data_r4qlfsf
# 
_audit.revision_id    1_0
_audit.creation_date  2014-11-26
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4qlf 
_cell.length_a      33.4890 
_cell.length_b      34.4310 
_cell.length_c      134.2340 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.00000 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.441 
_diffrn_reflns.pdbx_d_res_low    67.117 
_diffrn_reflns.limit_h_max       23 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       23 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       93 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            29010 
_diffrn_reflns.pdbx_number_obs   27927 
# 
_entry.id   4qlf 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4qlf 
_symmetry.space_group_name_H-M   'P 2 21 21' 
_symmetry.Int_Tables_number      3018 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'           
2 'X,  -Y,  -Z'         
3 '-X,  Y+1/2,  -Z+1/2' 
4 '-X,  -Y+1/2,  Z+1/2' 
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.intensity_meas
_refln.intensity_sigma
_refln.pdbx_I_plus
_refln.pdbx_I_plus_sigma
_refln.pdbx_I_minus
_refln.pdbx_I_minus_sigma
_refln.pdbx_F_plus
_refln.pdbx_F_plus_sigma
_refln.pdbx_F_minus
_refln.pdbx_F_minus_sigma
_refln.pdbx_anom_difference
_refln.pdbx_anom_difference_sigma
1 1 1    0    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0    4 o   95.086   1.5532   90.489   2.9519   90.489   2.9519   90.489   2.9519   95.086   1.5532   95.086   1.5532 -0.000000 0.000000 
1 1 1    0    0    6 o  768.368   11.816  5916.46  181.479  5916.46  181.479  5916.46  181.479  768.368   11.816  768.368   11.816 0.000000 0.000000 
1 1 1    0    0    8 f  339.583   5.2291  1154.31   35.496  1154.31   35.496  1154.31   35.496  339.583   5.2291  339.583   5.2291 0.000000 0.000000 
1 1 1    0    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   12 o  188.463   2.9769  355.480   11.215  355.480   11.215  355.480   11.215  188.463   2.9769  188.463   2.9769 0.000000 0.000000 
1 1 1    0    0   14 o  560.606   8.6233  3147.29   96.635  3147.29   96.635  3147.29   96.635  560.606   8.6233  560.606   8.6233 0.000000 0.000000 
1 1 1    0    0   16 o  171.654   2.8003  294.911   9.6078  294.911   9.6078  294.911   9.6078  171.654   2.8003  171.654   2.8003 -0.000000 0.000000 
1 1 1    0    0   18 o  379.808   5.8703  1444.33   44.568  1444.33   44.568  1444.33   44.568  379.808   5.8703  379.808   5.8703 0.000000 0.000000 
1 1 1    0    0   20 o  270.132   4.2335  730.527   22.859  730.527   22.859  730.527   22.859  270.132   4.2335  270.132   4.2335 0.000000 0.000000 
1 1 1    0    0   22 o   33.575   5.7869   12.123   3.5701   12.123   3.5701   12.123   3.5701   33.575   5.7869   33.575   5.7869 0.000000 0.000000 
1 1 1    0    0   24 o  266.986   4.1945  713.539   22.385  713.539   22.385  713.539   22.385  266.986   4.1945  266.986   4.1945 -0.000000 0.000000 
1 1 1    0    0   26 o  226.683   3.6329  514.325   16.461  514.325   16.461  514.325   16.461  226.683   3.6329  226.683   3.6329 -0.000000 0.000000 
1 1 1    0    0   28 o  1291.49   19.893 16743.79  513.562 16743.79  513.562 16743.79  513.562  1291.49   19.893  1291.49   19.893 0.000000 0.000000 
1 1 1    0    0   30 o  135.890   2.7236  184.894   7.3955  184.894   7.3955  184.894   7.3955  135.890   2.7236  135.890   2.7236 -0.000000 0.000000 
1 1 1    0    0   32 o  521.802   8.0452  2726.12   83.916  2726.12   83.916  2726.12   83.916  521.802   8.0452  521.802   8.0452 0.000000 0.000000 
1 1 1    0    0   34 o  628.933   9.6968  3961.74  121.908  3961.74  121.908  3961.74  121.908  628.933   9.6968  628.933   9.6968 -0.000000 0.000000 
1 1 1    0    0   36 o  372.811   5.8074  1391.39   43.278  1391.39   43.278  1391.39   43.278  372.811   5.8074  372.811   5.8074 -0.000000 0.000000 
1 1 1    0    0   38 f   80.014   3.4999   64.398   5.5778   64.398   5.5778   64.398   5.5778   80.014   3.4999   80.014   3.4999 -0.000000 0.000000 
1 1 1    0    0   40 o  645.029   9.9482  4169.14  128.269  4169.14  128.269  4169.14  128.269  645.029   9.9482  645.029   9.9482 -0.000000 0.000000 
1 1 1    0    0   42 o   99.814   3.4057   99.994   6.7814   99.994   6.7814   99.994   6.7814   99.814   3.4057   99.814   3.4057 0.000000 0.000000 
1 1 1    0    0   44 o  214.613   3.6955  461.125   15.851  461.125   15.851  461.125   15.851  214.613   3.6955  214.613   3.6955 0.000000 0.000000 
1 1 1    0    0   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   48 o   26.543   10.722   9.8311   5.5328   9.8311   5.5328   9.8311   5.5328   26.543   10.722   26.543   10.722 -0.000000 0.000000 
1 1 1    0    0   50 o  201.691   3.5268  407.357   14.217  407.357   14.217  407.357   14.217  201.691   3.5268  201.691   3.5268 -0.000000 0.000000 
1 1 1    0    0   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   54 o   18.899   9.9544   5.2342   4.9455   5.2342   4.9455   5.2342   4.9455   18.899   9.9544   18.899   9.9544 0.000000 0.000000 
1 1 1    0    0   56 o   18.667   9.8775   5.0950   4.8868   5.0950   4.8868   5.0950   4.8868   18.667   9.8775   18.667   9.8775 -0.000000 0.000000 
1 1 1    0    0   58 o  269.793   4.3314  729.229   23.358  729.229   23.358  729.229   23.358  269.793   4.3314  269.793   4.3314 0.000000 0.000000 
1 1 1    0    0   60 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   62 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   64 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   66 o   81.040   3.4224   66.092   5.5256   66.092   5.5256   66.092   5.5256   81.040   3.4224   81.040   3.4224 0.000000 0.000000 
1 1 1    0    0   68 o   20.042   10.278   5.9837   5.1779   5.9837   5.1779   5.9837   5.1779   20.042   10.278   20.042   10.278 0.000000 0.000000 
1 1 1    0    0   70 o   88.470   3.3369   78.712   5.8860   78.712   5.8860   78.712   5.8860   88.470   3.3369   88.470   3.3369 0.000000 0.000000 
1 1 1    0    0   72 o   24.729   10.640   8.8364   5.3622   8.8364   5.3622   8.8364   5.3622   24.729   10.640   24.729   10.640 -0.000000 0.000000 
1 1 1    0    0   74 o  135.604   3.1269  184.519   8.4704  184.519   8.4704  184.519   8.4704  135.604   3.1269  135.604   3.1269 0.000000 0.000000 
1 1 1    0    0   76 o   49.065   6.4324   25.526   6.1401   25.526   6.1401   25.526   6.1401   49.065   6.4324   49.065   6.4324 0.000000 0.000000 
1 1 1    0    0   78 o   46.305   7.5284   23.073   6.5055   23.073   6.5055   23.073   6.5055   46.305   7.5284   46.305   7.5284 0.000000 0.000000 
1 1 1    0    0   80 o   54.825   5.8815   31.409   6.3181   31.409   6.3181   31.409   6.3181   54.825   5.8815   54.825   5.8815 -0.000000 0.000000 
1 1 1    0    0   82 o   72.387   4.6671   53.464   6.6992   53.464   6.6992   53.464   6.6992   72.387   4.6671   72.387   4.6671 -0.000000 0.000000 
1 1 1    0    0   84 o   67.795   5.0790   47.169   6.8098   47.169   6.8098   47.169   6.8098   67.795   5.0790   67.795   5.0790 0.000000 0.000000 
1 1 1    0    0   86 o   89.498   4.7885   81.520   8.5194   81.520   8.5194   81.520   8.5194   89.498   4.7885   89.498   4.7885 -0.000000 0.000000 
1 1 1    0    0   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    0   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1    1 o   97.642   1.5285   95.483   2.9815   96.091   4.2420   94.890   4.1913   97.949   2.1678   97.335   2.1554 0.000000 0.000000 
1 1 1    0    1    2 o  164.959   1.8039  272.338   5.9482  271.150   8.3843  273.543   8.4399  164.596   2.5483  165.321   2.5540 -0.000000 0.000000 
1 1 1    0    1    3 o   65.100   1.1810   42.467   1.5354   42.427   2.1667   42.507   2.1761   65.070   1.6673   65.131   1.6730 0.000000 0.000000 
1 1 1    0    1    4 o  352.460   3.8347  1243.44   27.010  1262.45   38.769  1225.50   37.650  355.075   5.4621  349.844   5.3839 0.000000 0.000000 
1 1 1    0    1    5 o   92.862   1.0965   86.285   2.0345   87.255   2.9215   85.371   2.8349   93.368   1.5655   92.356   1.5357 -0.000000 0.000000 
1 1 1    0    1    6 o  342.411   4.6025  1156.84   29.087  1129.19   34.781  1221.15   53.050  335.824   5.1812  348.998   7.6084 -0.000000 0.000000 
1 1 1    0    1    7 o  200.102   3.1129  400.871   12.437  408.786   17.957  393.572   17.243  201.998   4.4496  198.205   4.3544 -0.000000 0.000000 
1 1 1    0    1    8 o  389.663   4.2446  1520.54   33.062  1519.67   46.710  1521.41   46.802  389.552   5.9985  389.774   6.0070 -0.000000 0.000000 
1 1 1    0    1    9 o  105.822   1.3167  112.077   2.7846  113.543   3.9686  110.655   3.9080  106.504   1.8644  105.140   1.8598 0.000000 0.000000 
1 1 1    0    1   10 o  206.483   2.2823  426.428   9.4142  435.495   13.602  418.092   13.043  208.587   3.2624  204.378   3.1926 -0.000000 0.000000 
1 1 1    0    1   11 o  627.420   8.3234  3996.19  100.350  4124.42  126.834  3781.57  164.088  641.385   9.8927  613.454   13.388 -0.000000 0.000000 
1 1 1    0    1   12 o  305.191   4.7217  933.539   28.790  935.550   40.812  931.547   40.618  305.518   6.6863  304.864   6.6688 -0.000000 0.000000 
1 1 1    0    1   13 o  127.926   2.2569  163.996   5.7653  163.555   8.2278  164.422   8.0810  127.754   3.2247  128.098   3.1585 -0.000000 0.000000 
1 1 1    0    1   14 o  363.381   3.9674  1322.22   28.818  1323.18   40.788  1321.27   40.721  363.512   5.6133  363.250   5.6080 0.000000 0.000000 
1 1 1    0    1   15 o  208.206   2.3268  433.787   9.6811  428.304   13.509  439.576   13.881  206.855   3.2671  209.558   3.3138 0.000000 0.000000 
1 1 1    0    1   16 o   58.963   2.2681   35.627   2.3760   33.859   4.4469   36.333   2.8109   57.790   3.8831   60.137   2.3448 -0.000000 0.000000 
1 1 1    0    1   17 o   67.402   2.0475   45.197   2.6632   43.776   3.3482   47.645   4.3942   66.011   2.5443   68.792   3.2087 0.000000 0.000000 
1 1 1    0    1   18 o  279.094   3.7944  767.518   19.522  814.102   35.720  747.679   23.311  284.933   6.2750  273.255   4.2678 -0.000000 0.000000 
1 1 1    0    1   19 o  284.600   3.1351  809.721   17.811  838.212   26.024  784.614   24.430  289.299   4.5002  279.902   4.3663 -0.000000 0.000000 
1 1 1    0    1   20 o  128.706   1.7022  165.674   4.3758  172.402   6.3147  159.460   6.0692  131.219   2.4080  126.193   2.4067 -0.000000 0.000000 
1 1 1    0    1   21 o  154.428   2.6904  238.502   8.2858  248.969   12.131  229.350   11.344  157.597   3.8540  151.259   3.7550 -0.000000 0.000000 
1 1 1    0    1   22 o   85.051   2.4591   72.446   4.1554   65.202   5.6980   80.676   6.0731   80.494   3.5544   89.607   3.3994 0.000000 0.000000 
1 1 1    0    1   23 o  232.113   2.6080  538.249   12.082  559.693   17.696  519.527   16.535  236.433   3.7444  227.793   3.6314 -0.000000 0.000000 
1 1 1    0    1   24 f   56.787   2.4979   32.716   2.8023   36.017   3.9648   29.421   3.9615   59.725   3.3411   53.849   3.7141 -0.000000 0.000000 
1 1 1    0    1   25 f  172.985   2.0722  298.634   7.1486  286.352   9.7248  313.074   10.544  169.128   2.8768  176.843   2.9831 0.000000 0.000000 
1 1 1    0    1   26 o  453.205   4.9541  2056.07   44.855  2014.35   62.176  2101.35   64.773  448.419   6.9366  457.991   7.0752 0.000000 0.000000 
1 1 1    0    1   27 o  1082.57   11.818 11760.04  255.288 12210.08  374.637 11369.92  348.809  1101.77   17.011  1063.38   16.410 -0.000000 0.000000 
1 1 1    0    1   28 o  458.473   5.0096  2097.49   45.780  2010.19   61.992  2202.21   67.896  448.026   6.9221  468.920   7.2435 0.000000 0.000000 
1 1 1    0    1   29 o   65.542   2.4199   43.305   3.1507   45.875   4.4987   40.830   4.4141   67.477   3.3511   63.606   3.4920 -0.000000 0.000000 
1 1 1    0    1   30 f  680.926   7.4256  4643.27  100.995  4539.81  139.605  4756.86  146.287  672.990   10.378  688.862   10.624 0.000000 0.000000 
1 1 1    0    1   31 o  303.300   3.3662  919.201   20.378  890.861   27.928  951.474   29.802  298.311   4.6835  308.289   4.8362 0.000000 0.000000 
1 1 1    0    1   32 o  250.665   2.8317  628.724   14.183  638.208   20.369  619.798   19.761  252.498   4.0359  248.831   3.9731 -0.000000 0.000000 
1 1 1    0    1   33 f  638.568   6.9599  4085.82   88.817  4031.69  123.905  4143.03  127.380  634.226   9.7734  642.910   9.9118 0.000000 0.000000 
1 1 1    0    1   34 o  189.318   2.3008  358.469   8.6998  367.253   12.591  350.444   12.035  191.535   3.2889  187.100   3.2183 -0.000000 0.000000 
1 1 1    0    1   35 o  393.377   4.3208  1549.73   33.975  1555.53   48.255  1544.02   47.843  394.106   6.1254  392.647   6.0957 -0.000000 0.000000 
1 1 1    0    1   36 o  433.292   4.7596  1880.58   41.224  1884.44   58.368  1876.74   58.231  433.736   6.7322  432.848   6.7301 0.000000 0.000000 
1 1 1    0    1   37 o  598.688   6.5355  3592.98   78.206  3619.60  111.465  3567.17  109.756  600.867   9.2803  596.509   9.2048 -0.000000 0.000000 
1 1 1    0    1   38 o  319.487   3.5623  1022.05   22.749  1018.54   32.034  1025.62   32.312  318.935   5.0248  320.040   5.0509 0.000000 0.000000 
1 1 1    0    1   39 f  289.319   3.2585  837.976   18.840  846.214   26.959  830.111   26.340  290.707   4.6395  287.931   4.5767 -0.000000 0.000000 
1 1 1    0    1   40 o   98.687   2.2435   97.840   4.4115  103.204   6.2128   92.385   6.2652  101.438   3.0686   95.936   3.2736 0.000000 0.000000 
1 1 1    0    1   41 o  593.025   6.4949  3527.84   76.991  3520.83  108.629  3534.93  109.137  592.435   9.1729  593.616   9.1975 0.000000 0.000000 
1 1 1    0    1   42 o   96.284   2.5216   93.328   4.8282   86.194   6.8610  100.327   6.7958   92.597   3.7177   99.971   3.4075 -0.000000 0.000000 
1 1 1    0    1   43 o  140.562   2.2459  197.970   6.3006  198.422   8.7280  197.478   9.1047  140.735   3.1042  140.388   3.2465 0.000000 0.000000 
1 1 1    0    1   44 o   21.721   7.1555   6.2037   4.1434   0.8537   5.9942   11.099   5.7339   14.802   9.4389   28.641   10.757 -0.000000 0.000000 
1 1 1    0    1   45 o  104.830   2.4678  110.340   5.1584  109.876   7.4109  110.777   7.1846  104.608   3.5512  105.052   3.4276 -0.000000 0.000000 
1 1 1    0    1   46 o  120.284   2.2409  145.075   5.3825  144.486   7.6388  145.655   7.5854  120.039   3.1868  120.529   3.1515 0.000000 0.000000 
1 1 1    0    1   47 o   45.249   5.2508   22.468   4.2499   25.777   5.8566   18.788   6.1767   49.641   6.0476   40.857   8.5854 0.000000 0.000000 
1 1 1    0    1   48 f   13.366   6.1777  -0.2782   3.9227  -0.3564   5.4878  -0.1964   5.6093   13.230   8.6639   13.502   8.8086 -0.000000 0.000000 
1 1 1    0    1   49 o   62.699   3.3992   40.091   4.1985   36.194   5.8825   44.137   5.9941   59.485   5.0131   65.912   4.5921 0.000000 0.000000 
1 1 1    0    1   50 o   23.757   7.2759   7.9981   3.8156   10.979   5.4250   5.0803   5.3677   28.712   10.343   18.802   10.236 0.000000 0.000000 
1 1 1    0    1   51 o   14.062   6.3099   0.6148   3.8357  -1.4174   5.5352   2.4920   5.3200   12.522   8.3666   15.601   9.4477 -0.000000 0.000000 
1 1 1    0    1   52 o   16.994   6.6473   2.6903   3.7326  -1.5683   5.2028   7.2067   5.3580   11.978   8.0321   22.010   10.594 0.000000 0.000000 
1 1 1    0    1   53 o  100.325   2.2516  101.046   4.5077  101.132   6.3447  100.959   6.4054  100.370   3.1676  100.281   3.2009 0.000000 0.000000 
1 1 1    0    1   54 o   36.844   5.7185   15.910   3.5913   10.194   4.9650   22.183   5.2011   27.734   9.8515   45.955   5.8094 -0.000000 0.000000 
1 1 1    0    1   55 o  161.524   2.1652  261.277   6.9836  257.885   9.6609  264.990   10.107  160.430   3.0133  162.617   3.1101 0.000000 0.000000 
1 1 1    0    1   56 o  131.098   2.0429  172.201   5.3496  168.420   7.4867  176.146   7.6469  129.626   2.8910  132.570   2.8871 0.000000 0.000000 
1 1 1    0    1   57 o  120.373   2.8226  145.536   6.7696  143.869   9.3088  147.406   9.8626  119.653   3.8990  121.092   4.0826 -0.000000 0.000000 
1 1 1    0    1   58 o  100.336   2.1637  101.082   4.3317   98.061   6.1237  104.108   6.1281   98.825   3.1050  101.847   3.0143 0.000000 0.000000 
1 1 1    0    1   59 o  121.045   2.0150  146.815   4.8700  149.775   7.0164  144.063   6.7648  122.220   2.8739  119.869   2.8253 0.000000 0.000000 
1 1 1    0    1   60 o   76.690   2.5113   59.290   3.8336   58.761   5.4528   59.808   5.3908   76.343   3.5882   77.037   3.5145 -0.000000 0.000000 
1 1 1    0    1   61 o  124.403   2.7779  154.900   6.8748  148.140   9.2888  163.087   10.223  121.420   3.8335  127.387   4.0214 -0.000000 0.000000 
1 1 1    0    1   62 o  115.488   2.0820  133.783   4.8015  136.555   6.8152  131.051   6.7658  116.680   2.9245  114.296   2.9642 -0.000000 0.000000 
1 1 1    0    1   63 o   97.107   2.1992   94.709   4.2615   94.664   6.0462   94.753   6.0073   97.082   3.1210   97.131   3.0993 0.000000 0.000000 
1 1 1    0    1   64 o   10.246   5.0537  -3.8928   3.5204  -3.3666   4.8635  -4.4720   5.1024   10.361   7.1951   10.131   7.0986 -0.000000 0.000000 
1 1 1    0    1   65 o  102.833   2.1598  106.121   4.4285  107.583   6.4329  104.804   6.1057  103.499   3.1139  102.167   2.9938 -0.000000 0.000000 
1 1 1    0    1   66 o   24.989   7.2923   8.9082   3.6485   10.031   5.0916   7.7228   5.2306   27.168   10.112   22.810   10.510 0.000000 0.000000 
1 1 1    0    1   67 o  235.082   2.7429  554.646   12.887  553.542   18.090  555.784   18.364  234.850   3.8536  235.314   3.9043 0.000000 0.000000 
1 1 1    0    1   68 o   54.414   3.5503   30.606   3.7856   33.271   5.3224   27.877   5.3854   56.969   4.7346   51.859   5.2917 0.000000 0.000000 
1 1 1    0    1   69 o   72.653   2.7281   53.427   3.9391   54.006   5.5184   52.826   5.6245   73.071   3.7978   72.235   3.9174 0.000000 0.000000 
1 1 1    0    1   70 o   49.031   3.9095   25.127   3.7320   25.072   5.5395   25.173   5.0500   48.869   5.8052   49.192   5.2380 -0.000000 0.000000 
1 1 1    0    1   71 f   15.310   6.2986   0.2368   3.7187   6.7165   5.4345  -5.4687   5.0995   20.992   10.582   9.6274   6.8340 -0.000000 0.000000 
1 1 1    0    1   72 o   39.576   5.4115   17.402   3.8082   18.192   5.7527   16.786   5.0809   40.175   8.0642   38.976   7.2185 -0.000000 0.000000 
1 1 1    0    1   73 o   95.187   2.4464   91.271   4.6396   90.150   6.4089   92.505   6.7252   94.584   3.3975   95.790   3.5208 0.000000 0.000000 
1 1 1    0    1   74 o   14.942   6.5807   1.5703   4.0022  -0.8531   5.9370   3.5889   5.4184   13.226   8.7937   16.658   9.7925 -0.000000 0.000000 
1 1 1    0    1   75 o   71.532   3.1912   52.275   4.5225   53.503   6.2962   50.966   6.5003   72.454   4.3781   70.611   4.6439 0.000000 0.000000 
1 1 1    0    1   76 o   30.310   7.2213   12.739   4.1591   8.9289   6.1334   15.982   5.6590   23.982   11.358   36.637   8.9217 -0.000000 0.000000 
1 1 1    0    1   77 o   12.975   6.1778  -1.6559   4.3840  -2.0588   5.9135  -1.1642   6.5325   12.350   8.3710   13.600   9.0877 0.000000 0.000000 
1 1 1    0    1   78 o   42.176   6.2842   20.502   4.5934   26.590   6.6693   15.008   6.3357   50.469   6.6354   33.884   10.674 -0.000000 0.000000 
1 1 1    0    1   79 o  144.600   2.3845  211.066   6.8813  208.216   9.9084  213.722   9.5639  143.624   3.4539  145.576   3.2886 -0.000000 0.000000 
1 1 1    0    1   80 f   80.951   3.0676   67.135   4.9156   61.664   7.0487   72.316   6.8585   77.610   4.5742   84.293   4.0888 -0.000000 0.000000 
1 1 1    0    1   81 o  123.822   2.4477  155.117   6.0277  153.312   8.8937  156.651   8.1978  123.091   3.6195  124.552   3.2960 -0.000000 0.000000 
1 1 1    0    1   82 o   67.442   3.5000   47.003   4.6635   46.763   6.4226   47.271   6.7827   67.314   4.8202   67.570   5.0759 0.000000 0.000000 
1 1 1    0    1   83 o   86.332   2.9136   76.197   4.9852   80.663   6.8936   71.299   7.2180   89.100   3.8844   83.565   4.3436 0.000000 0.000000 
1 1 1    0    1   84 o   30.555   7.8270   13.389   4.5421   10.635   6.5936   15.875   6.2659   25.964   11.809   35.146   10.276 -0.000000 0.000000 
1 1 1    0    1   85 o   89.682   2.9168   80.574   5.1360   73.674   6.6317   90.917   8.1187   85.030   3.9174   94.334   4.3226 0.000000 0.000000 
1 1 1    0    1   86 o   31.342   9.0688   14.498   5.4303   17.209   8.9508   12.919   6.8310   33.391   13.664   29.294   11.928 -0.000000 0.000000 
1 1 1    0    1   87 o   24.815   10.776   9.6920   10.021   9.1687   13.339   10.370   15.181   24.203   14.800   25.427   15.668 0.000000 0.000000 
1 1 1    0    1   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    1   93 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2    0 o  292.158   4.5168  855.079   26.363  850.136   37.055  860.146   37.515  291.303   6.3670  293.012   6.4085 -0.000000 0.000000 
1 1 1    0    2    1 o  175.667   1.9251  308.858   6.7598  309.091   9.5660  308.627   9.5535  175.733   2.7232  175.602   2.7217 0.000000 0.000000 
1 1 1    0    2    2 o  300.271   3.2724  902.653   19.641  900.826   27.723  904.493   27.831  299.967   4.6235  300.576   4.6321 0.000000 0.000000 
1 1 1    0    2    3 o  215.330   2.3514  464.084   10.121  461.816   14.246  466.396   14.382  214.799   3.3178  215.861   3.3330 0.000000 0.000000 
1 1 1    0    2    4 o  164.387   1.8093  270.459   5.9451  271.280   8.4285  269.647   8.3870  164.635   2.5611  164.139   2.5562 -0.000000 0.000000 
1 1 1    0    2    5 o  115.972   1.8782  134.716   4.3512  135.795   6.1872  133.660   6.1204  116.432   2.6601  115.512   2.6524 -0.000000 0.000000 
1 1 1    0    2    6 o  281.488   4.3487  794.028   24.455  798.755   34.793  789.412   34.379  282.315   6.1686  280.661   6.1312 0.000000 0.000000 
1 1 1    0    2    7 o  400.392   4.3577  1605.31   34.874  1617.30   49.681  1593.67   48.967  401.864   6.1846  398.920   6.1406 -0.000000 0.000000 
1 1 1    0    2    8 o  339.720   3.7087  1155.23   25.180  1141.24   35.187  1169.92   36.049  337.614   5.2138  341.826   5.2759 -0.000000 0.000000 
1 1 1    0    2    9 o   72.690   1.6968   53.016   2.4604   54.471   3.4920   51.582   3.4673   73.686   2.3749   71.694   2.4242 -0.000000 0.000000 
1 1 1    0    2   10 o   87.912   1.2572   77.345   2.2074   76.156   3.0668   78.624   3.1798   87.211   1.7599   88.613   1.7958 -0.000000 0.000000 
1 1 1    0    2   11 o  458.989   4.9959  2109.27   45.821  2144.68   65.870  2076.06   63.781  462.717   7.1215  455.261   7.0086 -0.000000 0.000000 
1 1 1    0    2   12 o  111.966   1.7797  128.055   3.8383  115.442   6.1445  136.126   4.9153  107.321   2.8672  116.611   2.1091 -0.000000 0.000000 
1 1 1    0    2   13 o  1010.27   11.026 10258.73  222.570 10079.52  309.180 10451.50  320.658  1001.16   15.449  1019.37   15.737 0.000000 0.000000 
1 1 1    0    2   14 o  552.746   6.0203  3060.09   66.480  3125.72   96.029  2999.69   92.125  558.424   8.6028  547.068   8.4244 -0.000000 0.000000 
1 1 1    0    2   15 o  515.806   5.6199  2666.46   57.942  2649.14   81.420  2684.23   82.474  514.111   7.9227  517.500   7.9728 0.000000 0.000000 
1 1 1    0    2   16 f  519.407   5.6638  2704.82   58.805  2704.71   83.113  2704.94   83.212  519.397   8.0052  519.418   8.0144 -0.000000 0.000000 
1 1 1    0    2   17 o  258.866   2.8603  669.748   14.780  693.322   21.608  649.024   20.260  263.137   4.1082  254.596   3.9811 -0.000000 0.000000 
1 1 1    0    2   18 o   35.416   3.5754   13.756   2.1716   9.2313   3.0776   18.243   3.0647   28.607   6.1296   42.225   3.6825 0.000000 0.000000 
1 1 1    0    2   19 o  456.093   7.0655  2090.96   64.353  2130.01   92.688  2054.61   89.418  460.185   10.081  452.001   9.9019 -0.000000 0.000000 
1 1 1    0    2   20 o  263.969   2.9261  697.517   15.434  687.298   21.495  708.394   22.177  261.976   4.1046  265.963   4.1715 0.000000 0.000000 
1 1 1    0    2   21 o   71.037   1.9242   50.595   2.7222   53.128   3.9595   48.325   3.7487   72.725   2.7306   69.348   2.7118 -0.000000 0.000000 
1 1 1    0    2   22 o  243.333   2.7162  592.852   13.211  592.261   18.685  593.442   18.682  243.212   3.8434  243.454   3.8390 -0.000000 0.000000 
1 1 1    0    2   23 o  115.288   2.5608  133.318   5.8772  132.792   8.0276  133.926   8.6281  115.055   3.4957  115.520   3.7431 0.000000 0.000000 
1 1 1    0    2   24 o  253.367   3.9989  640.915   20.181  612.378   27.299  675.305   29.968  247.176   5.5283  259.557   5.7793 0.000000 0.000000 
1 1 1    0    2   25 o  412.657   4.5099  1699.99   37.106  1631.87   50.346  1781.00   54.899  403.645   6.2398  421.669   6.5132 0.000000 0.000000 
1 1 1    0    2   26 o   40.902   3.3651   17.406   2.6895   17.581   3.8266   17.235   3.7808   41.112   4.7625   40.692   4.7556 0.000000 0.000000 
1 1 1    0    2   27 o  158.192   2.4493  247.375   7.1711  259.312   12.986  242.138   8.6016  160.859   4.0420  155.525   2.7673 0.000000 0.000000 
1 1 1    0    2   28 o  721.005   7.8597  5194.96  112.996  5439.83  167.055  4988.44  153.416  736.589   11.346  705.420   10.880 -0.000000 0.000000 
1 1 1    0    2   29 o  722.713   7.8749  5227.12  113.606  5408.10  166.068  5067.93  155.753  734.429   11.312  710.997   10.959 -0.000000 0.000000 
1 1 1    0    2   30 o   66.487   2.4890   44.121   3.2580   53.517   4.8648   36.479   4.3872   72.919   3.3509   60.055   3.6813 -0.000000 0.000000 
1 1 1    0    2   31 o  323.132   3.5704  1041.60   22.998  1093.56   34.087  998.186   31.158  330.500   5.1597  315.764   4.9364 -0.000000 0.000000 
1 1 1    0    2   32 o   45.383   3.5736   21.030   3.1794   17.005   4.3641   25.582   4.6414   40.857   5.3593   49.908   4.7287 0.000000 0.000000 
1 1 1    0    2   33 o  141.608   2.4364  202.889   6.5185  194.784   11.090  207.167   8.0570  139.375   3.9859  143.841   2.8030 -0.000000 0.000000 
1 1 1    0    2   34 o  493.318   5.3965  2430.42   53.081  2335.23   72.047  2543.44   78.504  482.798   7.4654  503.837   7.7948 0.000000 0.000000 
1 1 1    0    2   35 o  204.876   3.4416  420.376   14.075  428.204   20.346  413.190   19.492  206.702   4.9278  203.051   4.8057 0.000000 0.000000 
1 1 1    0    2   36 o  222.712   2.5955  496.000   11.543  484.626   15.917  508.619   16.765  220.023   3.6192  225.401   3.7212 0.000000 0.000000 
1 1 1    0    2   37 o  337.715   3.7404  1141.48   25.240  1122.52   35.105  1161.77   36.316  334.816   5.2453  340.615   5.3339 0.000000 0.000000 
1 1 1    0    2   38 o  353.760   5.5471  1255.19   39.204  1254.52   55.466  1255.85   55.419  353.665   7.8502  353.855   7.8393 0.000000 0.000000 
1 1 1    0    2   39 o  185.389   2.3130  343.367   8.5543  355.741   12.563  332.672   11.680  188.495   3.3349  182.283   3.2061 -0.000000 0.000000 
1 1 1    0    2   40 f  290.147   3.2675  842.992   18.950  844.513   26.834  841.479   26.766  290.408   4.6227  289.886   4.6192 0.000000 0.000000 
1 1 1    0    2   41 o   89.962   3.0887   80.102   5.1858   85.681   9.2087   77.512   6.2754   92.119   5.0298   87.805   3.5865 0.000000 0.000000 
1 1 1    0    2   42 o  373.374   4.1360  1396.71   30.868  1400.81   43.749  1392.64   43.560  373.920   5.8533  372.828   5.8451 0.000000 0.000000 
1 1 1    0    2   43 o  111.692   3.0938  125.378   6.8795  126.186   9.9961  124.651   9.4823  112.022   4.4772  111.363   4.2710 0.000000 0.000000 
1 1 1    0    2   44 o   27.763   7.6473   10.448   4.2611   14.187   6.2618   7.2231   5.8151   33.484   10.654   22.043   10.974 -0.000000 0.000000 
1 1 1    0    2   45 o  129.943   2.2201  169.247   5.7620  170.472   8.1344  168.015   8.1629  130.417   3.1226  129.469   3.1566 -0.000000 0.000000 
1 1 1    0    2   46 o  214.296   2.5843  459.900   11.066  464.121   15.863  455.900   15.444  215.251   3.6872  213.341   3.6219 -0.000000 0.000000 
1 1 1    0    2   47 o  139.328   2.1906  194.293   6.0931  200.378   8.8297  188.761   8.4187  141.409   3.1254  137.248   3.0704 0.000000 0.000000 
1 1 1    0    2   48 f  153.455   2.1724  235.901   6.6609  234.502   9.3664  237.333   9.4744  152.995   3.0638  153.915   3.0806 -0.000000 0.000000 
1 1 1    0    2   49 f  367.924   4.0799  1357.98   30.005  1354.61   42.339  1361.38   42.528  367.467   5.7641  368.382   5.7755 0.000000 0.000000 
1 1 1    0    2   50 o  135.341   2.1247  183.562   5.7444  180.901   8.0937  186.264   8.1544  134.350   3.0155  136.332   2.9939 0.000000 0.000000 
1 1 1    0    2   51 o  173.002   2.2483  299.827   7.7723  298.636   10.891  301.064   11.095  172.654   3.1565  173.350   3.2025 -0.000000 0.000000 
1 1 1    0    2   52 o   47.051   4.0380   22.681   3.7355   19.809   5.0773   26.070   5.5155   44.037   5.7890   50.065   5.6312 -0.000000 0.000000 
1 1 1    0    2   53 o  195.888   2.4041  384.470   9.4121  386.819   13.334  382.137   13.287  196.485   3.3954  195.290   3.4043 -0.000000 0.000000 
1 1 1    0    2   54 o  133.040   2.0586  177.391   5.4699  177.832   7.8422  176.973   7.6333  133.198   2.9470  132.883   2.8752 0.000000 0.000000 
1 1 1    0    2   55 o  128.386   2.0646  165.258   5.2932  163.796   7.5698  166.657   7.4044  127.824   2.9646  128.947   2.8743 0.000000 0.000000 
1 1 1    0    2   56 o  137.550   2.0659  189.365   5.6730  196.074   8.2277  183.284   7.8326  139.870   2.9441  135.230   2.8990 0.000000 0.000000 
1 1 1    0    2   57 o   36.204   5.6964   14.952   3.5931   12.958   5.0047   17.072   5.1620   32.879   8.8257   39.529   7.2043 -0.000000 0.000000 
1 1 1    0    2   58 o   92.404   2.5979   85.393   4.6330   83.850   5.8383   88.016   7.6139   91.348   3.2043   93.460   4.0902 0.000000 0.000000 
1 1 1    0    2   59 o   68.273   2.8583   47.177   3.8678   43.659   5.4049   50.869   5.5371   65.614   4.1529   70.931   3.9285 -0.000000 0.000000 
1 1 1    0    2   60 o   77.589   2.4759   60.584   3.8226   63.633   5.5103   57.756   5.3073   79.483   3.4807   75.695   3.5221 0.000000 0.000000 
1 1 1    0    2   61 o   47.664   3.7953   23.302   3.5397   28.247   5.1629   18.916   4.8623   52.357   5.0155   42.972   5.6974 0.000000 0.000000 
1 1 1    0    2   62 o  153.241   2.1239  235.292   6.5025  240.464   9.3052  230.356   9.0904  154.888   3.0064  151.595   3.0009 0.000000 0.000000 
1 1 1    0    2   63 o   78.110   2.4820   61.495   3.8588   61.076   5.5306   61.891   5.3865   77.839   3.5687   78.380   3.4506 0.000000 0.000000 
1 1 1    0    2   64 o  106.339   2.0936  113.528   4.4428  112.436   6.3653  114.566   6.2039  105.832   3.0127  106.846   2.9080 -0.000000 0.000000 
1 1 1    0    2   65 o  105.459   2.1290  111.570   4.4804  114.779   6.4501  108.577   6.2282  106.925   3.0215  103.992   3.0001 0.000000 0.000000 
1 1 1    0    2   66 o   45.778   3.9939   22.024   3.5632   21.367   5.0500   22.675   5.0283   45.023   5.7599   46.533   5.5342 -0.000000 0.000000 
1 1 1    0    2   67 o   18.814   6.8894   4.8085   3.6311   7.8689   5.1066   1.6786   5.1643   23.108   10.395   14.521   9.0443 -0.000000 0.000000 
1 1 1    0    2   68 o   42.583   4.5343   19.440   3.6356   20.541   5.0364   18.241   5.2535   44.024   5.8849   41.144   6.8998 0.000000 0.000000 
1 1 1    0    2   69 o   16.785   6.8419   3.7469   3.6383   4.1143   5.1849   3.3905   5.1067   17.258   9.8073   16.312   9.5428 -0.000000 0.000000 
1 1 1    0    2   70 o   40.237   5.2917   17.868   3.8383   17.825   5.3247   17.916   5.5379   40.330   7.2637   40.145   7.6971 0.000000 0.000000 
1 1 1    0    2   71 o   85.611   2.4643   74.020   4.1979   70.533   5.9930   77.380   5.8821   83.595   3.5990   87.627   3.3672 -0.000000 0.000000 
1 1 1    0    2   72 o   24.615   7.5817   8.9688   3.8691   8.3420   5.8471   9.4571   5.1605   23.416   11.089   25.814   10.342 -0.000000 0.000000 
1 1 1    0    2   73 o  100.429   2.3743  101.701   4.7519   98.311   6.8045  104.928   6.6391   98.768   3.4539  102.091   3.2589 -0.000000 0.000000 
1 1 1    0    2   74 o   21.176   7.5478   6.9008   4.0531   5.0038   6.0223   8.4716   5.4799   18.658   10.582   23.695   10.766 -0.000000 0.000000 
1 1 1    0    2   75 o  123.503   2.2962  153.377   5.6399  151.476   7.6178  155.684   8.3901  122.690   3.1089  124.316   3.3800 0.000000 0.000000 
1 1 1    0    2   76 o  118.584   2.3793  141.609   5.6001  143.322   8.4051  140.242   7.5098  119.180   3.5331  117.988   3.1876 -0.000000 0.000000 
1 1 1    0    2   77 f   30.024   6.9025   13.201   4.3649   18.303   5.7014   5.9772   6.7847   40.121   7.9910   19.927   11.257 0.000000 0.000000 
1 1 1    0    2   78 o   83.738   3.0489   71.572   5.0502   72.814   6.8380   70.081   7.4907   84.633   4.0598   82.843   4.5498 0.000000 0.000000 
1 1 1    0    2   79 o   37.002   6.8790   16.603   4.4044   21.245   6.7206   13.108   5.8313   42.794   8.9031   31.209   10.489 -0.000000 0.000000 
1 1 1    0    2   80 o   61.318   3.9181   39.260   4.6997   39.407   6.3124   39.079   7.0396   61.606   5.1944   61.030   5.8674 0.000000 0.000000 
1 1 1    0    2   81 o   45.512   5.1916   22.278   4.3792   26.005   6.7234   19.531   5.7714   49.350   7.0164   41.675   7.6539 -0.000000 0.000000 
1 1 1    0    2   82 o   13.424   6.2076  -1.4040   4.3302  -7.4043   6.5530   3.2468   5.7692   10.591   7.5679   16.257   9.8420 -0.000000 0.000000 
1 1 1    0    2   83 o   42.905   5.9995   20.960   4.5678   19.153   6.1545   23.176   6.8158   40.513   8.6504   45.296   8.3154 0.000000 0.000000 
1 1 1    0    2   84 o   19.675   7.6789   4.7689   4.6885   0.6294   6.2166   10.229   7.1399   14.330   9.3183   25.021   12.208 0.000000 0.000000 
1 1 1    0    2   85 o   19.108   7.4310   4.4238   4.8084  -2.1292   7.1215   9.9143   6.5187   13.473   9.1520   24.743   11.710 -0.000000 0.000000 
1 1 1    0    2   86 o   53.703   6.0154   32.840   5.7818   36.664   7.8065   28.194   8.6049   58.374   6.8457   49.033   9.8933 0.000000 0.000000 
1 1 1    0    2   87 o   39.095   11.525   24.434   9.4085   17.143   12.445   34.159   14.374   30.633   15.884   47.557   16.702 -0.000000 0.000000 
1 1 1    0    2   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    2   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3    1 o  543.974   5.9409  2961.75   64.541  3042.82   93.708  2888.58   89.021  551.039   8.5074  536.909   8.2946 -0.000000 0.000000 
1 1 1    0    3    2 o   44.125   1.0331   19.451   0.9076   20.965   1.3365   18.156   1.2363   45.716   1.4651   42.535   1.4570 -0.000000 0.000000 
1 1 1    0    3    3 o   74.663   1.2209   55.515   1.7203   54.865   2.1056   56.820   2.9835   74.029   1.4234   75.298   1.9842 -0.000000 0.000000 
1 1 1    0    3    4 o  414.862   4.5190  1723.62   37.474  1716.42   52.772  1730.94   53.224  413.989   6.3770  415.735   6.4046 0.000000 0.000000 
1 1 1    0    3    5 o   31.347   2.0465   10.572   1.1591   8.7149   1.9679   11.558   1.4343   28.901   3.4891   33.794   2.1398 -0.000000 0.000000 
1 1 1    0    3    6 o  419.346   4.5654  1761.12   38.269  1768.22   54.331  1754.13   53.912  420.185   6.4686  418.508   6.4444 0.000000 0.000000 
1 1 1    0    3    7 o   14.926   3.7648   3.0008   1.1645   1.5959   1.6551   4.3780   1.6387   10.553   5.7014   19.299   4.9183 0.000000 0.000000 
1 1 1    0    3    8 o  159.492   1.7960  254.585   5.7255  256.368   8.1477  252.845   8.0474  160.044   2.5469  158.941   2.5330 -0.000000 0.000000 
1 1 1    0    3    9 o  307.803   3.3620  948.336   20.682  938.244   28.936  958.877   29.572  306.130   4.7286  309.476   4.7803 0.000000 0.000000 
1 1 1    0    3   10 o  167.212   1.8859  279.812   6.3025  282.159   9.0030  277.557   8.8257  167.899   2.6826  166.525   2.6515 0.000000 0.000000 
1 1 1    0    3   11 o  102.987   1.6580  106.957   3.2608  103.765   5.4411  108.746   4.0732  101.751   2.6779  104.222   1.9556 -0.000000 0.000000 
1 1 1    0    3   12 o  168.864   1.9202  285.399   6.4806  286.902   9.2429  283.947   9.0888  169.300   2.7313  168.427   2.6997 0.000000 0.000000 
1 1 1    0    3   13 o  116.041   1.8405  136.960   4.0739  142.317   5.1139  127.654   6.7397  119.231   2.1461  112.851   2.9907 0.000000 0.000000 
1 1 1    0    3   14 o  242.920   2.6847  590.710   13.035  596.594   18.607  585.039   18.266  244.107   3.8133  241.732   3.7802 -0.000000 0.000000 
1 1 1    0    3   15 o   8.8117   4.1666  -0.7691   1.9417  -1.1162   2.6816  -0.3865   2.8151   8.3414   5.6476   9.2820   6.1276 -0.000000 0.000000 
1 1 1    0    3   16 o  216.190   2.4161  467.656   10.436  459.089   14.480  476.915   15.053  214.133   3.3829  218.248   3.4506 -0.000000 0.000000 
1 1 1    0    3   17 o  129.899   2.3718  169.125   6.1520  167.425   8.6148  170.895   8.7883  129.233   3.3380  130.564   3.3705 -0.000000 0.000000 
1 1 1    0    3   18 o   24.046   5.0673   7.4741   2.1994   9.2708   2.9685   5.2872   3.2749   28.882   5.7861   19.210   8.3205 -0.000000 0.000000 
1 1 1    0    3   19 o  157.413   1.8939  248.076   5.9586  247.670   8.4552  248.475   8.3985  157.285   2.6896  157.542   2.6672 0.000000 0.000000 
1 1 1    0    3   20 o   60.104   2.5021   37.279   2.8824   33.258   4.5697   39.936   3.7145   57.231   4.0326   62.977   2.9631 -0.000000 0.000000 
1 1 1    0    3   21 o  358.294   3.9270  1285.74   28.122  1274.19   39.421  1297.71   40.130  356.656   5.5294  359.931   5.5776 0.000000 0.000000 
1 1 1    0    3   22 o  109.042   1.6872  118.942   3.6728  115.423   5.0729  122.819   5.3244  107.349   2.3654  110.736   2.4066 0.000000 0.000000 
1 1 1    0    3   23 o  273.517   3.0350  748.997   16.593  751.135   23.489  746.868   23.444  273.907   4.2902  273.127   4.2942 0.000000 0.000000 
1 1 1    0    3   24 o  122.228   2.3975  149.771   5.8507  149.341   8.2344  150.209   8.3145  122.051   3.3791  122.404   3.4022 -0.000000 0.000000 
1 1 1    0    3   25 o  670.227   7.3007  4503.28   97.811  4503.93  138.340  4502.63  138.310  670.275   10.325  670.178   10.324 -0.000000 0.000000 
1 1 1    0    3   26 o  187.116   2.1923  350.191   8.1936  357.348   11.854  343.643   11.338  188.944   3.1388  185.287   3.0615 -0.000000 0.000000 
1 1 1    0    3   27 o  425.714   4.6585  1814.16   39.632  1788.37   55.300  1841.39   56.829  422.606   6.5463  428.821   6.6297 0.000000 0.000000 
1 1 1    0    3   28 f  220.683   3.5361  486.656   15.557  469.177   21.193  507.079   22.908  216.399   4.9024  224.967   5.0973 0.000000 0.000000 
1 1 1    0    3   29 o  348.177   4.7265  1193.64   30.307  1267.86   55.572  1162.21   36.157  355.642   7.8214  340.713   5.3090 -0.000000 0.000000 
1 1 1    0    3   30 o  631.514   6.8838  3992.19   86.815  3893.43  119.672  4101.90  126.134  623.293   9.6051  639.735   9.8635 0.000000 0.000000 
1 1 1    0    3   31 o  189.789   2.7528  364.789   10.016  345.993   16.476  375.806   12.614  185.820   4.4388  193.758   3.2572 -0.000000 0.000000 
1 1 1    0    3   32 o  114.021   2.3386  127.552   4.9268  123.191   5.8885  137.730   8.9952  110.889   2.6586  117.154   3.8482 0.000000 0.000000 
1 1 1    0    3   33 o   18.458   6.6905   4.9401   3.1444   3.8702   4.3727   6.0860   4.5250   16.618   9.1757   20.298   9.7395 0.000000 0.000000 
1 1 1    0    3   34 o  314.180   3.4823  988.169   21.867  997.613   31.231  979.088   30.626  315.651   4.9498  312.709   4.8996 -0.000000 0.000000 
1 1 1    0    3   35 o  241.866   3.4144  575.072   15.226  558.501   18.172  614.113   27.893  236.195   3.8491  247.537   5.6406 0.000000 0.000000 
1 1 1    0    3   36 o  322.859   3.5899  1043.71   23.167  1048.37   32.910  1039.13   32.618  323.573   5.0882  322.146   5.0655 -0.000000 0.000000 
1 1 1    0    3   37 o  744.171   8.1360  5558.00  120.997  5482.49  168.877  5637.66  173.445  738.994   11.432  749.348   11.579 0.000000 0.000000 
1 1 1    0    3   38 o  326.894   3.6346  1069.78   23.743  1055.26   33.120  1085.12   34.055  324.615   5.1043  329.173   5.1757 0.000000 0.000000 
1 1 1    0    3   39 o  293.165   3.2941  860.623   19.303  859.268   27.229  861.992   27.369  292.934   4.6503  293.396   4.6668 -0.000000 0.000000 
1 1 1    0    3   40 o  285.853   3.2250  818.166   18.425  812.072   25.843  824.467   26.278  284.772   4.5400  286.935   4.5817 0.000000 0.000000 
1 1 1    0    3   41 o   59.565   3.3557   36.245   3.9391   34.824   5.6818   37.561   5.4660   58.370   4.9349   60.760   4.5487 -0.000000 0.000000 
1 1 1    0    3   42 o   13.942   6.3134  -0.0904   3.9780   2.6932   5.6113  -2.9030   5.6403   16.123   9.7351   11.760   8.0414 0.000000 0.000000 
1 1 1    0    3   43 o   90.051   2.4658   81.270   4.4159   84.679   6.5208   78.383   6.0016   91.788   3.5638   88.314   3.4089 -0.000000 0.000000 
1 1 1    0    3   44 o   13.247   6.1133  -0.3025   3.8500  -1.4490   5.5824   0.7375   5.3167   12.575   8.4023   13.918   8.8819 0.000000 0.000000 
1 1 1    0    3   45 o   21.571   6.7383   6.3317   3.7563   10.724   5.0829   1.0459   5.5757   28.654   9.8715   14.489   9.1745 -0.000000 0.000000 
1 1 1    0    3   46 o   55.022   3.6489   31.169   3.9347   34.116   5.5828   28.260   5.5463   57.752   4.9013   52.292   5.4068 0.000000 0.000000 
1 1 1    0    3   47 o  250.547   4.1091  630.128   20.566  629.261   29.081  630.996   29.087  250.373   5.8145  250.720   5.8077 -0.000000 0.000000 
1 1 1    0    3   48 o  151.844   2.1423  230.951   6.4990  233.182   9.2902  228.814   9.0949  152.561   3.0475  151.127   3.0117 0.000000 0.000000 
1 1 1    0    3   49 o  468.750   5.1537  2206.41   48.262  2164.16   66.904  2252.24   69.686  464.096   7.2119  473.405   7.3641 -0.000000 0.000000 
1 1 1    0    3   50 o  183.207   2.2990  336.277   8.4167  337.559   11.815  334.956   11.994  183.565   3.2203  182.849   3.2820 -0.000000 0.000000 
1 1 1    0    3   51 o   53.916   3.6388   30.981   3.6988   24.740   5.6532   35.653   4.8911   48.600   5.9642   59.231   4.1705 0.000000 0.000000 
1 1 1    0    3   52 o  174.664   2.2282  305.545   7.7698  303.559   10.728  307.737   11.269  174.074   3.0835  175.255   3.2174 -0.000000 0.000000 
1 1 1    0    3   53 o  234.041   2.7160  548.826   12.701  554.903   18.252  543.121   17.684  235.292   3.8809  232.790   3.8006 0.000000 0.000000 
1 1 1    0    3   54 o  112.619   2.0737  126.716   4.6449  132.299   6.9436  122.194   6.2491  114.849   3.0276  110.388   2.8346 0.000000 0.000000 
1 1 1    0    3   55 o  257.892   2.9468  666.558   15.187  656.429   21.217  677.201   21.749  255.884   4.1483  259.898   4.1865 0.000000 0.000000 
1 1 1    0    3   56 o  200.753   2.4148  403.865   9.6863  402.510   13.523  405.293   13.881  200.412   3.3759  201.094   3.4537 -0.000000 0.000000 
1 1 1    0    3   57 o  108.549   2.1229  118.110   4.5984  121.491   6.6393  114.993   6.3751  110.041   3.0218  107.056   2.9826 0.000000 0.000000 
1 1 1    0    3   58 o  161.971   2.1332  262.786   6.9015  259.306   9.5829  266.535   9.9477  160.861   2.9809  163.082   3.0523 -0.000000 0.000000 
1 1 1    0    3   59 o  162.276   2.1287  263.612   6.8973  257.473   9.5139  270.414   10.014  160.289   2.9700  164.263   3.0504 -0.000000 0.000000 
1 1 1    0    3   60 o  260.636   3.6047  690.152   18.083  713.271   22.917  652.016   29.434  266.658   4.2996  254.614   5.7869 0.000000 0.000000 
1 1 1    0    3   61 o  252.305   2.8811  638.466   14.530  641.980   20.640  635.013   20.457  252.993   4.0815  251.617   4.0675 -0.000000 0.000000 
1 1 1    0    3   62 o  147.080   2.0587  216.812   6.0503  218.096   8.6090  215.558   8.5048  147.510   2.9207  146.650   2.9022 0.000000 0.000000 
1 1 1    0    3   63 o   14.602   6.2367   1.7486   3.4419   4.0495   4.7368  -0.8250   5.0097   16.987   9.4804   12.216   8.1059 -0.000000 0.000000 
1 1 1    0    3   64 o  186.697   2.3015  349.466   8.5877  351.940   12.204  347.039   12.086  187.352   3.2592  186.043   3.2505 -0.000000 0.000000 
1 1 1    0    3   65 o   14.765   6.2667   1.8680   3.4135   4.2842   4.8388  -0.5257   4.8162   17.353   9.6236   12.177   8.0295 0.000000 0.000000 
1 1 1    0    3   66 o   81.620   2.4467   67.182   3.9741   68.633   5.5323   65.635   5.7126   82.553   3.3628   80.686   3.5549 -0.000000 0.000000 
1 1 1    0    3   67 f   29.451   6.6317   11.234   3.4884   9.3956   5.0478   12.914   4.8262   25.953   10.191   32.950   8.4887 -0.000000 0.000000 
1 1 1    0    3   68 o   26.787   6.7417   9.7799   3.5137   6.6796   5.0057   12.791   4.9334   21.030   10.227   32.544   8.7869 -0.000000 0.000000 
1 1 1    0    3   69 o   54.066   3.5512   30.093   3.7722   31.329   5.5267   29.015   5.1614   55.104   5.0963   53.028   4.9470 -0.000000 0.000000 
1 1 1    0    3   70 o   38.153   5.4366   16.291   3.6708   14.615   5.0676   18.142   5.3244   35.490   8.2163   40.815   7.1216 0.000000 0.000000 
1 1 1    0    3   71 o  178.820   2.2936  320.893   8.1878  326.335   11.902  316.003   11.282  180.245   3.3040  177.395   3.1821 -0.000000 0.000000 
1 1 1    0    3   72 o  137.647   2.1974  190.387   6.0398  183.508   8.5231  197.325   8.5601  135.135   3.1574  140.159   3.0569 -0.000000 0.000000 
1 1 1    0    3   73 o  185.935   2.3934  347.625   8.8899  350.169   12.419  344.952   12.732  186.649   3.3291  185.220   3.4395 0.000000 0.000000 
1 1 1    0    3   74 o   95.220   2.5192   91.579   4.7676   92.030   6.4987   91.054   7.0159   95.513   3.4115   94.928   3.7077 0.000000 0.000000 
1 1 1    0    3   75 o  148.978   2.3208  223.658   6.8960  218.620   9.9782  228.264   9.5413  147.335   3.3902  150.621   3.1705 -0.000000 0.000000 
1 1 1    0    3   76 o   18.859   7.5298   4.3986   4.4524   8.3546   6.7861   1.4085   5.8997   22.917   11.763   14.801   9.4028 -0.000000 0.000000 
1 1 1    0    3   77 o   34.951   7.6345   15.624   4.5998   14.472   5.9694   17.309   7.2170   33.530   10.215   36.372   11.349 0.000000 0.000000 
1 1 1    0    3   78 o  100.822   2.7216  103.215   5.4130  101.733   8.2382  104.341   7.1806  100.079   4.1311  101.566   3.5444 -0.000000 0.000000 
1 1 1    0    3   79 o   13.406   6.3407  -1.0267   4.4319  -0.9249   6.9316  -1.0971   5.7640   14.100   9.4065   12.713   8.5051 -0.000000 0.000000 
1 1 1    0    3   80 o   19.782   7.8313   6.0392   4.6510   7.1728   6.1661   4.5431   7.0841   21.144   11.121   18.421   11.029 0.000000 0.000000 
1 1 1    0    3   81 o   44.426   5.6818   22.202   4.3969   23.076   5.6356   20.842   7.0292   47.208   5.8894   41.644   9.7185 0.000000 0.000000 
1 1 1    0    3   82 o   15.339   6.8896   1.2077   4.4280   3.9210   6.8898  -0.7017   5.7797   17.705   10.736   12.972   8.6379 -0.000000 0.000000 
1 1 1    0    3   83 o   91.407   2.8807   85.998   5.1610   78.871   7.8176   91.503   6.8711   87.825   4.4754   94.988   3.6283 -0.000000 0.000000 
1 1 1    0    3   84 o   14.667   6.7125  -2.1305   4.6603   5.5801   7.2646  -7.5228   6.0751   19.385   11.364   9.9486   7.1483 -0.000000 0.000000 
1 1 1    0    3   85 o   22.265   8.4089   8.0215   4.9876   6.8070   6.5400   9.7097   7.7108   20.496   11.258   24.034   12.494 0.000000 0.000000 
1 1 1    0    3   86 o   19.981   8.1806   1.5168   6.0668  -7.0111   7.9894   13.131   9.3236   12.253   8.6644   27.709   13.879 0.000000 0.000000 
1 1 1    0    3   87 o   40.609   11.994   27.399   9.8762   31.917   14.213   23.182   13.733   45.201   16.921   36.017   17.002 0.000000 0.000000 
1 1 1    0    3   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    3   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4    0 o  131.437   2.1176  172.765   5.5548  179.303   8.0743  166.891   7.6539  133.795   3.0208  129.078   2.9683 -0.000000 0.000000 
1 1 1    0    4    1 o  287.527   3.1465  827.178   18.076  812.291   25.116  843.175   26.037  284.846   4.4110  290.208   4.4883 0.000000 0.000000 
1 1 1    0    4    2 o  112.099   1.3173  125.772   2.9515  125.485   4.1522  126.066   4.1963  111.970   1.8553  112.228   1.8707 -0.000000 0.000000 
1 1 1    0    4    3 o  496.361   5.4166  2468.65   53.743  2465.56   75.911  2471.76   76.097  496.049   7.6556  496.672   7.6648 0.000000 0.000000 
1 1 1    0    4    4 o  362.586   3.9556  1316.05   28.661  1336.26   41.143  1296.99   39.949  365.289   5.6346  359.884   5.5532 0.000000 0.000000 
1 1 1    0    4    5 o  287.497   3.1407  827.361   18.046  836.024   25.792  819.052   25.259  288.971   4.4650  286.024   4.4180 0.000000 0.000000 
1 1 1    0    4    6 o  118.940   1.4100  141.446   3.3497  137.697   4.6312  145.560   4.8507  117.289   1.9755  120.592   2.0125 0.000000 0.000000 
1 1 1    0    4    7 o  361.720   4.8129  1324.18   33.354  1265.19   55.072  1358.36   41.916  355.166   7.7612  368.273   5.6939 -0.000000 0.000000 
1 1 1    0    4    8 o   47.307   1.5423   22.439   1.4497   24.345   2.1236   20.776   1.9838   49.195   2.1674   45.420   2.1947 0.000000 0.000000 
1 1 1    0    4    9 o   68.344   1.2824   46.819   1.7497   46.434   2.4946   47.192   2.4549   68.065   1.8355   68.623   1.7914 0.000000 0.000000 
1 1 1    0    4   10 o  159.680   1.8145  255.221   5.7912  256.190   8.2325  254.272   8.1481  159.979   2.5745  159.380   2.5576 0.000000 0.000000 
1 1 1    0    4   11 o  344.601   3.7617  1189.60   25.912  1192.24   36.721  1186.97   36.569  344.982   5.3251  344.220   5.3147 -0.000000 0.000000 
1 1 1    0    4   12 o  223.871   2.4759  501.801   11.079  502.447   15.670  501.155   15.667  224.015   3.4995  223.727   3.5033 -0.000000 0.000000 
1 1 1    0    4   13 o   69.348   1.4605   48.258   2.0194   48.914   2.8001   47.547   2.9150   69.846   2.0082   68.850   2.1213 -0.000000 0.000000 
1 1 1    0    4   14 f   82.297   1.4420   67.907   2.3686   69.340   3.3122   66.406   3.3885   83.192   1.9933   81.402   2.0844 -0.000000 0.000000 
1 1 1    0    4   15 o   75.899   1.8415   56.083   2.6306   63.013   4.6671   52.856   3.1848   79.202   2.9553   72.596   2.1979 -0.000000 0.000000 
1 1 1    0    4   16 o  296.729   3.2565  881.753   19.314  875.970   27.120  887.704   27.513  295.743   4.5876  297.715   4.6231 -0.000000 0.000000 
1 1 1    0    4   17 o  152.977   1.8244  234.233   5.5765  232.666   7.7773  235.891   8.0001  152.452   2.5523  153.503   2.6075 -0.000000 0.000000 
1 1 1    0    4   18 o  171.344   2.8274  294.138   9.6763  299.683   13.820  288.806   13.553  172.930   4.0005  169.758   3.9967 -0.000000 0.000000 
1 1 1    0    4   19 o  106.954   2.2050  114.396   4.6902  111.238   6.3280  118.245   6.9866  105.327   3.0094  108.581   3.2235 -0.000000 0.000000 
1 1 1    0    4   20 o  230.218   3.6451  531.167   16.765  531.435   23.756  530.902   23.662  230.275   5.1639  230.161   5.1461 0.000000 0.000000 
1 1 1    0    4   21 o  345.848   3.7880  1197.68   26.187  1204.73   37.219  1190.78   36.851  346.855   5.3681  344.842   5.3461 -0.000000 0.000000 
1 1 1    0    4   22 o  615.859   6.7086  3800.71   82.567  3749.09  115.213  3855.21  118.385  611.568   9.4245  620.149   9.5499 0.000000 0.000000 
1 1 1    0    4   23 o  186.034   3.0728  346.756   11.419  348.863   16.169  344.659   16.129  186.599   4.3377  185.468   4.3534 -0.000000 0.000000 
1 1 1    0    4   24 o   47.501   2.7472   23.336   2.5365   20.073   3.7155   26.184   3.4711   44.185   4.2783   50.817   3.4475 0.000000 0.000000 
1 1 1    0    4   25 o  177.999   3.0012  317.433   10.670  320.503   15.174  314.430   15.008  178.851   4.2475  177.146   4.2413 0.000000 0.000000 
1 1 1    0    4   26 o  150.963   1.9094  228.110   5.7597  229.741   8.2335  226.547   8.0603  151.490   2.7194  150.435   2.6809 0.000000 0.000000 
1 1 1    0    4   27 o  241.533   3.8656  584.552   18.652  584.552   26.385  584.552   26.372  241.533   5.4682  241.533   5.4654 -0.000000 0.000000 
1 1 1    0    4   28 f  149.718   2.7052  224.660   8.0855  224.078   11.584  225.213   11.291  149.524   3.8795  149.912   3.7711 0.000000 0.000000 
1 1 1    0    4   29 o  563.090   6.1426  3176.79   69.138  3165.61   97.367  3188.17   98.190  562.093   8.6657  564.088   8.7081 -0.000000 0.000000 
1 1 1    0    4   30 o  466.488   5.0975  2179.65   47.533  2176.21   67.062  2183.11   67.383  466.120   7.1974  466.857   7.2206 -0.000000 0.000000 
1 1 1    0    4   31 o  437.066   4.7834  1913.31   41.790  1919.86   59.363  1906.86   58.839  437.807   6.7833  436.324   6.7462 -0.000000 0.000000 
1 1 1    0    4   32 f  197.363   2.8499  382.225   10.373  410.588   19.018  370.215   12.375  202.419   4.7033  192.308   3.2196 -0.000000 0.000000 
1 1 1    0    4   33 o  155.681   2.4735  244.558   7.3408  248.846   9.1523  236.824   12.292  157.654   2.9049  153.708   4.0044 0.000000 0.000000 
1 1 1    0    4   34 o   28.471   6.4300   10.341   3.2636   11.951   4.5919   8.6985   4.6393   31.716   8.3997   25.226   9.7379 -0.000000 0.000000 
1 1 1    0    4   35 o   61.994   2.8490   39.239   3.4691   42.003   4.7176   35.985   5.1189   64.486   3.6830   59.503   4.3478 0.000000 0.000000 
1 1 1    0    4   36 o  175.316   2.2114  307.592   7.7466  300.171   10.826  315.378   11.089  173.148   3.1285  177.484   3.1262 -0.000000 0.000000 
1 1 1    0    4   37 o  118.585   2.0140  140.851   4.7669  142.066   6.8911  139.737   6.6011  119.072   2.8975  118.098   2.7982 0.000000 0.000000 
1 1 1    0    4   38 o  112.073   3.0598  125.539   6.7836  120.981   8.9818  131.591   10.350  109.735   4.1050  114.410   4.5386 -0.000000 0.000000 
1 1 1    0    4   39 o  438.851   4.8176  1929.47   42.251  1903.72   58.981  1956.61   60.555  435.848   6.7699  441.853   6.8560 -0.000000 0.000000 
1 1 1    0    4   40 o  253.192   2.8935  641.424   14.636  656.748   21.132  627.297   20.289  256.095   4.1282  250.289   4.0556 -0.000000 0.000000 
1 1 1    0    4   41 o   77.929   3.7622   61.638   5.8000   61.578   7.9942   61.705   8.4280   77.919   5.1764   77.938   5.4609 -0.000000 0.000000 
1 1 1    0    4   42 o  525.995   5.7634  2777.31   60.596  2765.56   85.356  2789.24   86.040  524.877   8.1355  527.113   8.1658 -0.000000 0.000000 
1 1 1    0    4   43 o   69.020   2.9106   48.200   3.9851   45.955   5.6142   50.479   5.6577   67.367   4.2005   70.674   4.0301 0.000000 0.000000 
1 1 1    0    4   44 o  195.335   2.3995  382.167   9.3675  382.411   13.313  381.928   13.183  195.395   3.4090  195.274   3.3779 0.000000 0.000000 
1 1 1    0    4   45 o  368.035   4.0780  1358.26   30.001  1356.98   42.379  1359.55   42.475  367.862   5.7634  368.209   5.7710 -0.000000 0.000000 
1 1 1    0    4   46 o   39.966   5.4052   17.634   3.8425   16.489   5.6360   18.629   5.2525   38.009   8.5037   41.923   6.6747 0.000000 0.000000 
1 1 1    0    4   47 o   29.451   6.7148   10.972   3.4716   11.874   5.1770   10.234   4.6796   30.699   9.6341   28.203   9.3563 0.000000 0.000000 
1 1 1    0    4   48 o   32.191   6.2118   13.205   3.5870   8.4794   5.3242   17.134   4.8541   24.221   10.614   40.161   6.4566 0.000000 0.000000 
1 1 1    0    4   49 o  143.290   2.0772  205.730   5.9469  205.089   8.4457  206.359   8.3752  143.067   2.9545  143.513   2.9206 0.000000 0.000000 
1 1 1    0    4   50 o  114.037   2.0465  129.993   4.6276  127.229   6.1570  133.583   7.0156  112.661   2.7361  115.413   3.0440 -0.000000 0.000000 
1 1 1    0    4   51 o  181.095   2.8350  319.636   9.2821  307.848   10.904  350.665   17.690  175.297   3.1123  186.893   4.7394 -0.000000 0.000000 
1 1 1    0    4   52 o   90.127   2.2488   82.145   3.9758   78.495   6.1300   84.794   5.2236   88.340   3.4813   91.915   2.8475 0.000000 0.000000 
1 1 1    0    4   53 o  180.110   2.2430  324.972   8.0647  323.954   11.130  326.096   11.702  179.821   3.0968  180.399   3.2456 -0.000000 0.000000 
1 1 1    0    4   54 o   24.936   6.8982   8.6755   3.2984   7.8750   5.1474   9.2332   4.2965   23.207   10.436   26.664   9.0235 0.000000 0.000000 
1 1 1    0    4   55 o  216.224   2.5415  468.555   10.983  478.089   15.605  459.198   15.459  218.407   3.5747  214.040   3.6136 -0.000000 0.000000 
1 1 1    0    4   56 o  184.025   2.2886  339.432   8.4152  336.221   12.003  342.536   11.802  183.163   3.2788  184.887   3.1937 0.000000 0.000000 
1 1 1    0    4   57 o  170.863   2.1864  292.622   7.4610  294.227   10.379  290.906   10.733  171.355   3.0306  170.370   3.1522 -0.000000 0.000000 
1 1 1    0    4   58 o   21.498   6.1844   6.0061   3.4594   0.0227   5.0662   11.233   4.7352   12.964   8.4227   30.033   9.0578 0.000000 0.000000 
1 1 1    0    4   59 o   18.437   6.9603   4.8926   3.4234   5.7592   5.2453   4.2496   4.5184   19.690   10.285   17.185   9.3809 0.000000 0.000000 
1 1 1    0    4   60 o  320.166   3.5718  1029.21   22.856  1022.55   32.038  1036.12   32.615  319.118   5.0226  321.215   5.0797 -0.000000 0.000000 
1 1 1    0    4   61 o   82.537   2.3312   68.614   3.8270   67.385   5.5629   69.718   5.2732   81.813   3.4126   83.261   3.1768 0.000000 0.000000 
1 1 1    0    4   62 o   26.749   6.8026   9.6845   3.3665   10.661   4.5207   8.4687   5.0442   29.203   8.8839   24.295   10.304 -0.000000 0.000000 
1 1 1    0    4   63 o  241.582   2.7840  585.273   13.438  576.114   18.685  595.083   19.339  239.631   3.9010  243.533   3.9729 -0.000000 0.000000 
1 1 1    0    4   64 o   57.913   3.1367   34.084   3.5617   33.086   4.7155   35.410   5.4346   56.980   4.1828   58.847   4.6754 -0.000000 0.000000 
1 1 1    0    4   65 o   47.768   3.7902   23.878   3.5212   21.397   5.0014   26.316   4.9583   45.079   5.6948   50.456   5.0032 0.000000 0.000000 
1 1 1    0    4   66 o   21.921   7.0677   7.0489   3.3996   8.4771   4.8995   5.7229   4.7209   24.354   10.134   19.488   9.8543 0.000000 0.000000 
1 1 1    0    4   67 o   49.453   3.7609   25.197   3.5573   18.470   4.8566   32.983   5.2252   42.180   5.8988   56.725   4.6670 -0.000000 0.000000 
1 1 1    0    4   68 o  222.470   2.6191  496.994   11.645  494.393   16.348  499.673   16.593  221.883   3.6862  223.056   3.7217 0.000000 0.000000 
1 1 1    0    4   69 o   10.252   5.0500  -4.5277   3.4867  -0.9355   5.0626  -7.7691   4.8091   12.155   8.0911   8.3494   6.0453 -0.000000 0.000000 
1 1 1    0    4   70 o   89.346   2.3007   80.255   4.0952   84.873   5.9349   76.057   5.6579   91.807   3.2411   86.885   3.2661 0.000000 0.000000 
1 1 1    0    4   71 o   67.080   2.9149   45.427   3.8618   48.974   5.8160   42.630   5.1645   69.404   4.2223   64.755   4.0197 -0.000000 0.000000 
1 1 1    0    4   72 o   16.870   6.9078   3.8192   3.7459   3.1749   5.4700   4.3882   5.1403   16.255   9.7097   17.484   9.8282 -0.000000 0.000000 
1 1 1    0    4   73 o   64.987   3.9013   41.265   4.6533   37.551   5.5347   50.221   8.5948   60.492   4.6283   69.481   6.2817 0.000000 0.000000 
1 1 1    0    4   74 o   65.672   3.2877   43.952   4.2624   40.456   5.7841   48.107   6.3054   62.786   4.6573   68.558   4.6418 0.000000 0.000000 
1 1 1    0    4   75 o   38.671   6.2079   17.482   4.1561   17.149   5.5493   17.907   6.2720   38.593   8.1773   38.748   9.3426 0.000000 0.000000 
1 1 1    0    4   76 o   81.258   2.8848   67.010   4.6576   69.733   6.7946   64.597   6.3970   82.809   4.1243   79.708   4.0348 -0.000000 0.000000 
1 1 1    0    4   77 o   68.319   3.4739   46.853   4.6361   57.006   7.2689   39.891   6.0194   74.488   4.9231   62.150   4.9025 -0.000000 0.000000 
1 1 1    0    4   78 f   13.259   6.2442  -1.6097   4.4747   1.6537   6.0782  -5.4709   6.6116   15.091   9.5668   11.426   8.0273 0.000000 0.000000 
1 1 1    0    4   79 o   72.034   3.2965   53.028   4.6933   56.216   6.9868   50.407   6.3356   73.981   4.7624   70.088   4.5593 -0.000000 0.000000 
1 1 1    0    4   80 o   15.909   6.9964   2.5646   4.3753   1.7269   6.6318   3.2103   5.8222   15.579   9.9316   16.238   9.8571 -0.000000 0.000000 
1 1 1    0    4   81 o   34.522   7.3099   15.621   4.3862   14.272   6.7283   16.617   5.7843   31.850   11.539   37.194   8.9769 -0.000000 0.000000 
1 1 1    0    4   82 o   34.457   6.9869   15.305   4.4479   22.215   6.5810   9.4940   6.0348   44.302   8.2319   24.613   11.292 -0.000000 0.000000 
1 1 1    0    4   83 o   54.100   4.2889   31.147   4.4727   31.117   5.8633   31.188   6.9173   54.366   5.4939   53.834   6.5876 0.000000 0.000000 
1 1 1    0    4   84 o  134.045   2.4263  181.277   6.4650  187.451   9.6844  176.313   8.6831  136.038   3.5649  132.051   3.2923 -0.000000 0.000000 
1 1 1    0    4   85 o  126.441   2.7799  161.533   6.9680  156.167   9.2680  168.508   10.568  124.118   3.7410  128.763   4.1129 0.000000 0.000000 
1 1 1    0    4   86 o   31.898   9.4799   15.859   6.6285   9.9027   9.1273   22.507   9.6420   24.039   13.264   39.758   13.548 0.000000 0.000000 
1 1 1    0    4   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    4   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5    1 f  224.516   2.4709  504.455   11.086  496.170   15.438  513.274   15.928  222.614   3.4693  226.417   3.5194 0.000000 0.000000 
1 1 1    0    5    2 o  349.112   3.8193  1220.12   26.636  1247.42   38.503  1195.08   36.887  352.848   5.4590  345.375   5.3430 0.000000 0.000000 
1 1 1    0    5    3 o  209.041   2.3047  437.490   9.6305  437.104   13.606  437.877   13.633  208.949   3.2576  209.133   3.2612 0.000000 0.000000 
1 1 1    0    5    4 o  501.548   5.4791  2523.30   54.926  2544.96   78.340  2502.35   77.029  503.659   7.7813  499.436   7.7157 0.000000 0.000000 
1 1 1    0    5    5 o  246.995   2.7107  610.799   13.382  605.250   18.757  616.551   19.097  245.853   3.8166  248.137   3.8502 -0.000000 0.000000 
1 1 1    0    5    6 o   20.903   3.6709   5.1304   1.3271   5.7333   1.8695   4.5178   1.8843   22.642   4.6744   19.165   5.6616 0.000000 0.000000 
1 1 1    0    5    7 o  341.217   4.5390  1182.08   29.805  1224.82   37.788  1111.72   48.486  349.629   5.4069  332.805   7.2922 0.000000 0.000000 
1 1 1    0    5    8 o  178.199   1.9927  317.647   7.0938  310.982   9.8307  324.887   10.246  176.251   2.7904  180.148   2.8455 0.000000 0.000000 
1 1 1    0    5    9 o  141.480   1.6415  200.321   4.6412  197.406   6.4947  203.362   6.6349  140.429   2.3138  142.532   2.3289 0.000000 0.000000 
1 1 1    0    5   10 o   87.593   1.6129   78.013   2.6989   72.936   4.4495   80.968   3.3947   85.271   2.6145   89.916   1.8896 -0.000000 0.000000 
1 1 1    0    5   11 o  164.069   1.8690  269.414   6.1286  272.716   8.7524  266.238   8.5844  165.055   2.6529  163.083   2.6335 -0.000000 0.000000 
1 1 1    0    5   12 o  448.399   4.8928  2015.49   43.854  2019.11   62.137  2011.89   61.903  448.799   6.9263  447.998   6.9125 -0.000000 0.000000 
1 1 1    0    5   13 o  242.260   2.6701  587.498   12.928  581.672   18.095  593.573   18.477  241.034   3.7557  243.485   3.7963 -0.000000 0.000000 
1 1 1    0    5   14 o  343.161   3.7511  1179.44   25.730  1184.96   36.577  1174.03   36.200  343.955   5.3200  342.367   5.2895 0.000000 0.000000 
1 1 1    0    5   15 o  178.126   2.0353  317.571   7.2458  320.233   10.347  315.009   10.150  178.858   2.8943  177.394   2.8625 0.000000 0.000000 
1 1 1    0    5   16 o  226.360   2.5146  512.885   11.377  516.888   16.222  509.010   15.960  227.229   3.5716  225.491   3.5409 0.000000 0.000000 
1 1 1    0    5   17 o  539.660   5.8901  2919.23   63.539  2919.49   89.926  2918.97   89.789  539.683   8.3358  539.638   8.3239 0.000000 0.000000 
1 1 1    0    5   18 o   62.160   2.6711   39.078   3.2951   39.344   4.6491   38.810   4.6711   62.379   3.7547   61.941   3.8002 0.000000 0.000000 
1 1 1    0    5   19 o  457.697   4.9910  2097.48   45.650  2068.78   63.641  2127.89   65.517  454.477   7.0053  460.916   7.1111 -0.000000 0.000000 
1 1 1    0    5   20 o   97.226   1.5836   94.634   3.0748   96.888   4.4156   92.511   4.2841   98.351   2.2474   96.101   2.2317 0.000000 0.000000 
1 1 1    0    5   21 o   49.449   3.3224   25.131   3.2096   25.244   4.3114   24.990   4.8072   49.657   4.4070   49.241   4.9731 -0.000000 0.000000 
1 1 1    0    5   22 o   43.231   2.8299   19.284   2.3912   20.844   3.3067   17.574   3.4621   45.200   3.7062   41.262   4.2776 -0.000000 0.000000 
1 1 1    0    5   23 o  100.384   1.7134  100.782   3.4263   98.738   4.6568  103.195   5.0592   99.280   2.3482  101.488   2.4959 -0.000000 0.000000 
1 1 1    0    5   24 o  167.281   2.8465  280.414   9.5101  276.928   13.479  283.868   13.419  166.242   4.0595  168.321   3.9912 0.000000 0.000000 
1 1 1    0    5   25 o  476.700   5.2012  2275.99   49.562  2279.19   70.183  2272.82   69.999  477.033   7.3601  476.366   7.3512 -0.000000 0.000000 
1 1 1    0    5   26 o   52.604   2.9693   28.218   3.0827   27.043   4.3578   29.394   4.3613   51.465   4.2914   53.743   4.1049 0.000000 0.000000 
1 1 1    0    5   27 o  151.132   2.7400  228.937   8.2679  229.951   11.578  227.882   11.811  151.478   3.8270  150.785   3.9224 -0.000000 0.000000 
1 1 1    0    5   28 o   28.501   5.9711   10.116   2.9638   9.1418   4.4102   10.919   4.0024   26.407   9.2410   30.594   7.5645 0.000000 0.000000 
1 1 1    0    5   29 o  159.374   2.0339  254.180   6.4768  247.215   9.0582  261.465   9.2644  157.138   2.8844  161.609   2.8683 0.000000 0.000000 
1 1 1    0    5   30 o  248.130   2.8072  616.360   13.923  617.098   19.764  615.633   19.616  248.277   3.9825  247.984   3.9574 0.000000 0.000000 
1 1 1    0    5   31 o   47.312   3.8123   23.672   3.3281   16.815   4.7127   30.494   4.7007   39.926   6.2612   54.697   4.3509 0.000000 0.000000 
1 1 1    0    5   32 o  581.418   6.3440  3388.62   73.729  3374.44  103.853  3403.02  104.690  580.194   8.9546  582.642   8.9889 -0.000000 0.000000 
1 1 1    0    5   33 o  100.848   2.6533  102.015   5.3116  103.631   7.9208  100.695   7.1601  101.556   3.9124  100.140   3.5851 -0.000000 0.000000 
1 1 1    0    5   34 o  363.082   4.8853  1329.05   33.728  1295.89   56.927  1346.98   41.867  359.436   7.9275  366.727   5.7113 -0.000000 0.000000 
1 1 1    0    5   35 o  333.455   4.5177  1118.56   28.564  1101.04   48.619  1127.79   35.299  331.334   7.3449  335.577   5.2623 -0.000000 0.000000 
1 1 1    0    5   36 f  221.258   2.5809  489.444   11.398  477.716   15.644  502.716   16.641  218.439   3.5831  224.077   3.7156 -0.000000 0.000000 
1 1 1    0    5   37 o  234.400   2.7104  549.766   12.693  539.030   17.630  561.319   18.289  232.026   3.8014  236.773   3.8645 -0.000000 0.000000 
1 1 1    0    5   38 o  486.926   5.3351  2371.53   51.832  2288.83   70.750  2467.34   76.150  477.802   7.4077  496.050   7.6798 -0.000000 0.000000 
1 1 1    0    5   39 o   30.420   6.9564   11.790   3.7353   12.168   5.1989   11.386   5.3704   31.259   9.5409   29.581   10.126 0.000000 0.000000 
1 1 1    0    5   40 o  203.919   2.4544  416.357   10.002  419.732   14.278  413.105   14.016  204.729   3.4894  203.108   3.4527 -0.000000 0.000000 
1 1 1    0    5   41 o   53.161   4.3519   29.432   4.2097   28.060   7.4003   30.089   5.1185   52.129   7.2649   54.194   4.7936 -0.000000 0.000000 
1 1 1    0    5   42 o   19.825   7.1566   5.8149   3.5700   5.0222   5.1300   6.5592   4.9713   18.636   10.047   21.015   10.195 0.000000 0.000000 
1 1 1    0    5   43 o  368.206   4.0736  1358.56   29.966  1332.45   41.564  1386.82   43.243  364.532   5.7042  371.881   5.8172 0.000000 0.000000 
1 1 1    0    5   44 o   92.900   2.2371   86.818   4.1361   83.852   5.9955   89.512   5.7133   91.363   3.2905   94.438   3.0318 0.000000 0.000000 
1 1 1    0    5   45 o  289.372   3.2529  838.926   18.811  825.577   26.265  852.984   26.955  287.011   4.5782  291.733   4.6223 0.000000 0.000000 
1 1 1    0    5   46 o   88.958   2.2561   79.932   3.9663   83.188   5.3325   75.900   5.9341   91.036   2.9355   86.880   3.4267 -0.000000 0.000000 
1 1 1    0    5   47 o  128.615   2.0059  165.817   5.1526  162.315   7.3213  169.254   7.2529  127.263   2.8797  129.967   2.7932 0.000000 0.000000 
1 1 1    0    5   48 o  100.893   2.0728  101.954   4.1546  100.450   5.5886  103.813   6.2117  100.075   2.7970  101.711   3.0597 -0.000000 0.000000 
1 1 1    0    5   49 o   52.640   3.3576   29.138   3.3719   24.811   5.1737   32.332   4.4458   48.874   5.4081   56.406   3.9808 0.000000 0.000000 
1 1 1    0    5   50 o   26.455   6.8173   9.5494   3.3819   10.719   4.4977   8.0276   5.1296   29.406   8.7953   23.503   10.418 -0.000000 0.000000 
1 1 1    0    5   51 o   14.036   5.9228   1.2055   3.2566  -2.9938   4.9545   4.3998   4.3212   10.725   7.3897   17.347   9.2580 0.000000 0.000000 
1 1 1    0    5   52 f  160.409   2.5658  260.590   7.9734  247.167   12.779  269.148   10.203  156.928   4.0776  163.890   3.1154 -0.000000 0.000000 
1 1 1    0    5   53 o   41.233   4.6260   17.388   3.4109   13.304   4.3161   24.181   5.5663   34.451   7.0883   48.015   5.9460 -0.000000 0.000000 
1 1 1    0    5   54 o  102.991   2.0912  107.180   4.2581  112.870   5.7368  100.199   6.3541  106.092   2.7076   99.889   3.1877 -0.000000 0.000000 
1 1 1    0    5   55 o  125.138   2.0316  157.259   5.0697  164.008   7.0728  150.127   7.2704  127.920   2.7674  122.356   2.9749 -0.000000 0.000000 
1 1 1    0    5   56 o   99.908   2.0682  100.380   4.0880  101.772   5.4519   98.592   6.1786  100.728   2.7106   99.087   3.1246 -0.000000 0.000000 
1 1 1    0    5   57 o   23.048   6.6709   7.7674   3.3849   4.3353   5.2787   10.164   4.4113   17.703   9.9562   28.394   8.8814 0.000000 0.000000 
1 1 1    0    5   58 o  136.214   2.0435  185.679   5.5259  188.676   8.3284  183.321   7.3858  137.179   3.0389  135.250   2.7329 0.000000 0.000000 
1 1 1    0    5   59 o   53.980   3.4454   30.349   3.5518   28.073   5.6138   31.869   4.5865   52.027   5.5045   55.933   4.1454 0.000000 0.000000 
1 1 1    0    5   60 o   45.874   4.0266   21.792   3.5975   21.559   5.5414   21.962   4.7298   45.853   6.0880   45.894   5.2717 0.000000 0.000000 
1 1 1    0    5   61 o   49.678   3.4843   25.147   3.3723   22.918   4.4375   28.193   5.1885   47.073   4.8035   52.283   5.0487 -0.000000 0.000000 
1 1 1    0    5   62 o   76.592   2.5170   59.165   3.8375   58.453   5.4262   59.878   5.4279   76.123   3.5810   77.060   3.5379 0.000000 0.000000 
1 1 1    0    5   63 o   14.548   6.2835   1.9032   3.3955   3.0644   5.0330   0.9331   4.6000   15.919   9.4019   13.177   8.3388 0.000000 0.000000 
1 1 1    0    5   64 f   26.018   6.6761   8.8260   3.4246   13.130   5.2177   5.5690   4.5390   32.795   9.2009   19.241   9.6761 0.000000 0.000000 
1 1 1    0    5   65 o  106.769   2.0332  114.492   4.3299  115.809   6.0056  113.067   6.2484  107.420   2.7996  106.117   2.9492 -0.000000 0.000000 
1 1 1    0    5   66 f   56.468   3.2314   32.654   3.5890   29.240   5.0038   36.271   5.1506   53.311   4.7651   59.624   4.3660 -0.000000 0.000000 
1 1 1    0    5   67 f   74.196   2.5879   55.668   3.8177   57.122   5.3543   54.164   5.4450   75.206   3.5770   73.185   3.7407 -0.000000 0.000000 
1 1 1    0    5   68 o   34.209   6.0810   14.367   3.5975   17.408   4.8598   10.681   5.3508   40.427   6.3915   27.991   10.347 -0.000000 0.000000 
1 1 1    0    5   69 o  104.819   2.1651  110.545   4.5260  112.576   6.3023  108.382   6.5041  105.831   2.9828  103.807   3.1391 0.000000 0.000000 
1 1 1    0    5   70 o  218.599   2.6017  480.172   11.365  489.195   16.263  471.559   15.889  220.604   3.6883  216.593   3.6704 0.000000 0.000000 
1 1 1    0    5   71 o   33.459   6.6490   14.002   3.8747   11.841   5.5911   15.998   5.3745   29.699   10.411   37.219   8.2738 -0.000000 0.000000 
1 1 1    0    5   72 o   28.628   7.3133   11.193   3.8321   10.857   5.5216   11.505   5.3227   27.893   10.585   29.364   10.095 -0.000000 0.000000 
1 1 1    0    5   73 o   59.227   3.5347   36.205   4.1274   36.523   5.9446   35.909   5.7349   59.456   5.0700   58.997   4.9267 -0.000000 0.000000 
1 1 1    0    5   74 o   17.038   7.1301   3.7569   4.1197   4.4965   5.8610   3.0345   5.7919   17.853   10.321   16.222   9.8397 0.000000 0.000000 
1 1 1    0    5   75 o  113.461   2.3737  129.907   5.3746  128.589   7.6642  131.182   7.5389  112.880   3.4017  114.042   3.3115 0.000000 0.000000 
1 1 1    0    5   76 o  126.759   2.3472  162.091   5.9374  161.273   8.5454  162.854   8.2555  126.428   3.3849  127.090   3.2526 -0.000000 0.000000 
1 1 1    0    5   77 o   14.427   6.6202   0.3211   4.4372   2.2373   6.4898  -1.3610   6.0805   15.947   10.013   12.907   8.6633 -0.000000 0.000000 
1 1 1    0    5   78 o   53.080   4.3494   29.925   4.5090   31.174   6.5113   28.774   6.2501   54.187   6.1440   51.974   6.1580 -0.000000 0.000000 
1 1 1    0    5   79 o   22.500   7.9909   7.7461   4.5182   11.082   6.8121   5.1256   6.0373   26.542   12.006   18.457   10.549 -0.000000 0.000000 
1 1 1    0    5   80 o   43.423   5.8463   21.214   4.5316   18.627   6.1104   24.376   6.7551   39.780   8.7941   47.065   7.7059 0.000000 0.000000 
1 1 1    0    5   81 o   22.878   7.7520   7.7222   4.5743   12.508   6.5656   3.2085   6.3765   29.093   11.667   16.662   10.210 0.000000 0.000000 
1 1 1    0    5   82 o   16.999   6.8926  -0.5929   4.5891  -9.1984   6.2190   9.6951   6.7998   9.5800   6.9352   24.418   11.914 0.000000 0.000000 
1 1 1    0    5   83 o   18.103   7.3523   2.9599   4.7980  -3.0362   6.6987   9.2770   6.8756   12.545   8.6276   23.662   11.907 0.000000 0.000000 
1 1 1    0    5   84 f  145.503   2.5275  214.274   7.3435  218.713   10.361  209.792   10.410  147.043   3.5276  143.963   3.6206 -0.000000 0.000000 
1 1 1    0    5   85 o   47.068   7.6620   27.069   6.2646   29.767   8.9497   24.477   8.7721   50.291   10.005   43.844   11.607 -0.000000 0.000000 
1 1 1    0    5   86 o   37.546   11.642   22.383   8.5480   19.656   10.266   28.547   15.435   35.027   14.682   40.064   18.072 0.000000 0.000000 
1 1 1    0    5   87 o   25.753   16.540   9.6691   18.731   9.6691   18.731   9.6691   18.731   25.753   16.540   25.753   16.540 -0.000000 0.000000 
1 1 1    0    5   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    5   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6    0 o  268.853   4.1800  723.954   22.444  712.006   31.243  736.696   32.264  266.563   5.8666  271.144   5.9560 0.000000 0.000000 
1 1 1    0    6    1 o  161.298   1.8208  260.261   5.8681  266.224   8.4463  254.697   8.1587  163.083   2.5910  159.513   2.5588 -0.000000 0.000000 
1 1 1    0    6    2 o  183.632   2.0485  337.507   7.5185  340.414   10.729  334.703   10.539  184.408   2.9107  182.855   2.8834 0.000000 0.000000 
1 1 1    0    6    3 o  369.166   4.0369  1364.86   29.783  1383.58   42.694  1347.12   41.566  371.628   5.7473  366.703   5.6706 0.000000 0.000000 
1 1 1    0    6    4 o  115.642   1.4175  133.550   3.2697  138.690   4.8088  129.130   4.4590  117.705   2.0441  113.577   1.9643 -0.000000 0.000000 
1 1 1    0    6    5 o  542.748   5.9289  2954.22   64.319  2932.61   90.286  2976.49   91.651  540.738   8.3529  544.758   8.4165 -0.000000 0.000000 
1 1 1    0    6    6 o  206.755   2.2903  427.931   9.4655  428.727   13.403  427.139   13.370  206.947   3.2400  206.564   3.2380 0.000000 0.000000 
1 1 1    0    6    7 o   10.836   4.3401   1.4112   1.4827   2.3255   2.1334   0.5569   2.0622   12.592   6.5644   9.0812   5.6792 -0.000000 0.000000 
1 1 1    0    6    8 o  143.774   1.6746  206.864   4.8116  209.873   6.8730  203.971   6.7383  144.800   2.3747  142.748   2.3616 0.000000 0.000000 
1 1 1    0    6    9 o  131.354   1.5760  172.690   4.1374  174.488   5.8955  170.944   5.8079  132.028   2.2341  130.680   2.2236 0.000000 0.000000 
1 1 1    0    6   10 o   57.069   1.6367   32.717   1.8609   31.678   2.6008   33.807   2.6636   56.135   2.3252   58.003   2.3040 0.000000 0.000000 
1 1 1    0    6   11 o  514.839   5.6109  2655.45   57.726  2617.12   80.450  2696.11   82.879  511.018   7.8757  518.661   7.9940 -0.000000 0.000000 
1 1 1    0    6   12 o   44.937   2.8742   20.773   2.5305   22.648   3.5474   18.831   3.6107   47.125   3.8124   42.748   4.3023 0.000000 0.000000 
1 1 1    0    6   13 o   56.815   1.7035   32.460   1.9280   32.196   2.7413   32.718   2.7120   56.582   2.4321   57.047   2.3860 -0.000000 0.000000 
1 1 1    0    6   14 o  124.448   1.5780  155.040   3.9246  154.181   5.5542  155.896   5.5463  124.103   2.2394  124.794   2.2238 0.000000 0.000000 
1 1 1    0    6   15 f  310.744   3.4017  966.675   21.130  965.496   29.840  967.861   29.923  310.554   4.8069  310.934   4.8144 -0.000000 0.000000 
1 1 1    0    6   16 f  129.940   1.6238  168.868   4.2145  164.797   5.8409  173.289   6.0871  128.307   2.2777  131.573   2.3148 0.000000 0.000000 
1 1 1    0    6   17 o   80.615   1.9342   64.504   2.9029   63.269   3.5063   67.197   5.1756   79.447   2.2105   81.783   3.1746 -0.000000 0.000000 
1 1 1    0    6   18 o  568.674   6.1959  3238.92   70.414  3197.99   98.297  3282.07  100.917  564.989   8.7036  572.359   8.8205 -0.000000 0.000000 
1 1 1    0    6   19 o  151.098   1.8330  228.378   5.5327  233.117   7.9796  223.990   7.6780  152.607   2.6162  149.590   2.5681 -0.000000 0.000000 
1 1 1    0    6   20 o  148.210   1.8213  219.825   5.3942  216.648   7.5471  223.144   7.7129  147.115   2.5668  149.305   2.5847 -0.000000 0.000000 
1 1 1    0    6   21 o   22.807   5.6779   6.9160   2.4211   5.4141   3.4569   8.3620   3.3920   19.384   8.5527   26.230   7.4704 -0.000000 0.000000 
1 1 1    0    6   22 o   69.216   2.0017   48.188   2.7579   45.630   3.8996   50.749   3.9008   67.358   2.9064   71.074   2.7532 -0.000000 0.000000 
1 1 1    0    6   23 o  213.822   2.4314  457.642   10.392  458.954   14.706  456.333   14.687  214.129   3.4358  213.516   3.4414 0.000000 0.000000 
1 1 1    0    6   24 o  177.487   2.5695  313.387   8.5199  309.650   10.323  321.370   15.088  175.882   2.9366  179.092   4.2174 -0.000000 0.000000 
1 1 1    0    6   25 o  177.684   2.1057  315.902   7.4768  322.781   10.710  309.362   10.443  179.572   2.9839  175.797   2.9721 -0.000000 0.000000 
1 1 1    0    6   26 o  355.720   3.9071  1266.17   27.766  1292.42   40.084  1241.97   38.498  359.258   5.5817  352.181   5.4687 -0.000000 0.000000 
1 1 1    0    6   27 o  539.640   5.8908  2917.35   63.525  2874.53   88.534  2962.78   91.202  535.567   8.2699  543.714   8.3915 0.000000 0.000000 
1 1 1    0    6   28 o  597.580   6.5187  3579.65   77.861  3606.95  110.940  3553.16  109.302  599.820   9.2527  595.339   9.1847 -0.000000 0.000000 
1 1 1    0    6   29 o  509.598   5.5645  2602.15   56.682  2594.46   79.947  2609.91   80.375  508.842   7.8600  510.354   7.8786 0.000000 0.000000 
1 1 1    0    6   30 o  347.815   3.8404  1210.68   26.687  1234.13   38.481  1188.95   37.043  351.056   5.4838  344.574   5.3781 0.000000 0.000000 
1 1 1    0    6   31 o  229.942   2.6555  529.313   12.204  531.211   17.391  527.472   17.130  230.347   3.7772  229.537   3.7336 0.000000 0.000000 
1 1 1    0    6   32 o  508.085   5.5574  2586.46   56.423  2547.74   78.572  2627.69   81.076  504.167   7.7964  512.003   7.9218 -0.000000 0.000000 
1 1 1    0    6   33 o  255.711   2.9169  653.382   14.887  677.820   21.787  631.980   20.388  260.186   4.1892  251.237   4.0600 0.000000 0.000000 
1 1 1    0    6   34 o  219.395   2.5811  481.603   11.314  470.890   15.727  493.096   16.289  216.868   3.6282  221.923   3.6722 -0.000000 0.000000 
1 1 1    0    6   35 o  181.694   2.8018  328.231   9.4810  337.719   16.896  323.870   11.454  183.537   4.6093  179.851   3.1867 -0.000000 0.000000 
1 1 1    0    6   36 o  218.680   3.1098  484.307   13.015  460.568   21.507  498.025   16.349  214.338   5.0232  223.022   3.6676 -0.000000 0.000000 
1 1 1    0    6   37 o  121.338   2.4697  146.918   5.6333  145.468   6.8765  149.875   9.8226  120.490   2.8572  122.186   4.0292 0.000000 0.000000 
1 1 1    0    6   38 o   80.934   3.2223   66.434   5.1584   62.673   7.5071   69.799   7.1000   78.688   4.8073   83.181   4.2920 -0.000000 0.000000 
1 1 1    0    6   39 o  108.366   2.0309  117.646   4.3930  122.086   6.3044  113.454   6.1248  110.357   2.8606  106.374   2.8836 0.000000 0.000000 
1 1 1    0    6   40 o   30.527   7.3387   13.252   4.0531   14.706   4.7049   9.0686   7.9809   36.350   7.2880   24.704   12.740 -0.000000 0.000000 
1 1 1    0    6   41 o  117.606   3.0248  138.836   7.0832  142.068   10.356  135.995   9.7092  118.883   4.3686  116.330   4.1849 0.000000 0.000000 
1 1 1    0    6   42 o   33.812   6.9014   14.602   3.9656   12.185   6.7130   15.898   4.9149   29.587   11.784   38.038   7.1868 -0.000000 0.000000 
1 1 1    0    6   43 o   88.082   2.1977   77.783   3.8569   81.012   5.6152   74.898   5.3069   89.813   3.1344   86.351   3.0814 0.000000 0.000000 
1 1 1    0    6   44 o   72.203   2.4878   52.307   3.5659   56.540   5.2606   48.709   4.8503   74.910   3.5280   69.495   3.5087 0.000000 0.000000 
1 1 1    0    6   45 f  155.066   2.5846  235.116   7.4512  225.376   8.9338  257.376   13.506  149.983   2.9809  160.149   4.2232 0.000000 0.000000 
1 1 1    0    6   46 o  206.902   2.4491  428.575   10.119  435.352   14.673  422.429   13.973  208.455   3.5217  205.348   3.4044 0.000000 0.000000 
1 1 1    0    6   47 o   21.789   6.8475   6.9563   3.2202   8.0208   4.3296   5.6382   4.8177   24.109   9.4314   19.470   9.9299 -0.000000 0.000000 
1 1 1    0    6   48 o   48.006   3.5765   24.214   3.3097   20.139   5.1159   27.148   4.3403   44.474   5.7406   51.539   4.2674 0.000000 0.000000 
1 1 1    0    6   49 o   97.837   2.0736   96.134   4.0361   95.103   5.9366   97.021   5.5039   97.332   3.0563   98.341   2.8034 0.000000 0.000000 
1 1 1    0    6   50 o   13.450   5.9359   1.3190   3.1637   1.8325   4.1476   0.6046   4.8922   13.642   8.2993   13.257   8.4889 -0.000000 0.000000 
1 1 1    0    6   51 o   93.410   2.0929   88.120   3.8587   83.659   5.8189   91.621   5.1552   91.251   3.1970   95.570   2.7019 0.000000 0.000000 
1 1 1    0    6   52 o   21.569   6.2161   5.3054   3.2657   11.727   5.0729   0.7606   4.2676   30.518   9.5096   12.621   8.0080 0.000000 0.000000 
1 1 1    0    6   53 o  140.848   2.8713  199.071   8.0346  197.453   10.824  201.057   11.991  140.239   3.8655  141.458   4.2469 -0.000000 0.000000 
1 1 1    0    6   54 o  247.434   2.8186  613.417   13.928  603.954   19.233  623.850   20.195  245.439   3.9204  249.430   4.0507 -0.000000 0.000000 
1 1 1    0    6   55 o  183.129   2.2851  336.236   8.3597  331.190   11.951  341.069   11.697  181.774   3.2898  184.483   3.1724 0.000000 0.000000 
1 1 1    0    6   56 o   19.845   7.1558   5.6358   3.4320   4.8404   4.3043   7.0244   5.6868   18.048   9.3453   21.642   10.839 -0.000000 0.000000 
1 1 1    0    6   57 o  117.960   2.8390  137.577   6.5591  151.877   10.510  128.455   8.3946  122.868   4.2884  113.053   3.7215 0.000000 0.000000 
1 1 1    0    6   58 o   46.093   3.8652   21.478   3.4171   26.687   5.4765   18.157   4.3727   50.679   5.5177   41.506   5.4141 0.000000 0.000000 
1 1 1    0    6   59 o  218.005   2.5634  476.558   11.169  479.897   15.715  473.151   15.876  218.782   3.5936  217.228   3.6565 -0.000000 0.000000 
1 1 1    0    6   60 o   43.241   4.2539   19.817   3.4755   20.569   4.6342   18.850   5.2541   44.311   5.3594   42.170   6.6076 -0.000000 0.000000 
1 1 1    0    6   61 f  112.904   2.0471  128.049   4.6046  125.587   6.7120  130.238   6.3286  111.860   3.0050  113.947   2.7807 0.000000 0.000000 
1 1 1    0    6   62 o   52.411   3.5770   28.623   3.6348   30.505   4.8835   26.286   5.4428   54.576   4.5345   50.245   5.5332 -0.000000 0.000000 
1 1 1    0    6   63 o   80.486   2.4185   65.156   3.8519   64.284   5.1425   66.270   5.8140   79.903   3.2294   81.068   3.6012 -0.000000 0.000000 
1 1 1    0    6   64 o   50.693   3.6396   27.170   3.5337   22.837   5.2603   30.733   4.7704   46.583   5.7928   54.804   4.4079 0.000000 0.000000 
1 1 1    0    6   65 o   23.134   7.1079   7.8635   3.4405   6.7873   5.1328   8.7416   4.6363   21.184   10.348   25.084   9.7471 0.000000 0.000000 
1 1 1    0    6   66 o  117.109   2.0664  137.433   4.8271  132.755   6.6256  142.725   7.0468  114.992   2.8849  119.228   2.9593 -0.000000 0.000000 
1 1 1    0    6   67 o   44.996   4.2714   21.251   3.7472   20.842   5.4396   21.620   5.1693   44.803   6.1987   45.188   5.8783 0.000000 0.000000 
1 1 1    0    6   68 o   63.170   3.1169   41.140   3.8521   46.663   5.3519   35.204   5.5487   67.797   3.9755   58.543   4.8017 -0.000000 0.000000 
1 1 1    0    6   69 o   26.692   7.2562   9.9594   3.7192   8.3968   5.2729   11.506   5.2465   23.797   10.563   29.587   9.9516 -0.000000 0.000000 
1 1 1    0    6   70 o   95.037   2.3054   90.924   4.3688   94.547   6.2720   87.509   6.0889   96.885   3.2448   93.190   3.2758 -0.000000 0.000000 
1 1 1    0    6   71 o   29.548   7.3256   11.739   3.9401   10.241   5.4328   13.400   5.7228   26.850   10.579   32.245   10.136 -0.000000 0.000000 
1 1 1    0    6   72 o   45.963   4.4944   22.433   4.0076   22.604   5.5180   22.242   5.8301   45.957   6.1778   45.970   6.5295 -0.000000 0.000000 
1 1 1    0    6   73 f   18.816   7.3769   5.1712   4.0700   3.7302   5.5932   6.7928   5.9335   16.818   9.9209   20.814   10.920 -0.000000 0.000000 
1 1 1    0    6   74 o   20.296   7.2407   5.2221   4.3496   10.804   6.0998  -0.5520   6.2040   26.968   11.319   13.624   9.0327 0.000000 0.000000 
1 1 1    0    6   75 o   46.925   5.2447   23.881   4.6192   25.184   6.5566   22.596   6.5087   48.709   6.9357   45.142   7.8692 0.000000 0.000000 
1 1 1    0    6   76 o   48.447   5.1361   25.257   4.7421   24.081   6.7198   26.425   6.6929   46.809   7.7239   50.085   6.7720 -0.000000 0.000000 
1 1 1    0    6   77 o   70.703   3.3921   51.408   4.7511   52.658   6.7694   50.195   6.6698   71.571   4.7724   69.835   4.8219 -0.000000 0.000000 
1 1 1    0    6   78 f   12.747   6.1282  -2.2312   4.5249  -3.9283   6.5283  -0.6620   6.2775   11.973   8.3163   13.521   9.0032 -0.000000 0.000000 
1 1 1    0    6   79 o   78.536   3.1815   63.364   4.9431   57.848   7.0446   68.713   6.9379   75.028   4.7334   82.044   4.2524 0.000000 0.000000 
1 1 1    0    6   80 o   11.748   5.7841  -4.3185   4.5749  -2.5976   6.0226  -6.6662   7.0344   12.091   8.2785   11.406   8.0803 -0.000000 0.000000 
1 1 1    0    6   81 o   66.551   3.6775   46.573   4.7639   40.554   6.9983   51.771   6.5033   62.163   5.7197   70.938   4.6240 0.000000 0.000000 
1 1 1    0    6   82 o   60.894   4.1124   38.413   4.8692   32.160   6.4387   46.764   7.4417   54.973   5.9803   66.814   5.6466 -0.000000 0.000000 
1 1 1    0    6   83 o   27.399   8.0198   11.845   4.8654   7.1884   7.6079   15.068   6.3288   21.166   11.934   33.633   10.717 0.000000 0.000000 
1 1 1    0    6   84 o   26.351   8.3624   10.820   5.3950   16.317   7.5252   5.0074   7.7385   33.730   12.196   18.973   11.445 -0.000000 0.000000 
1 1 1    0    6   85 f   30.391   8.7834   12.572   6.1668   24.181   9.7533   4.8404   7.9599   41.872   13.279   18.909   11.501 -0.000000 0.000000 
1 1 1    0    6   86 o   96.836   5.7385   98.358   9.3320  106.701   19.191   95.775   10.680   97.632   10.018   96.040   5.5997 -0.000000 0.000000 
1 1 1    0    6   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    6   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7    1 o  159.927   1.8081  255.325   5.7695  245.565   7.8746  266.636   8.4774  156.636   2.5151  163.218   2.5984 0.000000 0.000000 
1 1 1    0    7    2 o   24.182   3.1411   6.3702   1.3738   6.2861   1.9135   6.4596   1.9736   24.026   4.3984   24.337   4.4856 -0.000000 0.000000 
1 1 1    0    7    3 o  289.201   3.1706  837.189   18.328  831.346   25.735  843.203   26.108  288.177   4.4675  290.224   4.5002 0.000000 0.000000 
1 1 1    0    7    4 o  139.828   1.6230  195.222   4.5290  203.965   6.6353  187.596   6.1970  142.753   2.3254  136.904   2.2647 0.000000 0.000000 
1 1 1    0    7    5 f  201.890   2.2390  407.371   9.0251  419.590   13.153  396.499   12.407  204.746   3.2137  199.033   3.1185 -0.000000 0.000000 
1 1 1    0    7    6 o  239.448   2.6382  573.687   12.624  565.162   17.611  582.698   18.106  237.619   3.7077  241.277   3.7541 -0.000000 0.000000 
1 1 1    0    7    7 o  300.667   3.2906  904.898   19.776  910.844   28.136  899.091   27.802  301.643   4.6663  299.691   4.6409 0.000000 0.000000 
1 1 1    0    7    8 o   89.832   1.9429   81.000   3.4801   77.273   4.9373   84.680   4.9060   87.764   2.8192   91.900   2.6742 -0.000000 0.000000 
1 1 1    0    7    9 o  313.418   3.4296  983.329   21.486  979.584   30.262  987.135   30.510  312.816   4.8396  314.019   4.8607 0.000000 0.000000 
1 1 1    0    7   10 o   60.119   2.2913   36.762   2.7118   39.384   3.6835   33.658   4.0071   62.543   2.9589   57.694   3.4994 0.000000 0.000000 
1 1 1    0    7   11 o  750.278   8.1773  5638.80  122.546  5779.07  177.548  5511.17  169.355  759.163   11.700  741.393   11.427 0.000000 0.000000 
1 1 1    0    7   12 o  269.978   2.9682  729.560   16.018  725.527   22.522  733.689   22.785  269.223   4.1850  270.733   4.2104 0.000000 0.000000 
1 1 1    0    7   13 o   31.485   2.9382   10.106   1.8395   10.173   2.6367   10.043   2.5675   31.546   4.2214   31.425   4.0879 -0.000000 0.000000 
1 1 1    0    7   14 o  444.422   4.8454  1977.91   43.044  1970.51   60.656  1985.42   61.094  443.585   6.8407  445.259   6.8641 -0.000000 0.000000 
1 1 1    0    7   15 o  552.266   6.0164  3055.44   66.414  3073.88   94.488  3037.43   93.369  553.911   8.5337  550.621   8.4830 -0.000000 0.000000 
1 1 1    0    7   16 o   78.678   1.6316   62.132   2.5581   57.970   3.6153   66.307   3.6202   76.023   2.3829   81.334   2.2292 -0.000000 0.000000 
1 1 1    0    7   17 o  421.870   4.6060  1781.98   38.838  1797.42   55.415  1767.08   54.447  423.664   6.5435  420.075   6.4841 -0.000000 0.000000 
1 1 1    0    7   18 o   33.217   3.6560   11.822   2.2644   11.053   3.2947   12.511   3.1172   31.985   5.6375   34.448   4.6568 -0.000000 0.000000 
1 1 1    0    7   19 o  181.988   2.1058  331.502   7.6597  329.547   10.797  333.483   10.868  181.448   2.9770  182.529   2.9789 -0.000000 0.000000 
1 1 1    0    7   20 o  147.133   1.8312  216.656   5.3838  219.171   7.7054  214.257   7.5256  147.967   2.6056  146.299   2.5738 -0.000000 0.000000 
1 1 1    0    7   21 o  123.611   1.7191  153.038   4.2450  155.413   5.9571  150.586   6.0506  124.589   2.3927  122.632   2.4692 0.000000 0.000000 
1 1 1    0    7   22 o  168.430   2.4689  281.277   7.7453  276.406   9.3479  291.942   13.833  166.170   2.8146  170.690   4.0572 0.000000 0.000000 
1 1 1    0    7   23 o  149.369   1.8945  223.229   5.6523  227.012   8.1596  219.740   7.8372  150.584   2.7113  148.154   2.6468 -0.000000 0.000000 
1 1 1    0    7   24 o   51.195   2.7093   26.560   2.7317   27.647   4.0844   25.681   3.6744   52.124   3.9634   50.265   3.6949 0.000000 0.000000 
1 1 1    0    7   25 o  235.218   2.6542  553.339   12.470  567.196   18.050  540.687   17.248  238.032   3.7937  232.404   3.7130 0.000000 0.000000 
1 1 1    0    7   26 o  156.949   2.0094  246.447   6.3001  252.000   9.0782  241.288   8.7503  158.654   2.8631  155.244   2.8203 -0.000000 0.000000 
1 1 1    0    7   27 o  150.962   2.4679  223.564   6.8833  216.213   8.2240  240.761   12.579  146.949   2.8005  154.975   4.0644 -0.000000 0.000000 
1 1 1    0    7   28 o   86.311   2.1426   74.805   3.6875   76.843   5.2113   72.763   5.2186   87.498   2.9856   85.125   3.0740 0.000000 0.000000 
1 1 1    0    7   29 o  396.521   5.3357  1582.14   40.094  1594.73   49.512  1558.14   68.331  398.991   6.2081  394.051   8.6797 -0.000000 0.000000 
1 1 1    0    7   30 o   46.599   3.7590   22.588   3.4155   20.750   4.8006   24.472   4.8606   44.531   5.5299   48.668   5.0931 -0.000000 0.000000 
1 1 1    0    7   31 o  270.941   3.0570  735.035   16.556  732.220   23.345  737.883   23.483  270.419   4.3188  271.463   4.3278 -0.000000 0.000000 
1 1 1    0    7   32 o  371.375   4.1003  1381.09   30.429  1360.10   42.405  1403.38   43.692  368.469   5.7573  374.281   5.8399 -0.000000 0.000000 
1 1 1    0    7   33 o  255.113   3.5694  657.021   17.356  635.734   29.081  668.799   21.631  251.795   5.7815  258.432   4.1875 0.000000 0.000000 
1 1 1    0    7   34 o   45.543   4.3465   21.929   3.7310   20.226   5.6504   23.246   4.9680   43.792   6.8350   47.294   5.3712 -0.000000 0.000000 
1 1 1    0    7   35 o   18.279   6.7601   4.6120   3.4806   1.8284   5.1466   6.9584   4.7251   14.755   9.1079   21.802   9.9921 -0.000000 0.000000 
1 1 1    0    7   36 o   84.617   2.3817   71.786   3.9604   70.838   5.1701   73.132   6.1612   83.975   3.0874   85.258   3.6274 0.000000 0.000000 
1 1 1    0    7   37 o   74.351   2.5369   55.378   3.7368   59.047   5.6162   52.464   5.0055   76.547   3.6868   72.155   3.4859 -0.000000 0.000000 
1 1 1    0    7   38 o  160.129   2.5549  258.216   7.7781  261.009   9.6508  253.039   13.139  161.431   2.9914  158.827   4.1425 0.000000 0.000000 
1 1 1    0    7   39 o   36.658   6.7344   19.451   4.0913   23.814   4.9158   9.6157   7.3803   47.919   5.2388   25.397   12.408 0.000000 0.000000 
1 1 1    0    7   40 o   21.665   7.0015   6.8496   3.2690   7.1954   4.8548   6.5628   4.4217   22.159   10.130   21.171   9.6680 0.000000 0.000000 
1 1 1    0    7   41 o   41.876   4.1634   18.485   3.2998   16.137   4.5948   20.985   4.7418   38.947   6.3180   44.804   5.4238 0.000000 0.000000 
1 1 1    0    7   42 o   53.007   3.1603   28.576   3.2950   31.285   4.8727   26.294   4.4725   55.360   4.4574   50.653   4.4814 0.000000 0.000000 
1 1 1    0    7   43 o   16.274   6.2274   3.0474   3.2525  -1.0129   4.8978   6.2506   4.3502   11.958   7.9598   20.591   9.5793 0.000000 0.000000 
1 1 1    0    7   44 o   67.138   3.7881   47.689   4.3830   49.648   5.1563   42.587   8.3212   70.131   3.6979   64.144   6.6124 -0.000000 0.000000 
1 1 1    0    7   45 o   14.962   6.2268   2.3113   3.2639   4.3047   4.5053   0.1093   4.7350   17.292   9.3880   12.631   8.1826 -0.000000 0.000000 
1 1 1    0    7   46 o   15.945   6.8192   2.5662   3.8565   2.0350   5.0401   3.3165   5.9897   14.822   9.0802   17.068   10.176 0.000000 0.000000 
1 1 1    0    7   47 o  199.403   2.3767  398.270   9.4666  394.806   13.134  402.015   13.657  198.506   3.3103  200.300   3.4113 -0.000000 0.000000 
1 1 1    0    7   48 o  109.622   2.0062  120.382   4.3791  118.921   5.9534  122.103   6.4642  108.907   2.7371  110.336   2.9339 -0.000000 0.000000 
1 1 1    0    7   49 o   39.960   4.6192   16.859   3.4151   18.441   5.2280   15.681   4.5105   41.630   6.7148   38.290   6.3452 0.000000 0.000000 
1 1 1    0    7   50 o  134.385   2.0015  180.292   5.3447  174.683   7.1454  187.417   8.0527  132.031   2.7085  136.740   2.9476 -0.000000 0.000000 
1 1 1    0    7   51 o  223.740   2.6044  501.165   11.631  490.753   15.967  512.935   16.977  221.276   3.6101  226.205   3.7548 -0.000000 0.000000 
1 1 1    0    7   52 o  130.666   2.5248  174.449   6.3888  157.482   10.076  185.855   8.2618  125.179   4.0339  136.154   3.0373 -0.000000 0.000000 
1 1 1    0    7   53 o  233.353   3.3542  540.422   14.387  530.907   17.175  562.798   26.338  230.124   3.7339  236.581   5.5733 -0.000000 0.000000 
1 1 1    0    7   54 o  291.765   3.2809  851.530   19.080  887.785   28.278  821.232   25.851  297.427   4.7566  286.103   4.5203 0.000000 0.000000 
1 1 1    0    7   55 o  109.676   2.1169  121.224   4.5853  116.871   6.9489  124.581   6.1025  107.891   3.2267  111.461   2.7412 0.000000 0.000000 
1 1 1    0    7   56 o   70.260   3.1439   50.030   4.3775   48.887   6.0399   51.295   6.3533   69.419   4.3864   71.101   4.5050 0.000000 0.000000 
1 1 1    0    7   57 o  173.176   2.2441  300.560   7.7385  301.190   11.447  300.029   10.502  173.326   3.3049  173.026   3.0368 0.000000 0.000000 
1 1 1    0    7   58 o  222.323   2.6295  495.635   11.678  498.068   16.830  493.376   16.216  222.839   3.7788  221.807   3.6577 0.000000 0.000000 
1 1 1    0    7   59 o   52.319   3.7231   28.367   3.6809   28.509   4.6381   28.126   6.0500   52.753   4.4573   51.885   5.9647 -0.000000 0.000000 
1 1 1    0    7   60 f   48.200   4.4740   26.343   3.6289   18.163   5.6811   31.981   4.7167   40.417   7.8681   55.984   4.2614 0.000000 0.000000 
1 1 1    0    7   61 o  119.949   2.4716  145.629   5.8330  137.730   8.9017  151.573   7.7217  117.016   3.8125  122.882   3.1465 -0.000000 0.000000 
1 1 1    0    7   62 o  171.883   2.2080  296.214   7.5774  298.350   10.980  294.271   10.470  172.465   3.1857  171.301   3.0582 0.000000 0.000000 
1 1 1    0    7   63 o   76.445   2.5537   58.865   3.8768   60.875   5.7145   57.152   5.2768   77.642   3.6980   75.249   3.5228 0.000000 0.000000 
1 1 1    0    7   64 o   32.175   6.1958   12.404   3.5641   18.114   5.4353   8.0963   4.7208   40.619   7.3761   23.731   9.9573 0.000000 0.000000 
1 1 1    0    7   65 o   55.639   3.4580   31.969   3.7442   32.665   4.9632   31.049   5.7038   56.498   4.4465   54.780   5.2973 -0.000000 0.000000 
1 1 1    0    7   66 o   97.753   2.2326   96.097   4.3281   96.471   6.4946   95.799   5.8049   97.892   3.3256   97.614   2.9795 0.000000 0.000000 
1 1 1    0    7   67 f  107.988   2.1688  117.115   4.6568  115.827   6.2925  118.675   6.9243  107.355   2.9355  108.621   3.1935 -0.000000 0.000000 
1 1 1    0    7   68 o  156.465   2.1878  245.634   6.8346  252.076   9.9130  239.798   9.4360  158.412   3.1316  154.518   3.0560 0.000000 0.000000 
1 1 1    0    7   69 o   54.021   3.6498   30.317   3.8541   26.693   5.3979   34.086   5.5047   50.521   5.4540   57.521   4.8515 -0.000000 0.000000 
1 1 1    0    7   70 o   82.396   2.6411   68.695   4.3282   69.269   6.2849   68.177   5.9692   82.703   3.8171   82.089   3.6514 0.000000 0.000000 
1 1 1    0    7   71 o   12.423   5.9264  -1.7443   4.0873  -0.5820   5.6312  -3.0385   5.9421   12.996   8.6120   11.851   8.1438 -0.000000 0.000000 
1 1 1    0    7   72 o   18.536   7.2023   4.3703   4.3178  -0.4404   6.4174   8.3494   5.8364   13.944   9.2227   23.128   11.065 0.000000 0.000000 
1 1 1    0    7   73 o   17.782   7.3984   4.2072   4.4022   5.3335   6.3748   3.1805   6.0865   19.015   10.850   16.550   10.061 0.000000 0.000000 
1 1 1    0    7   74 o   70.764   3.3906   51.570   4.7392   53.023   6.5193   49.941   6.9016   71.925   4.5699   69.602   5.0100 -0.000000 0.000000 
1 1 1    0    7   75 o   48.240   5.3676   25.770   4.7929   23.451   6.9079   27.923   6.6555   45.626   8.3642   50.854   6.7295 0.000000 0.000000 
1 1 1    0    7   76 f   41.359   6.7349   20.446   4.8321   19.219   6.9962   21.566   6.6817   39.440   10.286   43.278   8.6970 0.000000 0.000000 
1 1 1    0    7   77 o   17.527   7.5092   3.4436   4.8350   1.1430   6.5845   6.1356   7.1225   15.081   9.7277   19.974   11.442 -0.000000 0.000000 
1 1 1    0    7   78 o   77.507   3.2164   61.558   4.9407   61.731   6.7909   61.364   7.2017   77.683   4.4005   77.330   4.6922 -0.000000 0.000000 
1 1 1    0    7   79 o   39.802   6.9036   19.930   4.8240   26.532   6.7547   13.059   6.8917   50.015   6.8838   29.590   11.969 -0.000000 0.000000 
1 1 1    0    7   80 o   40.435   6.9465   20.433   4.8341   16.036   7.1928   24.056   6.5283   33.945   11.766   46.926   7.3881 0.000000 0.000000 
1 1 1    0    7   81 o   35.216   8.1067   16.806   5.0113   17.354   7.6345   16.391   6.6426   35.208   12.083   35.224   10.811 0.000000 0.000000 
1 1 1    0    7   82 o   56.444   4.5269   33.946   4.9875   32.299   6.7977   35.868   7.3401   54.955   6.3279   57.933   6.4751 -0.000000 0.000000 
1 1 1    0    7   83 o   53.542   5.2119   31.103   5.3976   31.835   8.1026   30.519   7.2373   54.252   7.6817   52.832   7.0459 0.000000 0.000000 
1 1 1    0    7   84 o   23.441   8.7977   9.1329   5.5852   11.526   8.0882   6.9515   7.7217   26.094   12.950   20.789   11.912 -0.000000 0.000000 
1 1 1    0    7   85 o   66.191   5.3760   45.090   6.7445   33.748   8.6088   63.115   10.853   55.633   7.9966   76.750   7.1875 0.000000 0.000000 
1 1 1    0    7   86 o   40.317   8.9846   30.476   8.1807   7.8207   18.918   35.686   9.0728   24.102   15.901   56.532   8.3694 -0.000000 0.000000 
1 1 1    0    7   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    7   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    8    0 o   39.178   2.8921   15.698   2.2155   19.732   3.2077   12.018   3.0636   43.957   3.6992   34.399   4.4467 -0.000000 0.000000 
1 1 1    0    8    1 o  190.579   2.1285  362.606   8.0928  349.535   11.039  377.792   11.899  186.876   2.9552  194.282   3.0640 -0.000000 0.000000 
1 1 1    0    8    2 o   20.282   4.0645   5.1108   1.4855   3.4380   2.0784   6.8579   2.1240   15.554   6.6162   25.011   4.7230 0.000000 0.000000 
1 1 1    0    8    3 f   96.758   1.3363   93.710   2.5831   90.616   3.6244   96.903   3.6822   95.132   1.9067   98.383   1.8729 -0.000000 0.000000 
1 1 1    0    8    4 o  142.149   1.6620  201.920   4.7153  208.049   6.8918  196.526   6.4655  144.173   2.3916  140.125   2.3085 -0.000000 0.000000 
1 1 1    0    8    5 o  479.632   5.2450  2297.24   50.169  2209.62   68.193  2400.61   74.070  469.702   7.2631  489.563   7.5689 0.000000 0.000000 
1 1 1    0    8    6 f  438.523   4.7882  1925.79   41.973  1922.79   59.264  1928.81   59.453  438.181   6.7661  438.865   6.7771 0.000000 0.000000 
1 1 1    0    8    7 o  407.501   4.4524  1662.55   36.263  1678.78   51.768  1646.92   50.813  409.453   6.3250  405.550   6.2680 -0.000000 0.000000 
1 1 1    0    8    8 o  466.685   5.0955  2181.07   47.531  2199.57   67.756  2163.15   66.694  468.632   7.2329  464.739   7.1793 0.000000 0.000000 
1 1 1    0    8    9 o  367.620   4.0176  1352.87   29.520  1339.01   41.342  1367.29   42.165  365.699   5.6554  369.540   5.7080 -0.000000 0.000000 
1 1 1    0    8   10 o   77.081   1.4872   59.137   2.2678   62.487   3.4889   56.686   2.9841   78.952   2.2133   75.209   1.9870 -0.000000 0.000000 
1 1 1    0    8   11 o  519.354   5.6623  2702.00   58.783  2692.85   82.858  2711.26   83.409  518.470   7.9948  520.237   8.0207 -0.000000 0.000000 
1 1 1    0    8   12 o  402.552   4.3949  1622.11   35.355  1646.42   50.721  1599.14   49.307  405.482   6.2577  399.621   6.1726 0.000000 0.000000 
1 1 1    0    8   13 o   79.277   2.2378   62.848   3.4998   61.078   4.6023   65.275   5.3891   77.978   2.9603   80.576   3.3567 0.000000 0.000000 
1 1 1    0    8   14 o  259.335   2.8670  673.203   14.861  676.559   21.156  669.935   20.880  259.972   4.0712  258.698   4.0377 -0.000000 0.000000 
1 1 1    0    8   15 o   97.643   1.8934   96.350   3.5538   92.621   5.8195   98.568   4.4879   96.088   3.0349   99.199   2.2647 0.000000 0.000000 
1 1 1    0    8   16 o  399.320   4.3634  1596.95   34.829  1598.46   49.276  1595.44   49.236  399.509   6.1703  399.132   6.1712 0.000000 0.000000 
1 1 1    0    8   17 o  258.008   2.8611  666.127   14.750  656.910   20.530  675.962   21.206  256.165   4.0093  259.851   4.0828 0.000000 0.000000 
1 1 1    0    8   18 o   57.549   2.2196   33.001   2.5204   37.015   3.8572   30.009   3.3296   60.581   3.2024   54.516   3.0742 -0.000000 0.000000 
1 1 1    0    8   19 o   86.665   2.5476   75.819   4.3808   69.666   6.2913   81.610   6.1038   83.194   3.7981   90.136   3.3964 -0.000000 0.000000 
1 1 1    0    8   20 o  147.793   2.2593  216.318   6.2284  225.613   11.104  212.050   7.5234  150.045   3.7052  145.540   2.5865 -0.000000 0.000000 
1 1 1    0    8   21 o  109.896   1.7489  120.997   3.8377  125.674   5.4388  116.359   5.4160  112.018   2.4302  107.775   2.5157 0.000000 0.000000 
1 1 1    0    8   22 o  363.512   5.6561  1325.23   41.076  1328.59   58.302  1321.92   57.881  363.968   8.0178  363.056   7.9800 -0.000000 0.000000 
1 1 1    0    8   23 o  286.026   3.1761  819.029   18.158  811.323   25.505  826.950   25.857  284.662   4.4823  287.391   4.5010 -0.000000 0.000000 
1 1 1    0    8   24 o  183.870   2.1963  338.032   8.0658  349.458   11.684  327.631   11.148  186.836   3.1288  180.905   3.0832 0.000000 0.000000 
1 1 1    0    8   25 o  152.432   2.8734  231.815   8.6913  242.696   13.166  223.411   11.571  155.577   4.2382  149.288   3.8812 -0.000000 0.000000 
1 1 1    0    8   26 o   39.769   3.9286   16.296   3.0379   16.269   4.1381   16.327   4.4741   40.024   5.1564   39.515   5.9285 0.000000 0.000000 
1 1 1    0    8   27 o  425.323   4.6594  1812.06   39.605  1788.84   55.321  1836.47   56.726  422.533   6.5499  428.114   6.6286 -0.000000 0.000000 
1 1 1    0    8   28 o   63.119   4.1660   41.194   5.1039   38.990   7.7340   42.894   6.7931   61.416   6.4216   64.821   5.3090 -0.000000 0.000000 
1 1 1    0    8   29 o   80.770   2.3314   65.348   3.7431   62.379   5.0794   68.876   5.5374   78.768   3.2361   82.772   3.3569 0.000000 0.000000 
1 1 1    0    8   30 o   67.310   3.3888   48.048   4.1780   52.239   5.1804   40.251   7.0667   71.988   3.6175   62.632   5.7315 0.000000 0.000000 
1 1 1    0    8   31 o   57.210   4.0382   32.727   4.3806   30.129   5.4351   37.542   7.4003   54.152   5.1025   60.268   6.2603 -0.000000 0.000000 
1 1 1    0    8   32 o  505.815   5.5441  2567.48   56.054  2553.85   78.894  2581.37   79.655  504.463   7.8238  507.167   7.8572 -0.000000 0.000000 
1 1 1    0    8   33 o   62.687   3.0495   39.885   3.7832   39.746   5.2350   40.036   5.4734   62.592   4.2209   62.783   4.4026 0.000000 0.000000 
1 1 1    0    8   34 o  431.653   4.7515  1869.59   40.997  1874.82   58.112  1864.41   57.847  432.253   6.7256  431.052   6.7136 0.000000 0.000000 
1 1 1    0    8   35 o  485.892   5.3474  2366.82   51.868  2445.66   75.751  2297.24   71.168  493.469   7.6795  478.314   7.4435 0.000000 0.000000 
1 1 1    0    8   36 o  325.069   3.6206  1059.02   23.523  1047.51   32.987  1070.93   33.554  323.273   5.1049  326.865   5.1356 -0.000000 0.000000 
1 1 1    0    8   37 o   63.189   2.9025   40.597   3.6221   42.260   4.9798   38.730   5.2780   64.629   3.8817   61.749   4.3164 0.000000 0.000000 
1 1 1    0    8   38 o   12.343   5.7000  -0.3325   3.3252   0.7166   4.9211  -1.2139   4.5108   13.416   8.5537   11.271   7.5362 -0.000000 0.000000 
1 1 1    0    8   39 o   98.705   2.4942   99.702   4.6221   92.354   7.8541  103.595   5.7169   95.776   4.1167  101.634   2.8173 -0.000000 0.000000 
1 1 1    0    8   40 o   32.362   6.8795   12.187   3.7343   16.175   6.4614   10.187   4.5759   36.479   10.243   28.244   9.1867 -0.000000 0.000000 
1 1 1    0    8   41 o  261.622   2.9562  685.576   15.452  674.042   21.459  697.994   22.268  259.342   4.1396  263.901   4.2213 -0.000000 0.000000 
1 1 1    0    8   42 o  124.831   1.9631  156.118   4.8938  154.711   6.8159  157.615   7.0309  124.253   2.7457  125.409   2.8063 -0.000000 0.000000 
1 1 1    0    8   43 o  167.169   2.1353  279.848   7.1308  276.544   9.9174  283.385   10.260  166.150   2.9866  168.188   3.0524 -0.000000 0.000000 
1 1 1    0    8   44 o  181.476   2.2233  329.895   8.0611  328.154   11.237  331.741   11.571  180.987   3.1064  181.966   3.1816 -0.000000 0.000000 
1 1 1    0    8   45 o   32.820   5.7218   14.298   3.3409   6.6747   4.9600   20.628   4.5200   21.171   10.193   44.469   5.2027 0.000000 0.000000 
1 1 1    0    8   46 o  251.113   2.8608  631.808   14.353  623.062   19.956  641.182   20.659  249.318   4.0044  252.908   4.0867 -0.000000 0.000000 
1 1 1    0    8   47 o  229.063   2.6587  524.626   12.146  508.105   16.535  543.984   17.899  225.165   3.6740  232.962   3.8439 -0.000000 0.000000 
1 1 1    0    8   48 o  189.091   2.3189  358.281   8.7599  357.322   12.199  359.303   12.587  188.835   3.2323  189.347   3.3260 -0.000000 0.000000 
1 1 1    0    8   49 f   29.097   6.4037   10.719   3.3392   8.3221   4.6187   13.344   4.8332   24.397   9.7858   33.798   8.2624 -0.000000 0.000000 
1 1 1    0    8   50 o  120.010   2.7507  144.674   6.5737  145.671   9.6224  143.803   9.0018  120.381   4.0064  119.639   3.7703 0.000000 0.000000 
1 1 1    0    8   51 o  259.910   2.9516  677.142   15.325  688.141   22.123  666.995   21.249  261.931   4.2256  257.891   4.1221 0.000000 0.000000 
1 1 1    0    8   52 o   28.037   6.8347   10.129   3.4948   12.871   5.3025   8.0226   4.6470   32.296   9.4619   23.778   9.8653 0.000000 0.000000 
1 1 1    0    8   53 o   42.394   4.4050   18.646   3.5233   19.269   5.5169   18.217   4.5788   42.429   6.9938   42.359   5.3575 0.000000 0.000000 
1 1 1    0    8   54 o  142.771   2.0494  203.635   5.8129  198.281   7.7687  210.446   8.7621  140.659   2.7639  144.884   3.0268 -0.000000 0.000000 
1 1 1    0    8   55 f   40.850   4.7333   17.722   3.5449   18.251   5.5110   17.348   4.6299   40.850   7.4422   40.849   5.8506 0.000000 0.000000 
1 1 1    0    8   56 o  114.960   2.4546  131.984   5.5389  136.929   8.7282  128.650   7.1669  116.714   3.7477  113.206   3.1709 -0.000000 0.000000 
1 1 1    0    8   57 o  129.055   2.0615  166.861   5.2776  165.560   7.0456  168.525   7.9660  128.503   2.7442  129.607   3.0770 -0.000000 0.000000 
1 1 1    0    8   58 o  111.323   2.1171  124.285   4.6527  123.707   6.1300  125.071   7.1463  111.048   2.7639  111.598   3.2076 -0.000000 0.000000 
1 1 1    0    8   59 o   20.333   7.2517   6.1590   3.5738   5.7217   4.6933   6.7624   5.5133   19.500   9.8333   21.166   10.661 -0.000000 0.000000 
1 1 1    0    8   60 o  109.990   2.1216  120.751   4.6042  125.955   7.1431  117.053   6.0222  111.980   3.1952  108.000   2.7922 0.000000 0.000000 
1 1 1    0    8   61 o   73.669   2.7423   54.835   3.9501   54.547   5.1367   55.252   6.1792   73.507   3.5111   73.832   4.2134 -0.000000 0.000000 
1 1 1    0    8   62 o  101.648   2.2334  103.729   4.5109  105.373   6.7233  102.383   6.0833  102.358   3.2917  100.937   3.0194 0.000000 0.000000 
1 1 1    0    8   63 o   94.782   2.2943   90.357   4.3085   90.123   5.7644   90.654   6.4853   94.676   3.0513   94.888   3.4271 -0.000000 0.000000 
1 1 1    0    8   64 o   23.613   6.2619   7.3618   3.7486   0.3539   5.4672   13.580   5.1498   13.632   8.8177   33.593   8.8936 0.000000 0.000000 
1 1 1    0    8   65 o   34.896   6.0198   14.598   3.6355   17.555   5.0666   11.459   5.2195   40.248   6.8214   29.544   9.9206 -0.000000 0.000000 
1 1 1    0    8   66 o   90.189   2.3548   81.979   4.2340   80.119   5.9891   83.838   5.9866   89.153   3.3694   91.224   3.2906 0.000000 0.000000 
1 1 1    0    8   67 o   67.536   2.9682   46.428   3.9762   45.043   5.5875   47.850   5.6595   66.492   4.2369   68.580   4.1579 -0.000000 0.000000 
1 1 1    0    8   68 o  115.206   2.2485  132.721   5.1509  143.185   7.7245  124.341   6.9121  119.263   3.2437  111.150   3.1147 0.000000 0.000000 
1 1 1    0    8   69 o   21.578   7.7132   7.1212   4.1437   8.8810   6.0646   5.5804   5.6748   23.971   11.300   19.185   10.502 0.000000 0.000000 
1 1 1    0    8   70 o   14.210   6.4882   0.7118   4.1449   0.6955   6.1393   0.7255   5.6188   14.472   9.3551   13.947   8.9928 0.000000 0.000000 
1 1 1    0    8   71 f   15.913   6.9204   1.8858   4.3142   5.1722   6.3293  -0.9662   5.8962   18.822   10.785   13.003   8.6749 0.000000 0.000000 
1 1 1    0    8   72 o   41.485   6.3727   20.424   4.5340   16.636   6.7996   23.457   6.0840   35.852   10.887   47.117   6.6275 0.000000 0.000000 
1 1 1    0    8   73 o   30.933   7.6250   13.319   4.5319   17.554   6.4817   9.2678   6.3389   37.697   9.9752   24.170   11.535 0.000000 0.000000 
1 1 1    0    8   74 o   52.783   4.5181   29.786   4.6370   29.950   6.3225   29.595   6.8213   53.105   6.0897   52.461   6.6760 -0.000000 0.000000 
1 1 1    0    8   75 o   13.460   6.3503  -0.7811   4.3831  -1.0198   5.7096  -0.4385   6.8395   12.663   8.4700   14.256   9.4639 -0.000000 0.000000 
1 1 1    0    8   76 o   19.095   7.8298   5.0973   4.8688   7.4704   7.1190   3.0120   6.6735   21.508   11.765   16.681   10.334 0.000000 0.000000 
1 1 1    0    8   77 o   22.326   8.1882   8.0549   4.6675   7.8020   6.3616   8.3497   6.8693   21.985   11.366   22.666   11.790 -0.000000 0.000000 
1 1 1    0    8   78 o   75.045   3.4807   58.169   5.1633   59.947   7.1166   56.192   7.5027   76.375   4.6957   73.716   5.1394 -0.000000 0.000000 
1 1 1    0    8   79 o   16.048   7.1845   2.1995   4.8160   2.3421   6.5450   2.0312   7.1120   15.944   10.028   16.151   10.291 -0.000000 0.000000 
1 1 1    0    8   80 o   13.002   6.2994  -4.8229   5.2142   1.1943   7.1796 -11.5387   7.5850   15.579   10.087   10.425   7.5490 -0.000000 0.000000 
1 1 1    0    8   81 o   20.774   8.2548   6.8124   5.2962   4.1577   8.0561   8.8329   7.0284   18.470   11.398   23.077   11.944 0.000000 0.000000 
1 1 1    0    8   82 f   43.690   7.6059   24.087   5.7931   30.839   8.2339   17.469   8.1520   52.782   8.2741   34.598   12.765 -0.000000 0.000000 
1 1 1    0    8   83 o   72.533   4.3954   55.654   6.2723   52.160   8.9067   59.091   8.8344   70.071   6.4582   74.994   5.9639 -0.000000 0.000000 
1 1 1    0    8   84 o   18.954   8.0048   0.2059   6.8837   11.520   8.7561 -18.1013   11.138   25.754   13.331   12.153   8.8659 0.000000 0.000000 
1 1 1    0    8   85 o   40.564   10.387   30.366   8.8306   19.151   18.925   33.487   9.9842   29.053   17.700   52.076   10.877 -0.000000 0.000000 
1 1 1    0    8   86 o   14.301   10.425 -21.6938   15.308 -21.6938   15.308 -21.6938   15.308   14.301   10.425   14.301   10.425 0.000000 0.000000 
1 1 1    0    8   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0    9    1 o   60.422   1.5297   36.398   1.8360   32.444   2.4888   41.118   2.7194   56.830   2.1968   64.014   2.1292 0.000000 0.000000 
1 1 1    0    9    2 o  416.165   4.5567  1733.83   37.892  1763.68   54.491  1705.89   52.728  419.628   6.4963  412.702   6.3916 -0.000000 0.000000 
1 1 1    0    9    3 o  183.605   2.0685  337.379   7.5909  341.313   10.816  333.561   10.656  184.660   2.9302  182.550   2.9204 0.000000 0.000000 
1 1 1    0    9    4 o  129.908   1.5778  168.952   4.0957  167.763   5.8482  170.096   5.7377  129.457   2.2603  130.358   2.2021 -0.000000 0.000000 
1 1 1    0    9    5 o  172.674   1.9661  298.259   6.7813  293.778   9.3875  303.149   9.8068  171.320   2.7413  174.029   2.8192 0.000000 0.000000 
1 1 1    0    9    6 o  156.080   2.2181  244.243   6.5785  244.886   8.1372  243.030   11.177  156.412   2.6028  155.749   3.5925 -0.000000 0.000000 
1 1 1    0    9    7 o   94.815   1.4474   89.432   2.7131   86.113   3.5588   94.038   4.1926   92.734   1.9206   96.896   2.1659 0.000000 0.000000 
1 1 1    0    9    8 o   18.786   5.1149   4.9350   1.8603   4.0461   2.9550   5.5186   2.3943   16.566   7.8792   21.005   6.5244 -0.000000 0.000000 
1 1 1    0    9    9 o  177.517   2.0344  315.069   7.2144  326.368   10.421  304.671   9.9973  180.572   2.8873  174.462   2.8669 0.000000 0.000000 
1 1 1    0    9   10 o  142.876   1.7279  204.265   4.9266  205.672   7.1828  203.015   6.7701  143.337   2.5073  142.415   2.3784 -0.000000 0.000000 
1 1 1    0    9   11 o  107.260   2.1903  115.520   4.6828  121.648   6.5816  109.237   6.6643  110.162   2.9921  104.358   3.1996 0.000000 0.000000 
1 1 1    0    9   12 o  331.745   3.6369  1101.33   24.108  1123.10   34.698  1081.02   33.520  334.911   5.1829  328.579   5.1035 0.000000 0.000000 
1 1 1    0    9   13 o  402.477   4.4014  1622.32   35.409  1615.43   49.836  1629.35   50.320  401.615   6.2077  403.340   6.2413 0.000000 0.000000 
1 1 1    0    9   14 o  335.241   3.6776  1125.10   24.639  1136.74   35.276  1114.00   34.429  336.933   5.2377  333.549   5.1638 -0.000000 0.000000 
1 1 1    0    9   15 o  270.862   3.0025  733.116   16.235  760.969   23.703  708.501   22.283  275.698   4.3011  266.025   4.1905 0.000000 0.000000 
1 1 1    0    9   16 o   30.899   4.5460   10.755   2.3995   9.9148   3.8129   11.307   3.0876   28.884   7.6583   32.913   4.9006 -0.000000 0.000000 
1 1 1    0    9   17 o  113.841   1.7138  128.775   3.8705  138.036   5.9065  121.804   5.1239  117.399   2.5181  110.284   2.3253 -0.000000 0.000000 
1 1 1    0    9   18 o  321.876   3.5442  1037.27   22.801  1025.02   31.943  1050.00   32.556  319.939   4.9948  323.813   5.0297 -0.000000 0.000000 
1 1 1    0    9   19 o  225.988   2.5565  511.218   11.548  504.786   16.234  517.807   16.430  224.548   3.6168  227.428   3.6142 -0.000000 0.000000 
1 1 1    0    9   20 o  355.266   3.9051  1262.60   27.708  1229.85   38.230  1298.84   40.215  350.422   5.4578  360.111   5.5867 -0.000000 0.000000 
1 1 1    0    9   21 o  581.961   6.3549  3394.74   73.890  3331.07  102.556  3463.46  106.550  576.303   8.9025  587.619   9.0711 -0.000000 0.000000 
1 1 1    0    9   22 o   58.708   3.3354   36.608   3.6878   42.506   4.8529   28.547   5.6734   64.857   3.7678   52.558   5.5049 -0.000000 0.000000 
1 1 1    0    9   23 o   44.189   4.0607   21.980   3.0382   26.566   3.9450   15.295   4.7628   51.086   3.9063   37.291   7.1202 0.000000 0.000000 
1 1 1    0    9   24 o   93.479   1.9985   87.720   3.7122   86.828   5.5002   88.466   5.0308   93.027   2.9628   93.930   2.6828 -0.000000 0.000000 
1 1 1    0    9   25 o  194.837   2.3252  380.115   9.0514  379.023   12.975  381.149   12.633  194.561   3.3367  195.113   3.2393 -0.000000 0.000000 
1 1 1    0    9   26 f  321.562   3.5600  1035.48   22.876  1047.99   32.819  1023.67   31.903  323.446   5.0761  319.678   4.9927 -0.000000 0.000000 
1 1 1    0    9   27 o  130.050   1.9277  168.700   4.9671  164.198   6.5725  174.696   7.5849  128.044   2.5688  132.056   2.8749 0.000000 0.000000 
1 1 1    0    9   28 o  253.052   2.8610  641.239   14.470  650.339   20.628  632.423   20.304  254.820   4.0498  251.284   4.0423 0.000000 0.000000 
1 1 1    0    9   29 o  109.768   1.9915  120.907   4.3203  119.893   6.5869  121.672   5.7233  109.344   3.0171  110.192   2.6002 -0.000000 0.000000 
1 1 1    0    9   30 o  293.175   4.0085  868.004   22.343  842.796   37.676  881.679   27.749  289.724   6.5093  296.626   4.6800 -0.000000 0.000000 
1 1 1    0    9   31 o  235.355   2.7156  554.709   12.768  550.461   17.739  559.276   18.392  234.425   3.7858  236.285   3.8943 0.000000 0.000000 
1 1 1    0    9   32 o  225.287   3.2067  511.445   13.834  518.276   17.319  499.405   22.995  227.460   3.8095  223.114   5.1593 -0.000000 0.000000 
1 1 1    0    9   33 o   62.863   2.9681   39.271   3.6334   36.025   4.6494   44.364   5.8234   59.605   3.9351   66.121   4.4445 0.000000 0.000000 
1 1 1    0    9   34 o  248.774   2.8553  620.074   14.196  621.013   19.932  619.107   20.224  248.969   4.0053  248.579   4.0703 0.000000 0.000000 
1 1 1    0    9   35 o  420.458   4.6395  1774.39   38.989  1754.06   54.647  1795.46   55.644  418.009   6.5401  422.907   6.5823 -0.000000 0.000000 
1 1 1    0    9   36 o  320.899   3.5795  1032.58   22.960  1031.18   32.545  1033.98   32.397  320.679   5.0772  321.120   5.0472 -0.000000 0.000000 
1 1 1    0    9   37 o  261.272   2.9821  684.044   15.569  688.229   22.315  680.074   21.734  262.046   4.2603  260.499   4.1739 -0.000000 0.000000 
1 1 1    0    9   38 o  273.254   3.0942  748.296   16.899  737.968   23.703  758.971   24.098  271.336   4.3704  275.171   4.3813 -0.000000 0.000000 
1 1 1    0    9   39 o  316.110   3.5434  1001.94   22.387  1018.09   31.920  986.304   31.407  318.618   5.0119  313.602   5.0103 0.000000 0.000000 
1 1 1    0    9   40 o   18.757   7.0292   5.0264   3.8360   0.9235   6.6303   7.0908   4.7030   15.505   9.9063   22.010   9.9752 -0.000000 0.000000 
1 1 1    0    9   41 f  124.971   1.9733  156.308   4.9229  164.348   7.1091  148.900   6.8237  128.061   2.7786  121.882   2.8026 -0.000000 0.000000 
1 1 1    0    9   42 o  181.751   2.2336  330.967   8.1136  330.088   11.469  331.847   11.479  181.509   3.1616  181.993   3.1559 0.000000 0.000000 
1 1 1    0    9   43 o  108.215   2.0332  117.447   4.3870  117.398   6.0395  117.500   6.3830  108.201   2.7950  108.230   2.9537 0.000000 0.000000 
1 1 1    0    9   44 o  151.881   2.0691  230.898   6.2755  237.194   9.0880  225.161   8.6761  153.857   2.9558  149.906   2.8963 0.000000 0.000000 
1 1 1    0    9   45 o  132.355   1.9862  175.458   5.2480  173.033   7.2533  178.123   7.6025  131.399   2.7628  133.311   2.8544 -0.000000 0.000000 
1 1 1    0    9   46 o  152.005   2.0725  231.541   6.2953  231.915   8.8984  231.166   8.9073  152.128   2.9271  151.882   2.9348 -0.000000 0.000000 
1 1 1    0    9   47 o   49.810   3.7483   26.149   3.5507   32.194   4.9104   19.526   5.1402   56.160   4.4258   43.460   6.0507 -0.000000 0.000000 
1 1 1    0    9   48 o   80.676   2.3738   65.515   3.8155   64.469   5.3882   66.567   5.4037   80.023   3.3797   81.329   3.3343 -0.000000 0.000000 
1 1 1    0    9   49 o   28.477   6.4804   10.524   3.3426   12.688   4.6709   8.2527   4.7854   32.845   8.2299   24.108   10.013 -0.000000 0.000000 
1 1 1    0    9   50 o   22.524   7.1312   7.4292   3.4033   7.6700   4.6169   7.1427   5.0364   23.124   9.8640   21.925   10.301 -0.000000 0.000000 
1 1 1    0    9   51 o   20.176   7.1383   6.0851   3.4878   6.4487   5.0255   5.7473   4.8444   20.749   10.222   19.602   9.9664 0.000000 0.000000 
1 1 1    0    9   52 o  249.053   2.8549  621.487   14.201  637.045   20.585  607.361   19.615  252.018   4.0864  246.089   3.9877 0.000000 0.000000 
1 1 1    0    9   53 o   11.856   5.5951  -1.1182   3.4567  -0.7441   4.5760  -1.6154   5.2751   11.693   7.7544   12.019   8.0679 -0.000000 0.000000 
1 1 1    0    9   54 o   66.091   3.8671   44.550   5.0103   46.617   7.6005   42.961   6.6630   67.392   5.7182   64.791   5.2076 0.000000 0.000000 
1 1 1    0    9   55 o   19.889   7.0614   5.8963   3.5412   7.3204   4.8127   4.2152   5.2291   22.298   10.091   17.481   9.8800 -0.000000 0.000000 
1 1 1    0    9   56 o  176.666   2.2523  312.130   7.9322  301.910   10.773  324.229   11.722  173.525   3.1065  179.807   3.2620 -0.000000 0.000000 
1 1 1    0    9   57 o   30.136   6.7471   11.771   3.6151   10.036   5.3623   13.217   4.8947   26.861   10.493   33.411   8.4843 0.000000 0.000000 
1 1 1    0    9   58 o   19.234   7.1542   5.4855   3.7074   3.9126   5.5742   6.7331   4.9646   17.304   10.038   21.164   10.197 0.000000 0.000000 
1 1 1    0    9   59 o  151.642   2.1254  230.312   6.4250  235.914   9.4648  225.524   8.7500  153.338   3.0891  149.947   2.9202 0.000000 0.000000 
1 1 1    0    9   60 o   43.068   4.7590   19.911   3.6659   25.632   5.4534   15.195   4.9514   49.506   5.6330   36.630   7.6721 0.000000 0.000000 
1 1 1    0    9   61 o  110.570   2.1770  122.661   4.7944  120.481   6.5321  125.206   7.0592  109.519   2.9871  111.621   3.1678 -0.000000 0.000000 
1 1 1    0    9   62 o  149.880   2.1192  225.163   6.3382  219.831   8.6981  231.201   9.2550  147.999   2.9412  151.762   3.0519 -0.000000 0.000000 
1 1 1    0    9   63 o   19.249   7.2565   5.5657   3.7774   4.7967   5.4293   6.2872   5.2588   18.208   10.155   20.289   10.369 0.000000 0.000000 
1 1 1    0    9   64 o   12.090   5.7338  -1.6921   3.7838   0.2570   5.2740  -3.7595   5.4318   13.297   8.6218   10.883   7.5611 -0.000000 0.000000 
1 1 1    0    9   65 f   19.398   7.3223   5.6974   3.8445   6.3562   5.3514   4.9947   5.5267   20.338   10.445   18.457   10.265 -0.000000 0.000000 
1 1 1    0    9   66 o   36.893   6.2922   16.187   4.0186   14.496   5.7327   17.820   5.6349   34.143   9.7010   39.644   8.0162 -0.000000 0.000000 
1 1 1    0    9   67 o   22.508   7.1511   6.9165   4.0400   2.1410   5.5781   12.185   5.8591   15.195   9.4314   29.821   10.752 -0.000000 0.000000 
1 1 1    0    9   68 o   56.745   3.8527   33.577   4.2954   34.791   6.0758   32.363   6.0733   57.846   5.3368   55.644   5.5581 -0.000000 0.000000 
1 1 1    0    9   69 o   15.322   6.7261   1.2294   4.3069  -2.7412   6.2245   4.8764   5.9656   12.329   8.4349   18.315   10.479 0.000000 0.000000 
1 1 1    0    9   70 o   14.170   6.5573  -0.1269   4.5218   1.6308   6.2091  -2.1117   6.5981   15.249   9.6681   13.090   8.8613 -0.000000 0.000000 
1 1 1    0    9   71 o   17.282   7.3209   3.3363   4.6434   6.1810   6.4053   0.1857   6.7410   19.940   11.067   14.624   9.5872 -0.000000 0.000000 
1 1 1    0    9   72 o   85.771   3.1070   75.436   5.2670   79.674   7.2045   70.571   7.7195   88.505   4.0888   83.037   4.6793 -0.000000 0.000000 
1 1 1    0    9   73 o   25.122   8.5850   10.162   5.0722   8.4164   7.2606   11.827   7.0888   22.711   12.034   27.533   12.247 0.000000 0.000000 
1 1 1    0    9   74 o   14.030   6.6559  -1.2733   5.0099  -1.6497   6.7478  -0.8110   7.4787   13.418   9.0428   14.643   9.7689 -0.000000 0.000000 
1 1 1    0    9   75 o   16.082   7.2142   1.2612   5.0945   4.6200   7.0484  -2.4130   7.3719   18.471   11.027   13.693   9.3050 -0.000000 0.000000 
1 1 1    0    9   76 o   24.752   8.5739   9.9512   4.9767   9.6778   6.7671   10.273   7.3445   24.452   11.891   25.051   12.355 -0.000000 0.000000 
1 1 1    0    9   77 o   16.800   7.2058   0.8259   5.0614   7.8990   7.1033  -6.4690   7.2138   21.947   11.825   11.653   8.2386 -0.000000 0.000000 
1 1 1    0    9   78 o   14.807   6.8727  -0.0839   5.0698  -3.3480   7.5773   2.5615   6.8217   13.310   9.1602   16.304   10.248 0.000000 0.000000 
1 1 1    0    9   79 o   27.544   9.0023   12.009   5.4724   9.7496   7.3257   14.862   8.2316   24.257   12.273   30.832   13.173 -0.000000 0.000000 
1 1 1    0    9   80 o   21.803   8.3074   6.0700   5.4725   0.6809   7.2169   13.361   8.3946   15.224   9.9561   28.382   13.301 -0.000000 0.000000 
1 1 1    0    9   81 o   78.912   4.0639   64.986   6.3306   65.897   9.3011   64.200   8.6411   79.327   5.9284   78.497   5.5602 0.000000 0.000000 
1 1 1    0    9   82 o   70.613   4.8035   53.238   6.6641   53.768   9.6039   52.747   9.2548   70.892   6.8933   70.333   6.6914 -0.000000 0.000000 
1 1 1    0    9   83 o   28.157   9.7701   13.904   6.6404   17.151   9.5525   10.867   9.2374   31.797   14.217   24.517   13.405 0.000000 0.000000 
1 1 1    0    9   84 o   47.699   12.975   30.588   10.681   30.588   10.681   30.588   10.681   47.699   12.975   47.699   12.975 -0.000000 0.000000 
1 1 1    0    9   85 f   13.631   10.093 -36.8081   17.930 -36.8081   17.930 -36.8081   17.930   13.631   10.093   13.631   10.093 -0.000000 0.000000 
1 1 1    0    9   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   10    0 o  729.044   11.317  5339.54  164.837  5360.40  234.088  5319.02  232.153  730.450   16.041  727.637   15.970 0.000000 0.000000 
1 1 1    0   10    1 o  108.788   1.5004  118.211   3.2563  113.839   4.4500  123.250   4.7775  106.628   2.0885  110.949   2.1548 0.000000 0.000000 
1 1 1    0   10    2 o   25.665   4.3394   7.7231   1.9203   6.5330   2.8132   8.7616   2.6278   22.888   7.0435   28.442   5.0706 -0.000000 0.000000 
1 1 1    0   10    3 o  471.603   5.1670  2227.57   48.690  2191.07   67.719  2266.63   70.058  467.611   7.2449  475.595   7.3692 -0.000000 0.000000 
1 1 1    0   10    4 o  101.241   2.1852  102.848   4.4136  105.833   6.2232   99.828   6.2606  102.729   3.0348   99.753   3.1449 0.000000 0.000000 
1 1 1    0   10    5 o   84.667   1.5322   71.133   2.5668   76.798   3.9620   67.036   3.3696   87.541   2.2663   81.793   2.0627 -0.000000 0.000000 
1 1 1    0   10    6 o  567.934   6.2140  3232.83   70.520  3286.34  101.369  3182.66   98.168  572.476   8.8583  563.392   8.7169 0.000000 0.000000 
1 1 1    0   10    7 o  116.162   1.9405  136.457   4.3608  129.923   7.0200  140.563   5.5648  113.844   3.0882  118.481   2.3505 0.000000 0.000000 
1 1 1    0   10    8 o  165.941   2.3805  276.379   7.5563  273.725   12.639  277.855   9.4266  165.281   3.8279  166.600   2.8310 0.000000 0.000000 
1 1 1    0   10    9 o  216.992   2.4433  471.290   10.597  463.687   14.886  479.102   15.088  215.216   3.4604  218.767   3.4504 -0.000000 0.000000 
1 1 1    0   10   10 o  142.416   1.7821  203.248   5.0663  198.077   7.2883  208.083   7.0473  140.655   2.5928  144.177   2.4456 -0.000000 0.000000 
1 1 1    0   10   11 o   70.385   2.5551   48.641   3.4664   55.125   5.7921   45.023   4.3268   73.917   3.9416   66.853   3.2524 -0.000000 0.000000 
1 1 1    0   10   12 o  729.294   7.9727  5339.24  116.188  5258.01  161.832  5425.67  166.915  723.591   11.189  734.997   11.361 -0.000000 0.000000 
1 1 1    0   10   13 o  116.677   2.0405  137.699   4.7076  149.374   6.4124  124.050   6.9332  122.122   2.6281  111.231   3.1220 -0.000000 0.000000 
1 1 1    0   10   14 o   23.179   5.1190   7.8467   2.4544   3.0413   4.1895   10.358   3.0285   15.282   8.7680   31.076   5.2858 -0.000000 0.000000 
1 1 1    0   10   15 o   98.552   1.7659   97.036   3.4055   98.788   5.4062   95.885   4.3848   99.269   2.7276   97.836   2.2435 -0.000000 0.000000 
1 1 1    0   10   16 o  149.677   2.3782  223.102   6.4635  221.241   7.6650  227.682   12.025  148.659   2.5798  150.695   3.9960 0.000000 0.000000 
1 1 1    0   10   17 o   21.790   5.7096   6.9597   2.5912   3.7184   4.4398   8.6343   3.1912   16.424   9.1736   27.156   6.8001 -0.000000 0.000000 
1 1 1    0   10   18 o  209.190   2.4022  437.552   10.028  447.789   14.670  428.573   13.739  211.481   3.4705  206.900   3.3222 -0.000000 0.000000 
1 1 1    0   10   19 o  397.344   4.3577  1582.17   34.611  1581.73   48.858  1582.61   49.037  397.290   6.1522  397.397   6.1731 0.000000 0.000000 
1 1 1    0   10   20 o  168.736   2.0637  284.860   6.9443  288.122   10.190  282.031   9.4887  169.631   3.0057  167.840   2.8285 -0.000000 0.000000 
1 1 1    0   10   21 o   26.340   6.0002   8.7983   2.7383   8.7926   3.4774   8.8075   4.4426   27.024   7.4503   25.656   9.4077 0.000000 0.000000 
1 1 1    0   10   22 o   57.477   2.7169   33.304   3.0010   32.713   3.7927   34.293   4.9078   56.885   3.3580   58.069   4.2720 0.000000 0.000000 
1 1 1    0   10   23 o   74.060   2.2409   54.645   3.2265   57.567   5.2192   52.837   4.1049   75.612   3.4670   72.508   2.8401 -0.000000 0.000000 
1 1 1    0   10   24 o  269.618   3.0214  728.182   16.281  725.138   22.788  731.356   23.268  269.046   4.2373  270.190   4.3084 0.000000 0.000000 
1 1 1    0   10   25 o  153.603   2.4411  234.900   7.1524  231.292   8.8500  241.695   12.145  151.960   2.9143  155.246   3.9170 -0.000000 0.000000 
1 1 1    0   10   26 o   46.495   3.2845   21.434   2.9366   26.968   4.7704   18.058   3.7263   51.252   4.7292   41.737   4.5593 -0.000000 0.000000 
1 1 1    0   10   27 o  157.759   2.0244  249.024   6.3711  252.869   9.3236  245.656   8.7263  158.895   2.9361  156.623   2.7877 -0.000000 0.000000 
1 1 1    0   10   28 o   43.446   4.1459   20.684   3.1923   16.085   4.8804   24.123   4.2203   38.402   7.0151   48.491   4.4207 -0.000000 0.000000 
1 1 1    0   10   29 o   77.418   2.7723   61.396   4.1701   65.714   5.4742   55.426   6.4367   80.820   3.3997   74.016   4.3801 -0.000000 0.000000 
1 1 1    0   10   30 f  172.873   2.1769  299.433   7.5181  308.635   10.617  290.178   10.647  175.545   3.0260  170.201   3.1303 0.000000 0.000000 
1 1 1    0   10   31 o  187.583   2.8105  349.228   9.7391  362.009   17.650  343.633   11.678  189.941   4.6524  185.224   3.1544 -0.000000 0.000000 
1 1 1    0   10   32 o  198.805   2.9234  395.724   11.028  394.515   13.603  398.043   18.838  198.444   3.4297  199.167   4.7351 -0.000000 0.000000 
1 1 1    0   10   33 f  121.827   2.9990  149.960   7.2175  142.868   10.837  155.614   9.6758  119.167   4.5615  124.487   3.8947 -0.000000 0.000000 
1 1 1    0   10   34 o  318.746   3.5540  1017.78   22.628  1047.39   32.749  990.738   31.302  323.172   5.0696  314.319   4.9821 0.000000 0.000000 
1 1 1    0   10   35 o  268.483   3.0467  721.698   16.339  744.887   23.640  700.487   22.609  272.606   4.3384  264.359   4.2788 0.000000 0.000000 
1 1 1    0   10   36 o   88.143   2.3086   78.867   3.9432   81.655   5.0687   74.594   6.2758   90.200   2.8157   86.085   3.6594 0.000000 0.000000 
1 1 1    0   10   37 f  183.513   2.3031  337.380   8.4268  338.054   12.360  336.794   11.519  183.672   3.3671  183.354   3.1433 -0.000000 0.000000 
1 1 1    0   10   38 o  141.018   2.5889  199.633   6.9572  199.874   8.6380  199.188   11.738  141.211   3.0618  140.826   4.1756 -0.000000 0.000000 
1 1 1    0   10   39 o  179.931   2.2797  324.672   8.1878  330.913   11.372  317.953   11.799  181.740   3.1306  178.122   3.3146 0.000000 0.000000 
1 1 1    0   10   40 o  251.590   3.5756  628.441   16.618  653.417   30.142  617.535   19.919  254.974   5.9179  248.207   4.0148 -0.000000 0.000000 
1 1 1    0   10   41 o  257.874   3.5973  674.144   17.665  690.055   22.028  645.476   29.568  262.344   4.2006  253.404   5.8410 0.000000 0.000000 
1 1 1    0   10   42 o  120.939   2.0014  146.384   4.8296  151.831   7.0364  141.532   6.6409  123.063   2.8623  118.816   2.7981 -0.000000 0.000000 
1 1 1    0   10   43 o  254.908   2.9101  650.921   14.819  634.312   20.521  669.020   21.421  251.516   4.0818  258.300   4.1490 -0.000000 0.000000 
1 1 1    0   10   44 o   49.637   3.5929   25.479   3.4931   23.677   4.8945   27.349   4.9866   47.743   5.2360   51.532   4.9214 -0.000000 0.000000 
1 1 1    0   10   45 o  152.458   2.1177  232.974   6.4513  230.398   9.1349  235.538   9.1122  151.613   3.0152  153.302   2.9745 -0.000000 0.000000 
1 1 1    0   10   46 f  266.980   3.0385  714.884   16.214  706.945   22.776  723.042   23.087  265.477   4.2921  268.483   4.3020 -0.000000 0.000000 
1 1 1    0   10   47 o   90.029   3.0100   84.421   4.9642   74.737   8.6682   89.147   6.0556   85.865   5.0846   94.192   3.2228 0.000000 0.000000 
1 1 1    0   10   48 o   93.700   2.8642   91.455   4.9206   96.801   6.0061   80.543   8.5814   98.183   3.0652   89.218   4.8392 -0.000000 0.000000 
1 1 1    0   10   49 o   59.925   3.1134   36.461   3.6827   33.386   5.0602   39.923   5.3697   57.186   4.4784   62.664   4.3263 0.000000 0.000000 
1 1 1    0   10   50 o  232.863   2.7130  543.558   12.624  534.141   17.605  553.525   18.112  230.790   3.8165  234.937   3.8570 -0.000000 0.000000 
1 1 1    0   10   51 o   26.871   6.6678   9.8288   3.6701   5.4051   5.2446   14.074   5.1378   19.136   10.203   34.605   8.5868 0.000000 0.000000 
1 1 1    0   10   52 o  199.971   2.9803  398.435   11.162  410.588   19.685  392.677   13.550  202.060   4.8775  197.881   3.4261 0.000000 0.000000 
1 1 1    0   10   53 o   81.606   2.4843   67.081   4.0377   65.643   5.6472   68.585   5.7752   80.707   3.5129   82.505   3.5137 -0.000000 0.000000 
1 1 1    0   10   54 o   31.156   6.4513   12.535   3.7159   16.957   5.1980   7.9131   5.3141   39.215   7.3622   23.096   10.596 0.000000 0.000000 
1 1 1    0   10   55 o   11.161   5.3925  -2.5216   3.5853  -2.0536   5.1967  -2.9466   4.9527   11.606   7.8596   10.716   7.3854 0.000000 0.000000 
1 1 1    0   10   56 o   72.020   2.7292   52.367   3.9024   54.634   5.6960   50.362   5.3572   73.490   3.8985   70.550   3.8203 0.000000 0.000000 
1 1 1    0   10   57 o   23.501   6.5754   7.5653   3.6201   12.364   5.0732   2.5876   5.1672   31.554   9.2637   15.448   9.3342 -0.000000 0.000000 
1 1 1    0   10   58 o  157.501   2.1724  248.269   6.8268  237.062   9.3450  261.094   9.9969  153.701   3.0427  161.301   3.1014 -0.000000 0.000000 
1 1 1    0   10   59 o   84.204   2.4116   71.316   4.0414   66.493   5.5866   76.611   5.8537   81.200   3.4535   87.207   3.3672 -0.000000 0.000000 
1 1 1    0   10   60 o   46.024   4.1726   22.423   3.7371   21.593   5.2627   23.268   5.3078   45.077   6.0047   46.970   5.7952 0.000000 0.000000 
1 1 1    0   10   61 o   16.050   6.7276   3.0294   3.6956   4.2609   5.3717   1.9227   5.0922   17.488   9.9664   14.611   9.0394 0.000000 0.000000 
1 1 1    0   10   62 o   40.740   5.1327   18.204   3.8047   17.260   5.3677   19.157   5.3939   39.266   7.6537   42.214   6.8408 0.000000 0.000000 
1 1 1    0   10   63 o   50.215   4.0353   25.949   4.0221   30.224   5.8944   22.225   5.5020   53.816   5.5840   46.615   5.8269 -0.000000 0.000000 
1 1 1    0   10   64 o   68.581   3.0884   48.261   4.1648   41.662   5.9127   54.759   5.8674   63.741   4.6887   73.420   4.0211 -0.000000 0.000000 
1 1 1    0   10   65 o   93.197   2.5073   87.863   4.6524   84.353   6.6587   91.210   6.5030   91.338   3.6578   95.055   3.4304 -0.000000 0.000000 
1 1 1    0   10   66 o   58.840   3.6449   35.872   4.2258   35.026   5.9104   36.757   6.0441   58.111   5.1626   59.568   5.1468 0.000000 0.000000 
1 1 1    0   10   67 o   36.012   6.9178   15.995   4.2946   16.910   6.2732   15.188   5.8916   37.142   9.7974   34.881   9.7691 0.000000 0.000000 
1 1 1    0   10   68 f   36.962   7.1756   17.522   4.6782   13.019   6.7176   21.763   6.5189   29.976   11.753   43.948   8.2354 0.000000 0.000000 
1 1 1    0   10   69 o  129.321   2.4567  169.014   6.3389  171.946   8.8394  165.910   9.0952  130.509   3.3916  128.133   3.5552 -0.000000 0.000000 
1 1 1    0   10   70 o   35.968   7.8945   17.183   5.0227   19.402   6.9758   14.794   7.2378   39.794   10.155   32.143   12.090 -0.000000 0.000000 
1 1 1    0   10   71 o   19.692   8.0046   5.7975   4.9445   6.6093   7.3088   5.1123   6.7142   20.602   11.667   18.781   10.962 0.000000 0.000000 
1 1 1    0   10   72 o   27.239   8.6966   11.637   5.0207   11.074   6.6535   12.382   7.6513   26.638   11.866   27.840   12.717 -0.000000 0.000000 
1 1 1    0   10   73 o   92.318   3.0460   86.492   5.5553   83.960   7.3694   89.825   8.4547   90.842   4.0738   93.793   4.5297 -0.000000 0.000000 
1 1 1    0   10   74 o   24.682   8.7088   9.8742   5.1412   9.0429   6.7954   10.987   7.8622   23.547   11.840   25.817   12.775 -0.000000 0.000000 
1 1 1    0   10   75 o   18.675   8.0238   4.5291   5.4375   4.8741   8.1613   4.2538   7.2915   19.190   11.659   18.159   11.027 0.000000 0.000000 
1 1 1    0   10   76 o   40.331   7.4473   23.111   5.4689   12.234   8.3242   31.372   7.2542   26.974   13.178   53.687   6.9416 0.000000 0.000000 
1 1 1    0   10   77 o   83.229   3.6837   71.580   6.0348   71.879   8.0672   71.201   9.0938   83.600   4.8591   82.858   5.5380 -0.000000 0.000000 
1 1 1    0   10   78 o   15.892   7.3262   0.8322   5.4177   2.5989   8.1778  -0.5497   7.2325   17.320   11.035   14.465   9.6394 0.000000 0.000000 
1 1 1    0   10   79 o  107.241   3.1210  117.841   6.6473  127.403   9.3491  108.065   9.4532  111.785   4.1946  102.697   4.6226 -0.000000 0.000000 
1 1 1    0   10   80 o  108.737   3.0902  121.087   6.6834  115.016   9.5748  126.856   9.3334  105.970   4.5356  111.503   4.1982 0.000000 0.000000 
1 1 1    0   10   81 f   69.622   4.5874   51.712   6.2835   52.732   8.9529   50.723   8.8209   70.328   6.4676   68.917   6.5074 -0.000000 0.000000 
1 1 1    0   10   82 o   68.202   7.1734   50.853   9.5922   50.853   9.5922   50.853   9.5922   68.202   7.1734   68.202   7.1734 -0.000000 0.000000 
1 1 1    0   10   83 o   64.106   8.4130   46.516   10.492   46.516   10.492   46.516   10.492   64.106   8.4130   64.106   8.4130 -0.000000 0.000000 
1 1 1    0   10   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   11    1 o  131.587   1.6465  173.149   4.3276  180.168   6.2431  166.657   6.0041  134.154   2.3284  129.021   2.3285 0.000000 0.000000 
1 1 1    0   11    2 o  186.075   2.1224  346.603   7.8939  349.430   11.206  343.820   11.121  186.829   3.0008  185.322   3.0023 0.000000 0.000000 
1 1 1    0   11    3 o   17.019   5.3641   4.2342   1.9909   4.9782   2.6606   3.2875   3.0011   19.077   7.3768   14.960   7.7895 0.000000 0.000000 
1 1 1    0   11    4 o   53.341   2.0447   27.982   2.1346   35.690   3.3112   22.500   2.7923   59.537   2.7940   47.145   2.9860 -0.000000 0.000000 
1 1 1    0   11    5 o   65.120   1.8000   43.160   2.3041   47.378   3.1198   38.099   3.4175   68.713   2.2756   61.527   2.7895 0.000000 0.000000 
1 1 1    0   11    6 o   37.894   2.9093   14.787   2.1140   14.472   2.7161   15.271   3.3667   37.499   3.6868   38.289   4.5015 0.000000 0.000000 
1 1 1    0   11    7 o  274.608   3.0386  755.164   16.679  754.295   23.506  756.044   23.670  274.450   4.2847  274.766   4.3097 0.000000 0.000000 
1 1 1    0   11    8 o  320.623   3.5306  1029.10   22.618  1050.27   32.569  1009.37   31.434  323.804   5.0318  317.441   4.9539 0.000000 0.000000 
1 1 1    0   11    9 o  352.010   3.8708  1240.29   27.217  1211.39   37.647  1271.93   39.395  347.722   5.4163  356.298   5.5314 -0.000000 0.000000 
1 1 1    0   11   10 o  168.783   2.4782  287.878   7.8206  278.263   13.620  292.608   9.5525  166.605   4.0929  170.962   2.7954 -0.000000 0.000000 
1 1 1    0   11   11 o  240.753   2.6923  580.337   12.953  583.657   18.558  577.182   18.088  241.422   3.8456  240.085   3.7691 -0.000000 0.000000 
1 1 1    0   11   12 o  254.605   2.8372  648.917   14.432  641.022   20.050  657.405   20.790  253.002   3.9646  256.208   4.0596 0.000000 0.000000 
1 1 1    0   11   13 o  333.475   3.6710  1114.05   24.467  1100.29   34.265  1128.37   34.948  331.375   5.1730  335.575   5.2100 -0.000000 0.000000 
1 1 1    0   11   14 o  454.827   4.9816  2075.35   45.291  2072.27   64.030  2078.44   64.073  454.489   7.0479  455.166   7.0422 -0.000000 0.000000 
1 1 1    0   11   15 o  169.672   2.8716  288.581   9.7288  277.862   13.660  299.616   13.860  166.465   4.1084  172.880   4.0133 -0.000000 0.000000 
1 1 1    0   11   16 o  166.546   2.0157  277.282   6.6867  272.368   9.0522  283.183   9.9201  164.932   2.7459  168.161   2.9516 0.000000 0.000000 
1 1 1    0   11   17 o   37.588   3.7170   14.277   2.5797   16.489   4.4714   13.174   3.1584   39.766   5.8536   35.409   4.5825 -0.000000 0.000000 
1 1 1    0   11   18 o  339.267   3.7398  1152.92   25.344  1131.27   35.070  1176.59   36.667  335.943   5.2225  342.592   5.3543 0.000000 0.000000 
1 1 1    0   11   19 o   64.084   2.3160   42.602   2.7996   37.362   4.5980   45.690   3.5291   60.741   3.8160   67.427   2.6256 -0.000000 0.000000 
1 1 1    0   11   20 o   68.224   2.1805   46.033   2.8140   44.321   3.4461   49.460   4.8749   66.408   2.6033   70.041   3.4986 0.000000 0.000000 
1 1 1    0   11   21 f   12.844   5.6418   1.2730   2.6988   1.5908   4.6177   1.1082   3.3260   13.916   8.6088   11.771   7.2943 -0.000000 0.000000 
1 1 1    0   11   22 o  246.956   2.7812  610.961   13.727  612.433   19.264  609.442   19.566  247.262   3.8976  246.649   3.9686 0.000000 0.000000 
1 1 1    0   11   23 o   17.255   5.6141   4.1777   2.7268  -0.9169   4.6140   6.9119   3.3802   11.642   7.7434   22.869   8.1310 -0.000000 0.000000 
1 1 1    0   11   24 o   24.109   6.3186   7.3059   2.7493   5.8579   3.3984   10.048   4.6771   20.379   8.4334   27.840   9.4115 0.000000 0.000000 
1 1 1    0   11   25 o  154.247   1.9830  238.557   6.0976  234.361   8.9023  242.264   8.3689  152.958   2.9124  155.537   2.6921 -0.000000 0.000000 
1 1 1    0   11   26 o  125.727   2.2530  159.236   5.5283  162.095   7.1367  154.946   8.7416  127.185   2.8087  124.269   3.5235 -0.000000 0.000000 
1 1 1    0   11   27 o   68.356   2.3515   46.183   3.1444   42.477   4.0296   51.955   5.0281   64.926   3.1186   71.787   3.5202 0.000000 0.000000 
1 1 1    0   11   28 o   15.503   6.3136   2.9317   3.0166   2.2109   3.8338   4.1032   4.8878   13.802   8.1810   17.204   9.6186 0.000000 0.000000 
1 1 1    0   11   29 o   33.516   5.5714   13.241   3.1281   14.267   3.9737   11.568   5.0725   36.782   5.7154   30.249   9.5653 0.000000 0.000000 
1 1 1    0   11   30 o  272.397   3.0683  743.775   16.706  748.196   23.557  739.302   23.695  273.216   4.3134  271.578   4.3650 0.000000 0.000000 
1 1 1    0   11   31 o  106.324   2.0142  112.691   4.2184  117.400   6.5841  109.412   5.4942  108.179   3.0485  104.470   2.6333 -0.000000 0.000000 
1 1 1    0   11   32 o  195.463   2.3739  382.790   9.2622  382.819   12.778  382.759   13.445  195.480   3.2703  195.446   3.4420 0.000000 0.000000 
1 1 1    0   11   33 o   89.340   2.2936   80.917   4.0334   75.167   6.0840   85.425   5.3875   86.431   3.5323   92.248   2.9266 -0.000000 0.000000 
1 1 1    0   11   34 o  156.136   2.1298  243.689   6.6059  249.564   9.9479  239.055   8.8351  157.802   3.1548  154.471   2.8620 -0.000000 0.000000 
1 1 1    0   11   35 o   21.584   7.2875   6.6653   3.5429   5.4554   4.5769   8.4742   5.5962   19.130   9.6961   24.038   10.882 0.000000 0.000000 
1 1 1    0   11   36 o  216.333   3.1212  470.545   12.655  472.553   15.442  466.441   22.081  217.159   3.5577  215.508   5.1294 0.000000 0.000000 
1 1 1    0   11   37 o   37.216   5.8599   17.696   3.4492   11.344   5.6999   21.366   4.3325   29.032   10.660   45.401   4.8703 -0.000000 0.000000 
1 1 1    0   11   38 o   52.522   3.6050   28.513   3.5832   28.151   5.8792   28.727   4.5197   52.023   5.7741   53.022   4.3179 -0.000000 0.000000 
1 1 1    0   11   39 o   22.157   7.3902   6.7832   3.5889   5.2753   4.4853   9.4663   5.9834   18.810   9.5840   25.504   11.252 0.000000 0.000000 
1 1 1    0   11   40 o  204.639   3.0667  424.479   11.764  432.830   14.419  407.852   20.346  207.813   3.4714  201.465   5.0566 0.000000 0.000000 
1 1 1    0   11   41 o   13.636   6.5363  -2.1177   4.0413  -2.9313   4.6063   0.6015   8.4213   10.247   7.0819   17.025   10.988 0.000000 0.000000 
1 1 1    0   11   42 o   65.473   2.9894   44.217   3.7935   39.402   5.8058   47.803   5.0111   62.154   4.7246   68.792   3.6641 -0.000000 0.000000 
1 1 1    0   11   43 o   23.727   7.4278   7.3747   3.7008   5.0439   4.5986   11.659   6.2346   18.444   9.6313   29.009   11.310 0.000000 0.000000 
1 1 1    0   11   44 o   15.096   6.4383   0.8521   3.5624   5.4805   5.7790  -1.9845   4.5242   19.460   10.613   10.732   7.2915 -0.000000 0.000000 
1 1 1    0   11   45 o   61.236   3.0900   37.414   3.6957   33.859   4.7752   42.723   5.8358   57.671   4.1841   64.801   4.5481 0.000000 0.000000 
1 1 1    0   11   46 f   81.333   2.5106   65.842   4.0345   60.707   5.3113   72.847   6.2035   77.627   3.4355   85.039   3.6620 0.000000 0.000000 
1 1 1    0   11   47 o  249.904   2.8786  626.489   14.377  627.633   20.186  625.311   20.482  250.142   4.0372  249.665   4.1044 0.000000 0.000000 
1 1 1    0   11   48 o  134.506   2.1182  181.531   5.6831  183.184   7.8424  179.704   8.2470  135.163   2.9041  133.848   3.0844 0.000000 0.000000 
1 1 1    0   11   49 o  180.475   2.3057  326.671   8.3122  324.302   11.922  328.911   11.595  179.829   3.3174  181.120   3.2032 -0.000000 0.000000 
1 1 1    0   11   50 o   27.485   6.9995   9.9443   3.6529   13.398   5.4989   7.2161   4.8870   32.905   9.6314   22.066   10.159 -0.000000 0.000000 
1 1 1    0   11   51 o   56.175   3.4302   32.111   3.7762   37.144   5.6212   27.971   5.0977   60.278   4.7196   52.072   4.9790 -0.000000 0.000000 
1 1 1    0   11   52 f   70.497   2.8318   50.256   3.9626   52.764   5.7281   47.955   5.4876   72.199   3.9925   68.794   4.0170 -0.000000 0.000000 
1 1 1    0   11   53 o  171.573   2.2322  295.335   7.6519  297.531   10.725  293.059   10.921  172.230   3.1158  170.916   3.1973 0.000000 0.000000 
1 1 1    0   11   54 o   48.582   3.8726   24.519   3.6624   21.660   4.9949   27.844   5.3861   45.355   5.6498   51.808   5.2979 0.000000 0.000000 
1 1 1    0   11   55 o   16.740   6.3303   3.0264   3.4691   7.1017   4.6621  -2.0294   5.1927   21.888   9.9310   11.593   7.8528 0.000000 0.000000 
1 1 1    0   11   56 o   16.753   6.8037   3.7639   3.5916   4.3659   4.9310   3.0837   5.2418   17.449   9.6993   16.057   9.5439 0.000000 0.000000 
1 1 1    0   11   57 o   10.814   5.2870  -3.8017   3.7343  -6.8839   5.4905  -1.1485   5.0941   9.5975   6.8732   12.031   8.0355 -0.000000 0.000000 
1 1 1    0   11   58 o   37.203   5.5619   15.788   3.6200   16.367   4.9109   15.098   5.3570   38.565   7.0242   35.841   8.6257 0.000000 0.000000 
1 1 1    0   11   59 o   92.092   2.2747   85.485   4.1742   89.158   5.8722   81.733   5.9347   94.118   3.1271   90.065   3.3044 0.000000 0.000000 
1 1 1    0   11   60 o   66.561   2.9290   44.615   3.8420   49.170   5.8640   41.190   5.0856   69.508   4.2511   63.613   4.0305 -0.000000 0.000000 
1 1 1    0   11   61 o  110.844   2.2016  124.088   4.8506  129.644   6.6538  117.787   7.0862  113.547   2.9343  108.141   3.2830 0.000000 0.000000 
1 1 1    0   11   62 o   32.469   7.5341   14.331   4.3853   15.783   5.6402   12.111   6.9733   36.396   8.9578   28.541   12.117 -0.000000 0.000000 
1 1 1    0   11   63 o   23.389   6.6479   7.2584   4.1287   13.929   5.6487  -0.3927   6.0496   33.176   9.8040   13.603   8.9809 0.000000 0.000000 
1 1 1    0   11   64 o   68.573   3.2522   48.203   4.4177   47.042   6.2685   49.349   6.2270   67.714   4.6737   69.431   4.5236 0.000000 0.000000 
1 1 1    0   11   65 o   78.834   3.0234   63.340   4.7371   63.658   6.6683   63.015   6.7306   79.047   4.2437   78.621   4.3076 0.000000 0.000000 
1 1 1    0   11   66 o   47.935   5.3206   25.383   4.7119   22.672   6.7344   27.983   6.5951   44.871   8.3110   51.000   6.6455 -0.000000 0.000000 
1 1 1    0   11   67 o   59.465   4.0707   37.104   4.7549   37.540   6.6412   36.645   6.8108   59.891   5.6373   59.039   5.8739 -0.000000 0.000000 
1 1 1    0   11   68 o   28.881   7.7428   11.884   4.9047   5.7654   6.8246   18.421   7.0537   19.584   11.207   38.178   10.687 0.000000 0.000000 
1 1 1    0   11   69 o  103.055   2.8442  108.024   5.8352  105.439   8.4035  110.432   8.1088  101.808   4.1420  104.302   3.8991 0.000000 0.000000 
1 1 1    0   11   70 o   37.435   7.5706   18.533   5.2498   26.070   7.5655   11.533   7.2907   48.000   8.6795   26.870   12.407 0.000000 0.000000 
1 1 1    0   11   71 o   16.101   7.2936   1.4581   5.2137   3.2922   6.9904  -0.8413   7.8268   17.201   10.616   15.001   10.004 -0.000000 0.000000 
1 1 1    0   11   72 o   17.359   7.5185   2.7775   5.2301  -1.7387   7.8213   6.4304   7.0340   14.453   9.7390   20.265   11.457 0.000000 0.000000 
1 1 1    0   11   73 o   24.781   8.7627   10.062   5.5826   13.170   7.6151   6.4518   8.2082   28.942   12.694   20.620   12.083 -0.000000 0.000000 
1 1 1    0   11   74 f   13.027   6.3907  -6.4021   5.3859 -12.3077   7.2089   1.0592   8.1030   9.8190   7.1566   16.236   10.590 -0.000000 0.000000 
1 1 1    0   11   75 o   18.074   7.8824   2.8129   5.7973   7.2678   8.0476  -1.9928   8.3584   21.359   12.189   14.790   9.9977 -0.000000 0.000000 
1 1 1    0   11   76 o   44.654   7.7937   24.816   6.0283   20.315   8.3039   29.831   8.7653   38.659   12.248   50.648   9.6415 -0.000000 0.000000 
1 1 1    0   11   77 o   87.793   3.7481   79.816   6.5290   77.970   9.2706   81.633   9.1965   86.726   5.3877   88.861   5.2120 -0.000000 0.000000 
1 1 1    0   11   78 o   29.602   8.8076   13.858   5.3763   11.629   8.0267   15.672   7.2404   26.205   12.918   32.999   11.976 -0.000000 0.000000 
1 1 1    0   11   79 o   43.957   7.4323   23.932   5.5692   23.927   7.2272   23.938   8.7382   45.148   9.0039   42.767   11.827 0.000000 0.000000 
1 1 1    0   11   80 o   13.316   9.1218  -2.3418   7.3306  -2.3418   7.3306  -2.3418   7.3306   13.316   9.1218   13.316   9.1218 0.000000 0.000000 
1 1 1    0   11   81 o   31.089   13.078   15.659   8.1394   15.659   8.1394   15.659   8.1394   31.089   13.078   31.089   13.078 -0.000000 0.000000 
1 1 1    0   11   82 f   30.638   15.934   18.905   12.545   18.905   12.545   18.905   12.545   30.638   15.934   30.638   15.934 -0.000000 0.000000 
1 1 1    0   12    0 o   23.893   5.8078   7.5140   2.5122   6.7264   3.7409   8.1610   3.3905   22.010   8.8031   25.775   7.5782 -0.000000 0.000000 
1 1 1    0   12    1 o  159.880   1.8556  254.686   5.9072  269.555   8.8330  242.656   7.9454  164.079   2.6933  155.680   2.5534 -0.000000 0.000000 
1 1 1    0   12    2 o  127.009   1.5793  161.301   4.0041  157.473   5.5055  165.600   5.8340  125.412   2.1965  128.605   2.2698 0.000000 0.000000 
1 1 1    0   12    3 o  200.313   2.2532  401.375   9.0150  391.085   12.461  412.675   13.058  197.623   3.1545  203.004   3.2181 -0.000000 0.000000 
1 1 1    0   12    4 o  204.051   2.2910  414.796   9.3060  394.629   12.498  439.888   13.941  198.518   3.1496  209.585   3.3277 0.000000 0.000000 
1 1 1    0   12    5 o   10.432   4.5457   0.8551   1.7970   0.4254   2.3967   1.4069   2.7158   9.4823   6.0093   11.381   6.8222 0.000000 0.000000 
1 1 1    0   12    6 o   59.292   1.7259   34.876   2.0199   32.129   2.6454   38.718   3.1282   56.527   2.3487   62.058   2.5295 0.000000 0.000000 
1 1 1    0   12    7 o  108.402   1.4931  117.772   3.2317  113.788   4.6075  121.630   4.5341  106.590   2.1633  110.214   2.0585 -0.000000 0.000000 
1 1 1    0   12    8 f  148.705   1.7765  220.991   5.2751  232.150   7.6582  210.916   7.2768  152.273   2.5161  145.137   2.5085 0.000000 0.000000 
1 1 1    0   12    9 o  252.013   2.7954  635.854   14.077  648.639   20.229  623.850   19.602  254.467   3.9770  249.559   3.9294 0.000000 0.000000 
1 1 1    0   12   10 o  287.261   3.1692  826.778   18.196  823.201   25.564  830.451   25.907  286.634   4.4618  287.889   4.5019 0.000000 0.000000 
1 1 1    0   12   11 o   32.915   3.3174   11.309   2.0102   11.051   2.5269   11.754   3.3175   32.513   3.9848   33.317   5.3050 0.000000 0.000000 
1 1 1    0   12   12 f  129.768   1.6703  168.660   4.3171  169.051   5.8715  168.201   6.3694  129.939   2.2608  129.597   2.4594 0.000000 0.000000 
1 1 1    0   12   13 o   95.160   1.6027   90.065   2.9954   94.334   4.7333   87.213   3.8686   97.014   2.4429   93.305   2.0754 -0.000000 0.000000 
1 1 1    0   12   14 o   92.205   2.0704   84.102   3.2902   87.750   6.6676   82.928   3.7828   93.429   3.5797   90.980   2.0813 -0.000000 0.000000 
1 1 1    0   12   15 o   18.805   5.8295   4.9492   2.2000   4.5806   2.7332   5.6275   3.7076   17.957   7.5814   19.653   8.8574 0.000000 0.000000 
1 1 1    0   12   16 o   69.319   1.8960   48.489   2.5233   49.040   3.1789   47.550   4.1488   69.904   2.2791   68.734   3.0307 0.000000 0.000000 
1 1 1    0   12   17 o  182.216   2.1213  332.365   7.7160  335.469   11.223  329.582   10.625  183.017   3.0681  181.415   2.9302 -0.000000 0.000000 
1 1 1    0   12   18 o  244.511   2.7325  599.004   13.354  600.082   18.771  597.899   19.001  244.737   3.8371  244.285   3.8914 0.000000 0.000000 
1 1 1    0   12   19 o  129.223   2.4626  167.838   6.3409  157.615   9.0485  177.701   8.8884  125.325   3.6167  133.120   3.3432 -0.000000 0.000000 
1 1 1    0   12   20 o   83.994   1.7967   69.774   2.9282   66.715   3.6917   74.962   4.8081   81.568   2.2668   86.419   2.7882 0.000000 0.000000 
1 1 1    0   12   21 o   53.745   2.5575   30.372   2.5300   32.570   3.1302   26.232   4.2966   56.851   2.7670   50.639   4.3021 0.000000 0.000000 
1 1 1    0   12   22 o  299.352   3.3157  898.416   19.840  896.293   28.134  900.515   27.983  298.997   4.7073  299.707   4.6709 -0.000000 0.000000 
1 1 1    0   12   23 o   29.761   5.4251   10.813   2.6834   9.2605   4.5220   11.657   3.3338   26.443   9.4058   33.080   5.4090 -0.000000 0.000000 
1 1 1    0   12   24 o   27.622   5.5060   9.9613   2.5856   7.3289   4.4876   11.269   3.1634   22.596   9.7347   32.649   5.1477 -0.000000 0.000000 
1 1 1    0   12   25 o   24.081   5.1864   8.5080   2.6486   2.7728   4.4905   11.568   3.2798   15.153   8.9115   33.009   5.3083 -0.000000 0.000000 
1 1 1    0   12   26 o   61.451   2.5063   38.322   2.9748   38.809   3.8063   37.558   4.7686   62.041   3.0838   60.860   3.9518 0.000000 0.000000 
1 1 1    0   12   27 o   39.516   4.1102   16.720   2.9347   15.982   4.7358   17.180   3.7393   38.426   6.7358   40.606   4.7122 -0.000000 0.000000 
1 1 1    0   12   28 o   74.493   2.2336   55.415   3.2649   53.476   4.2314   58.266   5.1323   72.923   2.9114   76.063   3.3882 0.000000 0.000000 
1 1 1    0   12   29 o  100.616   1.9306  101.377   3.8518  102.854   5.8174  100.223   5.1398  101.253   2.8778   99.979   2.5742 -0.000000 0.000000 
1 1 1    0   12   30 o   58.971   2.7820   35.220   3.2041   34.882   4.1831   35.701   4.9839   58.697   3.5911   59.246   4.2500 0.000000 0.000000 
1 1 1    0   12   31 o  184.166   2.2520  339.753   8.2804  341.299   12.004  338.349   11.437  184.559   3.2543  183.774   3.1138 -0.000000 0.000000 
1 1 1    0   12   32 o  148.216   2.0531  220.107   6.0592  219.848   8.2279  220.413   8.9564  148.133   2.7794  148.298   3.0225 0.000000 0.000000 
1 1 1    0   12   33 o   28.880   6.1076   11.499   3.3760   14.965   4.3475   6.2337   5.3583   37.324   6.3068   20.436   10.461 0.000000 0.000000 
1 1 1    0   12   34 o  230.241   2.6976  531.466   12.414  526.394   17.596  536.492   17.515  229.143   3.8419  231.340   3.7879 -0.000000 0.000000 
1 1 1    0   12   35 o   21.236   7.2502   6.5651   3.4739   7.5266   5.6244   5.9721   4.4170   22.444   10.849   20.028   9.6212 -0.000000 0.000000 
1 1 1    0   12   36 o   29.429   6.9372   10.967   3.5036   10.485   4.3190   11.894   5.9917   29.179   8.5316   29.680   10.941 0.000000 0.000000 
1 1 1    0   12   37 o  136.837   2.1403  186.056   5.7475  179.232   7.4004  196.429   9.1240  133.728   2.7696  139.946   3.2638 0.000000 0.000000 
1 1 1    0   12   38 o   41.169   5.1509   17.346   3.7449   22.702   6.3944   14.550   4.6201   46.188   7.3840   36.150   7.1835 -0.000000 0.000000 
1 1 1    0   12   39 o   23.589   7.8697   8.4033   4.1615   9.2945   4.7689   5.5579   8.5214   26.162   9.8042   21.016   12.313 0.000000 0.000000 
1 1 1    0   12   40 o  148.380   2.7048  217.502   7.1805  213.234   8.4130  228.950   13.780  145.861   2.8864  150.899   4.5751 0.000000 0.000000 
1 1 1    0   12   41 o  165.702   2.7573  274.826   8.3407  273.717   9.9414  277.462   15.328  165.262   3.0100  166.143   4.6207 0.000000 0.000000 
1 1 1    0   12   42 o   38.911   5.5142   15.723   3.7049   22.935   6.1678   11.652   4.6340   46.853   6.8338   30.968   8.6560 -0.000000 0.000000 
1 1 1    0   12   43 o   84.511   3.0706   71.572   4.5759   73.469   8.8550   70.881   5.3449   85.073   5.2456   83.950   3.1934 -0.000000 0.000000 
1 1 1    0   12   44 o  117.261   2.1986  135.529   5.0184  127.644   6.3406  148.749   8.2106  112.806   2.8143  121.716   3.3786 0.000000 0.000000 
1 1 1    0   12   45 o   68.941   2.9125   46.830   3.9123   41.640   4.9835   55.166   6.3160   64.094   3.9180   73.788   4.3105 0.000000 0.000000 
1 1 1    0   12   46 o  215.507   2.5857  465.319   11.115  474.497   16.311  457.363   15.187  217.472   3.7527  213.542   3.5582 -0.000000 0.000000 
1 1 1    0   12   47 o   29.991   6.7771   10.862   3.6775   7.4239   4.6719   16.463   5.9629   22.564   9.9427   37.418   9.2118 0.000000 0.000000 
1 1 1    0   12   48 o   15.398   6.5969   2.4909   3.6090   2.5520   5.7305   2.4507   4.6462   15.957   9.7301   14.840   8.9106 -0.000000 0.000000 
1 1 1    0   12   49 o   45.093   4.1106   20.675   3.6082   19.128   4.6037   23.140   5.8096   42.554   5.5601   47.632   6.0558 0.000000 0.000000 
1 1 1    0   12   50 o  107.907   2.1027  116.770   4.4977  115.629   5.9976  118.235   6.7988  107.330   2.7982  108.483   3.1394 0.000000 0.000000 
1 1 1    0   12   51 o   12.634   5.8336  -0.2850   3.5545   1.1162   4.6660  -2.2224   5.4867   13.400   8.4438   11.869   8.0513 0.000000 0.000000 
1 1 1    0   12   52 o   53.274   3.5404   29.225   3.5992   28.993   4.5680   29.605   5.8450   53.197   4.3501   53.352   5.5870 0.000000 0.000000 
1 1 1    0   12   53 o  112.422   2.1171  127.380   4.7289  121.922   6.9546  132.073   6.4494  110.141   3.1629  114.703   2.8151 -0.000000 0.000000 
1 1 1    0   12   54 o  105.803   2.1292  113.073   4.4621  117.708   6.0239  107.438   6.6418  108.262   2.7862  103.345   3.2203 0.000000 0.000000 
1 1 1    0   12   55 o   24.200   6.8121   8.6738   3.5054   10.857   4.5016   5.3106   5.5870   29.446   8.7927   18.954   10.407 0.000000 0.000000 
1 1 1    0   12   56 o   83.453   2.4319   70.041   4.0227   72.392   6.0470   68.175   5.3879   84.680   3.5844   82.227   3.2876 -0.000000 0.000000 
1 1 1    0   12   57 o   17.184   6.8212   4.1252   3.4713   3.3033   4.6279   5.1827   5.2490   15.753   9.1427   18.616   10.126 0.000000 0.000000 
1 1 1    0   12   58 o   54.214   3.5981   31.172   3.7299   26.195   5.6238   35.081   4.9838   49.885   5.7681   58.544   4.3029 -0.000000 0.000000 
1 1 1    0   12   59 o   22.856   7.4598   7.9963   3.7738   8.7421   5.0078   7.0161   5.7409   24.477   10.254   21.235   10.838 0.000000 0.000000 
1 1 1    0   12   60 o   49.075   4.0944   25.328   3.9104   28.218   5.7518   22.845   5.3323   51.823   5.6680   46.327   5.9103 -0.000000 0.000000 
1 1 1    0   12   61 o   81.618   2.7348   67.514   4.4352   68.965   6.4917   66.243   6.0737   82.417   3.9578   80.819   3.7752 -0.000000 0.000000 
1 1 1    0   12   62 o   12.930   6.0605  -0.7357   4.0103  -2.4044   5.9152   0.6838   5.4556   12.145   8.2836   13.714   8.8489 -0.000000 0.000000 
1 1 1    0   12   63 o   47.392   5.0581   24.704   4.4050   22.811   6.6583   26.178   5.8744   45.215   8.0882   49.568   6.0762 -0.000000 0.000000 
1 1 1    0   12   64 o   36.294   7.0402   16.022   4.4499   11.910   5.7896   21.958   6.9560   29.127   10.762   43.462   9.0801 0.000000 0.000000 
1 1 1    0   12   65 o   77.754   3.2324   61.667   4.9573   52.788   6.8034   71.718   7.2380   71.660   4.7906   83.848   4.3408 0.000000 0.000000 
1 1 1    0   12   66 o  118.083   2.5518  141.046   6.0078  140.393   8.3015  141.764   8.7054  117.825   3.5298  118.341   3.6860 0.000000 0.000000 
1 1 1    0   12   67 o   82.615   3.2134   69.929   5.2732   67.723   7.4695   72.121   7.4454   81.268   4.6270   83.961   4.4604 -0.000000 0.000000 
1 1 1    0   12   68 o   18.649   7.8713   4.7219   5.0758   4.2257   7.0114   5.2682   7.3576   18.053   10.892   19.244   11.367 0.000000 0.000000 
1 1 1    0   12   69 o   33.551   8.6721   15.988   5.3967   13.824   7.4320   18.402   7.8492   30.255   12.463   36.847   12.062 0.000000 0.000000 
1 1 1    0   12   70 o   37.748   7.9568   19.204   5.4112   14.169   7.7596   23.971   7.5499   30.336   12.770   45.159   9.4955 0.000000 0.000000 
1 1 1    0   12   71 o   59.364   4.8460   37.824   5.6141   40.330   8.2009   35.613   7.7018   61.286   6.8382   57.442   6.8683 -0.000000 0.000000 
1 1 1    0   12   72 o   80.815   3.7870   67.689   6.0661   67.939   8.5704   67.439   8.5872   80.975   5.3394   80.656   5.3719 -0.000000 0.000000 
1 1 1    0   12   73 o   37.734   7.6353   20.137   5.9523   8.7360   8.6189   30.532   8.2301   22.934   12.793   52.534   8.3391 -0.000000 0.000000 
1 1 1    0   12   74 o   26.180   7.8308   8.9699   5.7598   19.459   8.0613  -1.9704   8.2327   37.744   12.140   14.615   9.8952 0.000000 0.000000 
1 1 1    0   12   75 o   25.115   8.6981   8.8689   5.6746   17.113   8.9337   3.2931   7.3471   33.006   13.676   17.225   10.752 -0.000000 0.000000 
1 1 1    0   12   76 o   48.456   6.8929   27.547   5.6903   26.909   9.2998   27.929   7.1943   46.113   11.678   50.800   7.3260 -0.000000 0.000000 
1 1 1    0   12   77 o   26.524   9.5912   11.900   5.9106   13.980   11.504   11.154   6.8894   27.121   14.921   25.927   12.055 -0.000000 0.000000 
1 1 1    0   12   78 o   12.067   8.4109  -4.3151   6.9766  -4.3151   6.9766  -4.3151   6.9766   12.067   8.4109   12.067   8.4109 -0.000000 0.000000 
1 1 1    0   12   79 o   25.793   12.427   11.497   7.3738   11.497   7.3738   11.497   7.3738   25.793   12.427   25.793   12.427 0.000000 0.000000 
1 1 1    0   12   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   13    1 o  208.977   2.3340  434.898   9.7059  463.187   14.581  412.392   13.006  215.039   3.3923  202.915   3.2065 -0.000000 0.000000 
1 1 1    0   13    2 o   15.299   4.2320   2.8991   1.5645   0.5603   2.1381   5.5945   2.2953   9.2140   5.7703   21.384   6.1923 0.000000 0.000000 
1 1 1    0   13    3 o   45.563   1.8419   20.872   1.6613   18.719   2.2693   23.359   2.4388   43.008   2.6592   48.118   2.5493 0.000000 0.000000 
1 1 1    0   13    4 o  136.589   2.3188  186.807   6.3303  186.807   6.3303  186.807   6.3303  136.589   2.3188  136.589   2.3188 0.000000 0.000000 
1 1 1    0   13    5 o   93.890   1.3730   88.329   2.5743   84.972   3.6423   91.679   3.6388   92.102   1.9794   95.679   1.9033 -0.000000 0.000000 
1 1 1    0   13    6 o  271.536   2.9987  737.729   16.255  716.610   22.317  761.592   23.723  267.410   4.1752  275.662   4.3053 0.000000 0.000000 
1 1 1    0   13    7 o   72.582   1.4590   52.863   2.1072   53.281   2.8728   52.376   3.1004   72.902   1.9735   72.262   2.1494 0.000000 0.000000 
1 1 1    0   13    8 o   40.145   2.3693   17.090   1.7944   13.640   2.7705   19.583   2.3552   36.296   3.8957   43.994   2.6977 -0.000000 0.000000 
1 1 1    0   13    9 o  155.979   1.8215  243.596   5.6756  244.484   8.1697  242.767   7.8906  156.251   2.6159  155.707   2.5353 -0.000000 0.000000 
1 1 1    0   13   10 o   93.559   1.4480   88.075   2.6895   91.785   3.6536   83.687   3.9736   95.733   1.9099   91.385   2.1768 0.000000 0.000000 
1 1 1    0   13   11 o   37.916   2.5085   14.526   1.8066   15.663   3.0158   13.890   2.2562   38.964   3.9430   36.868   3.1021 -0.000000 0.000000 
1 1 1    0   13   12 o  218.507   2.4452  478.297   10.680  477.057   15.157  479.520   15.050  218.223   3.4749  218.790   3.4412 -0.000000 0.000000 
1 1 1    0   13   13 f   70.142   2.3751   50.530   3.2370   44.255   4.9480   55.225   4.2800   66.166   3.7646   74.118   2.8969 -0.000000 0.000000 
1 1 1    0   13   14 o  208.076   2.3418  433.690   9.7388  433.518   13.870  433.858   13.678  208.032   3.3354  208.119   3.2879 -0.000000 0.000000 
1 1 1    0   13   15 o   49.473   2.1884   24.736   2.0989   24.565   2.6941   25.000   3.3480   49.319   2.7493   49.628   3.4056 0.000000 0.000000 
1 1 1    0   13   16 o  117.485   1.6151  138.361   3.7778  136.889   5.5712  139.613   5.1401  116.897   2.3852  118.073   2.1783 -0.000000 0.000000 
1 1 1    0   13   17 o  109.585   1.5925  120.355   3.4752  121.026   4.7312  119.568   5.1212  109.925   2.1538  109.244   2.3463 0.000000 0.000000 
1 1 1    0   13   18 o   95.996   1.6036   91.831   3.0250   89.567   3.9168   95.176   4.7617   94.553   2.0735   97.439   2.4469 0.000000 0.000000 
1 1 1    0   13   19 o  268.870   2.9884  722.946   16.034  754.163   23.521  695.848   21.915  274.273   4.2903  263.467   4.1613 0.000000 0.000000 
1 1 1    0   13   20 o  141.918   2.1916  200.546   5.9360  197.431   7.3487  206.395   10.070  140.389   2.6193  143.447   3.5145 -0.000000 0.000000 
1 1 1    0   13   21 o  339.944   3.7495  1157.90   25.450  1123.16   34.990  1196.92   37.084  334.551   5.2323  345.338   5.3721 -0.000000 0.000000 
1 1 1    0   13   22 o  140.579   1.8322  198.192   5.1411  204.397   7.1690  191.622   7.3766  142.857   2.5109  138.301   2.6691 0.000000 0.000000 
1 1 1    0   13   23 o   49.215   2.7126   24.081   2.5996   21.237   3.3457   28.413   4.1295   45.605   3.7162   52.825   3.9526 0.000000 0.000000 
1 1 1    0   13   24 o  108.260   1.7707  116.201   3.7838  125.373   5.9051  109.812   4.9286  111.837   2.6433  104.683   2.3567 -0.000000 0.000000 
1 1 1    0   13   25 o   85.143   1.9276   72.963   3.2391   71.429   4.9313   74.128   4.2958   84.325   2.9317   85.960   2.5034 -0.000000 0.000000 
1 1 1    0   13   26 o   99.962   1.8459  100.339   3.6583  101.370   4.9025   99.044   5.4952  100.561   2.4408   99.363   2.7700 0.000000 0.000000 
1 1 1    0   13   27 o   92.427   1.9619   86.361   3.5911   78.886   5.2640   92.868   4.9115   88.623   2.9772   96.230   2.5559 -0.000000 0.000000 
1 1 1    0   13   28 o  346.355   3.8347  1204.54   26.548  1205.35   37.673  1203.73   37.418  346.467   5.4397  346.242   5.4064 -0.000000 0.000000 
1 1 1    0   13   29 o   55.040   4.6808   32.260   4.8353   26.799   7.3069   36.514   6.4494   50.502   7.5753   59.577   5.5004 -0.000000 0.000000 
1 1 1    0   13   30 o  166.509   2.1277  277.415   7.0696  284.795   10.340  270.937   9.6881  168.581   3.0689  164.438   2.9479 -0.000000 0.000000 
1 1 1    0   13   31 o   67.379   2.6437   46.470   3.4900   50.849   4.7232   41.204   5.1797   71.025   3.3408   63.733   4.0983 0.000000 0.000000 
1 1 1    0   13   32 o   56.595   3.0900   32.894   3.4152   34.350   4.5657   31.045   5.1459   58.151   3.9630   55.039   4.7421 0.000000 0.000000 
1 1 1    0   13   33 o  142.255   2.0436  203.034   5.8020  197.192   8.3313  208.536   8.0847  140.254   2.9730  144.256   2.8046 -0.000000 0.000000 
1 1 1    0   13   34 o   70.092   3.4615   48.672   4.5423   46.143   5.5200   53.978   7.9942   67.483   4.1217   72.701   5.5624 -0.000000 0.000000 
1 1 1    0   13   35 o   22.572   5.4542   3.1027   3.5558   15.276   5.5182  -5.5408   4.6499   36.143   8.8202   9.0004   6.4187 -0.000000 0.000000 
1 1 1    0   13   36 o  197.572   2.4353  390.749   9.5968  382.810   13.104  399.933   14.094  195.422   3.3549  199.723   3.5309 0.000000 0.000000 
1 1 1    0   13   37 o   85.636   2.4581   73.758   4.1196   73.514   5.3416   74.115   6.4715   85.513   3.1325   85.759   3.7890 0.000000 0.000000 
1 1 1    0   13   38 f  246.801   3.5036  615.639   16.320  600.300   27.960  623.566   20.099  244.264   5.7303  249.339   4.0329 -0.000000 0.000000 
1 1 1    0   13   39 o  144.396   2.6408  206.979   6.9805  203.510   8.3137  215.270   12.852  142.478   2.9203  146.315   4.4007 0.000000 0.000000 
1 1 1    0   13   40 o  112.754   2.2921  126.540   5.0537  133.087   8.0877  122.346   6.4730  115.089   3.5209  110.418   2.9357 -0.000000 0.000000 
1 1 1    0   13   41 o  200.378   3.0126  402.097   11.212  406.451   19.992  400.100   13.542  201.008   4.9798  199.748   3.3919 -0.000000 0.000000 
1 1 1    0   13   42 o  268.711   3.7541  734.363   19.219  699.327   32.077  753.983   24.004  263.394   6.0964  274.028   4.3824 -0.000000 0.000000 
1 1 1    0   13   43 o   74.539   2.8027   55.871   4.0482   57.584   6.5365   54.805   5.1559   75.380   4.3663   73.698   3.5151 -0.000000 0.000000 
1 1 1    0   13   44 o   99.165   2.4070   99.342   4.6068   97.120   7.4859  100.697   5.8446   98.192   3.8245  100.139   2.9238 -0.000000 0.000000 
1 1 1    0   13   45 o   48.578   4.1526   23.378   3.8097   30.822   6.4554   19.400   4.7191   54.331   6.0721   42.824   5.6662 -0.000000 0.000000 
1 1 1    0   13   46 o   14.467   6.4219   1.5518   3.6315   2.0240   4.4307   0.5852   6.3387   14.106   8.5799   14.828   9.5576 0.000000 0.000000 
1 1 1    0   13   47 o  134.552   2.1180  180.168   5.6058  173.408   7.2559  190.177   8.8293  131.479   2.7621  137.625   3.2116 0.000000 0.000000 
1 1 1    0   13   48 o   49.471   3.9652   25.781   3.6911   24.849   6.0110   26.345   4.6767   48.393   6.3863   50.548   4.7019 -0.000000 0.000000 
1 1 1    0   13   49 f  136.382   2.5749  191.704   6.4668  174.565   11.371  199.897   7.8621  131.600   4.3305  141.164   2.7872 -0.000000 0.000000 
1 1 1    0   13   50 o  128.972   2.9758  168.772   7.5734  176.100   10.130  159.484   11.404  132.265   3.8364  125.679   4.5500 0.000000 0.000000 
1 1 1    0   13   51 o   24.431   6.4380   7.4428   3.5156   13.976   5.4134   2.6773   4.6233   33.853   9.2623   15.010   8.9443 -0.000000 0.000000 
1 1 1    0   13   52 o   23.038   7.2820   7.3081   3.5941   5.1148   4.5740   10.848   5.8107   18.387   9.6044   27.690   10.948 0.000000 0.000000 
1 1 1    0   13   53 o   15.257   6.2719   2.0859   3.5380   5.4650   4.6494  -2.5625   5.4532   18.940   9.7337   11.574   7.9122 0.000000 0.000000 
1 1 1    0   13   54 o   70.957   2.6495   50.718   3.6971   48.976   4.8469   53.141   5.7171   69.557   3.5030   72.356   3.9759 0.000000 0.000000 
1 1 1    0   13   55 o   25.308   6.7011   9.3048   3.5033   5.6996   5.3739   11.969   4.6200   19.316   10.320   31.299   8.5507 -0.000000 0.000000 
1 1 1    0   13   56 o   45.915   3.9939   21.907   3.6175   22.222   5.5113   21.669   4.7950   46.515   5.8673   45.316   5.4204 -0.000000 0.000000 
1 1 1    0   13   57 o   22.060   7.3680   7.4764   3.6337   7.4446   4.8397   7.5174   5.5012   22.148   10.115   21.973   10.717 0.000000 0.000000 
1 1 1    0   13   58 o  143.924   2.1751  208.704   6.2440  204.457   9.0441  212.572   8.6311  142.490   3.1771  145.358   2.9717 -0.000000 0.000000 
1 1 1    0   13   59 o   52.907   3.7715   29.095   3.8949   27.713   5.1906   30.876   5.8924   51.525   5.1295   54.289   5.5303 0.000000 0.000000 
1 1 1    0   13   60 f   90.914   2.5887   84.110   4.6650   88.918   6.4036   78.673   6.8098   93.781   3.4241   88.047   3.8834 0.000000 0.000000 
1 1 1    0   13   61 f   52.121   4.1680   29.011   4.2039   31.048   5.7196   26.619   6.1998   54.463   5.3451   49.780   6.3968 0.000000 0.000000 
1 1 1    0   13   62 o   86.472   2.9554   75.957   5.0532   77.675   7.6223   74.611   6.7496   87.267   4.3908   85.676   3.9571 -0.000000 0.000000 
1 1 1    0   13   63 o   24.766   7.9609   8.9721   4.6653   4.7393   6.2963   14.125   6.9470   18.192   10.617   31.340   11.865 0.000000 0.000000 
1 1 1    0   13   64 o   25.687   8.0044   9.9179   4.8694   15.031   6.9384   4.9556   6.8355   32.745   11.652   18.628   10.977 -0.000000 0.000000 
1 1 1    0   13   65 o   30.918   8.7025   14.170   5.1917   15.156   7.4033   13.216   7.2826   32.371   12.246   29.465   12.368 0.000000 0.000000 
1 1 1    0   13   66 o   75.091   3.6538   58.513   5.3761   68.026   7.6377   49.172   7.5686   81.448   4.7218   68.733   5.5773 -0.000000 0.000000 
1 1 1    0   13   67 o   98.031   3.1259   97.913   6.0904  106.524   8.8028   90.006   8.4353  102.226   4.3223   93.835   4.5171 0.000000 0.000000 
1 1 1    0   13   68 o   17.576   7.7045   2.4973   5.4672   6.7526   7.9547  -1.3122   7.5266   20.795   12.024   14.357   9.6371 -0.000000 0.000000 
1 1 1    0   13   69 o   16.794   7.5669   2.1126   5.5282   4.1872   7.5563  -0.2766   8.1090   18.156   11.120   15.433   10.265 0.000000 0.000000 
1 1 1    0   13   70 o   36.088   8.3188   18.015   5.3899   15.435   7.9399   20.221   7.3402   31.973   12.832   40.204   10.590 -0.000000 0.000000 
1 1 1    0   13   71 o   14.032   6.7017  -1.9616   5.2659  -4.3281   7.3314   0.5603   7.5684   12.607   8.7612   15.457   10.144 0.000000 0.000000 
1 1 1    0   13   72 o   39.447   7.4727   21.723   5.4924   12.006   8.3475   29.142   7.2935   26.628   13.165   52.267   7.0739 -0.000000 0.000000 
1 1 1    0   13   73 o   25.181   8.6839   10.703   5.3594   7.8735   8.3022   12.724   7.0174   21.800   12.402   28.562   12.158 -0.000000 0.000000 
1 1 1    0   13   74 o   25.027   8.7436   8.8770   5.3484   4.7191   6.6438   16.533   9.0154   18.064   10.741   31.990   13.800 0.000000 0.000000 
1 1 1    0   13   75 o   78.855   4.5516   64.380   7.1285   64.380   7.1285   64.380   7.1285   78.855   4.5516   78.855   4.5516 -0.000000 0.000000 
1 1 1    0   13   76 o   12.789   8.7875  -2.6561   6.9158  -2.6561   6.9158  -2.6561   6.9158   12.789   8.7875   12.789   8.7875 0.000000 0.000000 
1 1 1    0   13   77 f   22.232   12.829   8.9685   9.0285   8.9685   9.0285   8.9685   9.0285   22.232   12.829   22.232   12.829 -0.000000 0.000000 
1 1 1    0   13   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   14    0 o  209.390   3.3084  439.575   13.839  441.017   19.619  438.147   19.525  209.732   4.6823  209.048   4.6752 0.000000 0.000000 
1 1 1    0   14    1 o  122.204   1.8503  144.630   4.0721  138.502   4.7651  161.219   7.8407  117.610   2.0272  126.798   3.0959 0.000000 0.000000 
1 1 1    0   14    2 o  150.878   1.7434  227.914   5.2564  225.785   7.3426  230.151   7.5282  150.156   2.4464  151.599   2.4844 0.000000 0.000000 
1 1 1    0   14    3 o  257.200   2.8483  663.016   14.642  668.620   20.872  657.586   20.546  258.269   4.0429  256.132   4.0131 -0.000000 0.000000 
1 1 1    0   14    4 o   51.343   1.9884   27.760   1.8605   29.837   2.2777   23.596   3.2250   54.491   2.0967   48.196   3.3793 0.000000 0.000000 
1 1 1    0   14    5 o  166.649   1.8982  278.036   6.3210  274.470   8.8029  281.832   9.0821  165.548   2.6602  167.751   2.7086 0.000000 0.000000 
1 1 1    0   14    6 o   35.622   2.7965   12.563   1.8856   10.962   2.3326   15.581   3.2030   32.478   3.6718   38.765   4.2189 -0.000000 0.000000 
1 1 1    0   14    7 o  209.147   2.3345  438.157   9.7584  443.147   13.923  433.340   13.681  210.316   3.3119  207.977   3.2909 0.000000 0.000000 
1 1 1    0   14    8 o  153.304   1.7759  234.431   5.4239  224.697   7.3220  246.268   8.0741  149.794   2.4455  156.814   2.5760 0.000000 0.000000 
1 1 1    0   14    9 o   70.147   1.4448   49.288   2.0076   49.863   3.0417   48.844   2.6723   70.498   2.1618   69.797   1.9176 -0.000000 0.000000 
1 1 1    0   14   10 o  212.477   2.3740  451.817   10.073  462.999   14.629  441.735   13.891  214.970   3.4044  209.983   3.3095 -0.000000 0.000000 
1 1 1    0   14   11 o   82.465   1.7378   67.652   2.7613   66.087   3.4593   70.400   4.5843   81.191   2.1336   83.739   2.7437 -0.000000 0.000000 
1 1 1    0   14   12 o   31.405   3.3232   11.007   1.7929   8.5578   2.7908   12.729   2.3396   27.631   5.7211   35.178   3.3831 -0.000000 0.000000 
1 1 1    0   14   13 f   69.372   1.8585   47.603   2.5181   52.036   4.0572   44.826   3.2115   71.941   2.8293   66.803   2.4106 0.000000 0.000000 
1 1 1    0   14   14 o   47.335   2.1307   23.016   1.9588   20.868   3.0013   24.610   2.5854   45.288   3.3501   49.382   2.6336 -0.000000 0.000000 
1 1 1    0   14   15 o  105.639   1.5208  110.694   3.1815  104.167   4.1801  119.680   4.9047  101.978   2.0514  109.300   2.2458 0.000000 0.000000 
1 1 1    0   14   16 o   56.579   1.9121   32.465   2.1225   30.917   3.2419   33.626   2.8079   55.343   2.9466   57.815   2.4377 -0.000000 0.000000 
1 1 1    0   14   17 o   23.036   5.0496   6.8344   2.0486   5.8225   3.1789   7.5532   2.6791   20.499   8.0962   25.572   6.0369 -0.000000 0.000000 
1 1 1    0   14   18 o   90.463   1.5895   82.265   2.8621   85.589   3.9411   78.557   4.1632   92.416   2.1348   88.510   2.3555 0.000000 0.000000 
1 1 1    0   14   19 o   38.447   3.0198   14.944   2.2400   18.355   3.5218   12.627   2.9028   42.168   4.2544   34.727   4.2869 -0.000000 0.000000 
1 1 1    0   14   20 f  121.814   1.6867  148.199   4.0803  144.762   5.4454  152.599   6.1614  120.218   2.2666  123.411   2.4986 0.000000 0.000000 
1 1 1    0   14   21 o   12.955   4.8757   0.7776   2.3690  -5.4591   3.7841   4.7974   3.0380   7.6978   5.5503   18.212   8.0178 -0.000000 0.000000 
1 1 1    0   14   22 o   22.220   5.8466   6.8275   2.4630   5.6985   3.8631   7.6006   3.1970   19.684   9.0341   24.756   7.4239 -0.000000 0.000000 
1 1 1    0   14   23 o   45.356   2.9307   20.975   2.5921   20.101   3.4096   22.172   3.9901   44.284   3.9074   46.428   4.3690 0.000000 0.000000 
1 1 1    0   14   24 o  108.120   2.1815  119.634   4.3644  111.038   7.6472  123.786   5.3151  105.099   3.6477  111.142   2.3936 -0.000000 0.000000 
1 1 1    0   14   25 o   58.065   2.4803   34.298   2.8430   36.379   3.9104   31.963   4.1407   60.008   3.2788   56.121   3.7224 0.000000 0.000000 
1 1 1    0   14   26 f  116.347   1.8170  135.730   4.2214  138.045   5.9143  133.326   6.0274  117.365   2.5222  115.329   2.6161 0.000000 0.000000 
1 1 1    0   14   27 o  197.673   2.3313  391.614   9.2100  390.512   13.102  392.691   12.949  197.395   3.3209  197.952   3.2727 -0.000000 0.000000 
1 1 1    0   14   28 o   40.715   4.4323   18.596   3.0494   12.698   4.4309   23.903   4.2032   33.197   7.6799   48.232   4.4272 -0.000000 0.000000 
1 1 1    0   14   29 o  103.648   2.3803  104.735   4.5802   99.612   5.4822  116.577   8.3345   99.642   2.7556  107.655   3.8820 0.000000 0.000000 
1 1 1    0   14   30 o   56.331   3.0889   32.400   3.4354   31.871   4.9407   32.894   4.7800   55.848   4.4796   56.814   4.2542 -0.000000 0.000000 
1 1 1    0   14   31 o   53.483   3.2598   29.395   3.4258   27.996   4.9614   30.670   4.7362   52.172   4.8323   54.794   4.3764 -0.000000 0.000000 
1 1 1    0   14   32 o  144.031   2.0233  207.969   5.8208  206.239   8.3328  209.619   8.1344  143.440   2.9073  144.622   2.8147 -0.000000 0.000000 
1 1 1    0   14   33 o  112.263   2.0561  126.464   4.6083  123.294   6.5254  129.618   6.5090  110.851   2.9479  113.674   2.8670 -0.000000 0.000000 
1 1 1    0   14   34 o   27.859   6.7757   10.167   3.4939   7.7657   4.7933   12.890   5.1033   23.155   10.070   32.563   9.0679 0.000000 0.000000 
1 1 1    0   14   35 o   73.224   2.6414   54.182   3.8414   54.683   5.3083   53.632   5.5659   73.604   3.6247   72.845   3.8430 0.000000 0.000000 
1 1 1    0   14   36 o   86.876   2.3895   75.092   4.1140   67.193   5.4828   85.269   6.2236   81.686   3.3684   92.066   3.3900 0.000000 0.000000 
1 1 1    0   14   37 o  144.157   2.5655  208.222   6.9161  207.372   8.4092  209.998   12.158  143.808   2.9265  144.507   4.2147 0.000000 0.000000 
1 1 1    0   14   38 o  203.622   3.0126  419.931   11.628  405.583   19.692  427.612   14.408  200.773   4.9105  206.471   3.4914 -0.000000 0.000000 
1 1 1    0   14   39 o  179.837   2.8120  327.118   9.5490  331.949   11.774  317.834   16.322  181.928   3.2383  177.747   4.5982 0.000000 0.000000 
1 1 1    0   14   40 o   30.680   7.2053   12.087   3.8461   11.700   4.8727   12.727   6.2641   30.645   9.1457   30.716   11.136 0.000000 0.000000 
1 1 1    0   14   41 o   53.858   3.8608   28.522   3.9685   22.602   4.9962   38.642   6.5321   46.444   5.5089   61.272   5.4106 0.000000 0.000000 
1 1 1    0   14   42 o   12.320   5.7547  -1.2310   3.7195   1.5085   4.6839  -5.9071   6.1196   13.807   8.6051   10.834   7.6432 0.000000 0.000000 
1 1 1    0   14   43 o   49.696   4.1606   26.229   3.8338   23.552   6.2708   27.827   4.8448   47.416   6.8430   51.976   4.7344 -0.000000 0.000000 
1 1 1    0   14   44 o   18.216   6.8862   2.0828   3.8119   9.7472   6.3596  -2.2149   4.7622   25.549   11.599   10.883   7.4263 -0.000000 0.000000 
1 1 1    0   14   45 o   68.099   3.0190   46.292   3.9266   50.200   6.6117   44.162   4.8805   70.173   4.7554   66.026   3.7206 -0.000000 0.000000 
1 1 1    0   14   46 o  156.140   2.6447  247.457   7.7028  251.668   9.3955  238.826   13.453  158.354   2.9689  153.926   4.3777 0.000000 0.000000 
1 1 1    0   14   47 o   78.694   2.6752   62.731   4.0917   63.089   5.2620   62.184   6.5074   79.079   3.3399   78.310   4.1800 0.000000 0.000000 
1 1 1    0   14   48 o   92.464   2.4245   86.873   4.3711   82.606   6.8481   89.807   5.6783   90.441   3.8004   94.486   3.0116 -0.000000 0.000000 
1 1 1    0   14   49 o   39.834   5.2407   17.236   3.7076   15.793   4.7640   19.453   5.9044   37.827   6.9646   41.841   7.8330 0.000000 0.000000 
1 1 1    0   14   50 o   16.917   6.8540   3.9134   3.5667   4.4621   5.5609   3.5299   4.6490   17.786   10.139   16.048   9.2258 -0.000000 0.000000 
1 1 1    0   14   51 o  119.299   2.1081  143.486   5.0029  147.923   6.8434  138.391   7.3324  121.323   2.8237  117.275   3.1311 0.000000 0.000000 
1 1 1    0   14   52 o  102.188   2.2092  105.068   4.4479  105.843   6.8714  104.509   5.8354  102.455   3.3613  101.921   2.8677 -0.000000 0.000000 
1 1 1    0   14   53 o   15.064   6.4364   2.4435   3.5780   3.8647   4.7433   0.5670   5.4502   16.472   9.3732   13.657   8.8234 0.000000 0.000000 
1 1 1    0   14   54 o   44.745   4.8652   21.933   3.6573   31.781   5.4515   13.874   4.9318   55.351   5.0015   34.140   8.3465 -0.000000 0.000000 
1 1 1    0   14   55 o   9.9602   4.9834  -5.0322   3.6860  -4.9352   5.6865  -5.1025   4.8405   10.570   7.4310   9.3509   6.6421 -0.000000 0.000000 
1 1 1    0   14   56 o   42.530   4.7541   19.517   3.7777   19.114   5.5759   19.859   5.1361   41.552   7.3507   43.507   6.0310 -0.000000 0.000000 
1 1 1    0   14   57 o   14.761   6.4607   1.4233   3.8243   4.4029   5.5914  -1.1958   5.2422   17.493   10.096   12.029   8.0648 -0.000000 0.000000 
1 1 1    0   14   58 o   37.024   6.1715   16.324   3.9621   15.424   5.6198   17.213   5.5868   35.569   9.1564   38.480   8.2771 -0.000000 0.000000 
1 1 1    0   14   59 o   14.064   6.4106   0.7100   4.0326   1.8891   5.9595  -0.2859   5.4770   15.188   9.5593   12.940   8.5443 -0.000000 0.000000 
1 1 1    0   14   60 o   70.896   3.3030   51.771   4.6327   54.186   6.4737   49.236   6.6326   72.690   4.4883   69.102   4.8472 0.000000 0.000000 
1 1 1    0   14   61 o   86.316   2.8331   75.777   4.8609   74.317   6.6674   77.433   7.1020   85.458   3.9186   87.175   4.0927 0.000000 0.000000 
1 1 1    0   14   62 o  107.147   2.6488  116.441   5.6563  112.715   8.0690  120.040   7.9311  105.420   3.8382  108.875   3.6513 -0.000000 0.000000 
1 1 1    0   14   63 o   19.869   7.8558   5.2020   5.0756   9.7689   7.1063   0.4461   7.2519   24.498   12.141   15.240   9.9719 -0.000000 0.000000 
1 1 1    0   14   64 o  109.285   2.9100  121.603   6.3240  119.364   9.2317  123.583   8.6808  108.258   4.2783  110.311   3.9457 -0.000000 0.000000 
1 1 1    0   14   65 o  105.789   3.0026  114.102   6.3286  112.100   9.0084  116.052   8.8928  104.837   4.3122  106.741   4.1795 0.000000 0.000000 
1 1 1    0   14   66 f   37.025   8.6578   18.996   5.7071   20.135   7.9329   17.774   8.2166   39.019   11.689   35.031   12.775 0.000000 0.000000 
1 1 1    0   14   67 o   45.603   7.4557   25.232   5.9037   27.593   8.4029   22.930   8.2964   48.573   9.7409   42.632   11.290 0.000000 0.000000 
1 1 1    0   14   68 o   53.598   6.0880   33.030   5.6538   24.477   8.0386   41.403   7.9534   44.923   10.288   62.272   6.5130 -0.000000 0.000000 
1 1 1    0   14   69 f   20.984   8.3384   6.8789   5.5426   3.0695   8.4280   9.7822   7.3575   17.822   11.282   24.146   12.281 -0.000000 0.000000 
1 1 1    0   14   70 o   38.966   7.8040   19.367   5.2302   22.653   8.0253   16.941   6.8958   42.347   10.987   35.586   11.086 -0.000000 0.000000 
1 1 1    0   14   71 o   27.745   9.0078   11.772   5.3700   16.630   8.8525   8.9438   6.7547   32.360   13.642   23.131   11.767 -0.000000 0.000000 
1 1 1    0   14   72 o   79.487   5.3283   70.558   6.4025   72.049   7.1110   64.174   14.714   83.652   4.2740   75.322   9.7619 0.000000 0.000000 
1 1 1    0   14   73 o   12.105   8.4091  -3.5807   6.6950  -3.5807   6.6950  -3.5807   6.6950   12.105   8.4091   12.105   8.4091 -0.000000 0.000000 
1 1 1    0   14   74 o   28.788   12.000   13.177   6.8658   13.177   6.8658   13.177   6.8658   28.788   12.000   28.788   12.000 -0.000000 0.000000 
1 1 1    0   14   75 o   45.977   12.208   28.140   9.6758   28.140   9.6758   28.140   9.6758   45.977   12.208   45.977   12.208 -0.000000 0.000000 
1 1 1    0   15    1 o   46.981   1.5787   22.119   1.4650   21.360   1.9407   23.126   2.2335   46.059   2.1164   47.903   2.3432 0.000000 0.000000 
1 1 1    0   15    2 o   64.361   1.3073   41.476   1.6756   42.451   2.4695   40.645   2.2811   65.057   1.9015   63.666   1.7947 -0.000000 0.000000 
1 1 1    0   15    3 o  193.863   2.1725  376.523   8.4188  376.015   11.891  377.033   11.921  193.732   3.0705  193.995   3.0744 0.000000 0.000000 
1 1 1    0   15    4 o   71.874   1.2880   51.819   1.8473   49.998   2.6309   53.590   2.5945   70.621   1.8656   73.127   1.7763 -0.000000 0.000000 
1 1 1    0   15    5 o  119.380   1.4649  142.179   3.4859  135.752   4.7252  149.854   5.1635  116.432   2.0305  122.328   2.1119 0.000000 0.000000 
1 1 1    0   15    6 o   54.395   1.5097   29.609   1.6333   27.499   2.2258   32.070   2.4041   52.295   2.1358   56.495   2.1344 0.000000 0.000000 
1 1 1    0   15    7 o  160.070   1.8332  256.520   5.8631  253.007   8.1568  260.275   8.4334  158.938   2.5675  161.202   2.6173 0.000000 0.000000 
1 1 1    0   15    8 o  116.136   2.1006  135.266   4.8716  132.659   6.8531  137.930   6.9265  115.001   2.9841  117.271   2.9574 -0.000000 0.000000 
1 1 1    0   15    9 o  113.190   1.4528  128.318   3.2859  128.664   4.6131  127.961   4.6816  113.347   2.0364  113.033   2.0724 0.000000 0.000000 
1 1 1    0   15   10 o  103.691   1.7348  108.192   3.3747  106.567   5.8635  108.996   4.1267  103.062   2.8495  104.320   1.9795 -0.000000 0.000000 
1 1 1    0   15   11 o  120.431   1.5306  145.254   3.6837  142.701   5.1922  147.842   5.2270  119.363   2.1766  121.498   2.1526 -0.000000 0.000000 
1 1 1    0   15   12 o   90.145   1.7451   80.640   2.9142   83.812   5.2510   79.228   3.5032   91.366   2.8799   88.923   1.9719 -0.000000 0.000000 
1 1 1    0   15   13 o   87.450   1.4520   76.651   2.5348   76.396   3.6495   76.888   3.5232   87.306   2.0927   87.594   2.0135 -0.000000 0.000000 
1 1 1    0   15   14 o  100.612   2.0912  101.366   4.1915  105.099   6.1665   98.159   5.7147  102.327   3.0189   98.897   2.8947 -0.000000 0.000000 
1 1 1    0   15   15 o   36.587   4.4846   15.030   2.7911   10.590   3.9651   19.392   3.9297   29.925   7.6775   43.250   4.6371 -0.000000 0.000000 
1 1 1    0   15   16 o  154.921   1.8395  240.388   5.6951  239.130   7.9791  241.693   8.1313  154.510   2.5837  155.333   2.6190 0.000000 0.000000 
1 1 1    0   15   17 o  133.177   2.0788  179.781   5.2311  184.101   6.4704  171.629   8.8884  135.573   2.3880  130.781   3.4033 0.000000 0.000000 
1 1 1    0   15   18 o   97.434   2.2346   95.362   4.3406   90.219   6.1024  100.628   6.1752   94.757   3.2283  100.111   3.0907 -0.000000 0.000000 
1 1 1    0   15   19 o  193.928   2.2240  376.826   8.6206  372.753   12.126  380.989   12.258  192.868   3.1454  194.989   3.1451 -0.000000 0.000000 
1 1 1    0   15   20 o  239.290   2.6823  574.120   12.829  573.505   18.162  574.732   18.126  239.161   3.7991  239.419   3.7875 -0.000000 0.000000 
1 1 1    0   15   21 o   65.735   2.4916   44.354   3.1462   40.718   5.0254   46.697   4.0347   63.369   3.9980   68.101   2.9745 0.000000 0.000000 
1 1 1    0   15   22 o  252.269   2.8248  638.203   14.244  642.249   20.239  634.232   20.049  253.061   4.0012  251.477   3.9885 0.000000 0.000000 
1 1 1    0   15   23 o   45.105   3.6979   21.335   3.0726   19.839   5.2303   22.124   3.7969   43.775   6.1210   46.435   4.1511 0.000000 0.000000 
1 1 1    0   15   24 o  251.365   2.8267  632.548   14.184  612.833   19.460  654.889   20.716  247.202   3.9384  255.528   4.0558 0.000000 0.000000 
1 1 1    0   15   25 o  210.122   2.4253  442.301   10.181  433.822   14.131  451.455   14.682  208.032   3.3983  212.212   3.4612 0.000000 0.000000 
1 1 1    0   15   26 o  152.044   1.9632  231.138   5.9567  222.240   8.1588  241.295   8.7168  148.919   2.7414  155.169   2.8109 0.000000 0.000000 
1 1 1    0   15   27 o  131.258   2.3285  173.420   5.7780  174.521   7.1196  171.295   9.8893  131.948   2.7004  130.568   3.7941 -0.000000 0.000000 
1 1 1    0   15   28 o  204.408   2.9519  418.582   11.336  416.745   13.836  422.332   19.772  203.868   3.3955  204.949   4.8296 -0.000000 0.000000 
1 1 1    0   15   29 o  145.568   2.0082  212.320   5.8399  217.062   8.3796  207.841   8.1431  147.148   2.8497  143.988   2.8301 -0.000000 0.000000 
1 1 1    0   15   30 o   39.705   4.4495   16.726   3.2892   18.554   4.6618   14.913   4.6414   42.714   5.4129   36.695   7.0634 -0.000000 0.000000 
1 1 1    0   15   31 o  246.123   2.8251  607.939   13.898  605.872   19.564  610.046   19.746  245.702   3.9835  246.543   4.0070 -0.000000 0.000000 
1 1 1    0   15   32 o   24.847   7.1138   8.6810   3.4571   7.7642   4.8035   9.6661   4.9792   23.115   10.082   26.579   10.039 -0.000000 0.000000 
1 1 1    0   15   33 o  138.445   2.0625  191.972   5.7012  183.839   7.8985  200.818   8.2375  135.383   2.9201  141.507   2.9134 0.000000 0.000000 
1 1 1    0   15   34 o  149.822   2.1084  224.725   6.3054  216.415   8.6783  234.017   9.1770  146.894   2.9566  152.751   3.0065 0.000000 0.000000 
1 1 1    0   15   35 o   71.689   3.2359   50.489   4.3727   46.954   5.3255   57.801   7.6606   68.074   3.9390   75.303   5.1349 0.000000 0.000000 
1 1 1    0   15   36 o   66.360   3.4370   42.829   4.3185   38.174   5.2726   52.316   7.5271   61.198   4.3521   71.521   5.3208 0.000000 0.000000 
1 1 1    0   15   37 o  219.214   3.1965  484.451   13.197  486.364   16.184  480.654   22.802  220.089   3.6790  218.339   5.2282 0.000000 0.000000 
1 1 1    0   15   38 o  199.787   2.9949  404.184   11.337  392.771   19.245  410.249   14.029  197.421   4.8807  202.154   3.4722 -0.000000 0.000000 
1 1 1    0   15   39 o  204.325   3.0593  418.713   11.651  416.428   14.114  423.600   20.639  203.670   3.4672  204.979   5.0413 0.000000 0.000000 
1 1 1    0   15   40 o   42.938   5.5680   19.164   4.0232   30.820   6.6513   12.439   5.0523   54.186   6.2810   31.690   9.1956 -0.000000 0.000000 
1 1 1    0   15   41 o   27.027   7.1665   8.7044   3.8631   4.7928   4.7553   16.296   6.6248   17.954   9.6745   36.100   10.576 0.000000 0.000000 
1 1 1    0   15   42 o  142.217   2.2412  201.375   6.2365  194.550   7.9851  212.049   9.9863  139.211   2.8707  145.224   3.4425 0.000000 0.000000 
1 1 1    0   15   43 o   97.734   2.3819   95.488   4.5813   92.046   5.9612  100.456   7.1605   95.639   3.1238   99.828   3.5966 0.000000 0.000000 
1 1 1    0   15   44 o   19.400   7.3221   5.5713   3.7412   6.3068   6.0352   5.1123   4.7678   20.394   10.925   18.405   9.7518 -0.000000 0.000000 
1 1 1    0   15   45 o  106.400   2.3062  112.994   4.8045  109.159   6.1728  118.889   7.6521  104.184   2.9678  108.616   3.5308 0.000000 0.000000 
1 1 1    0   15   46 o  122.054   2.1686  149.188   5.2278  153.968   8.0676  145.729   6.8638  123.689   3.2663  120.419   2.8535 -0.000000 0.000000 
1 1 1    0   15   47 o   73.633   2.8289   53.931   4.0549   60.564   6.5633   49.836   5.1567   77.167   4.2803   70.098   3.7000 -0.000000 0.000000 
1 1 1    0   15   48 o  116.270   2.1718  135.445   5.0093  130.972   6.6647  141.252   7.5946  114.104   2.9247  118.436   3.2114 0.000000 0.000000 
1 1 1    0   15   49 o   60.742   3.3592   38.190   3.9340   39.002   5.0818   36.976   6.2146   61.773   4.1514   59.711   5.2823 0.000000 0.000000 
1 1 1    0   15   50 f   14.982   6.4481   1.9616   3.6188  -0.0536   4.8795   4.4246   5.3946   12.460   8.1641   17.503   9.9829 0.000000 0.000000 
1 1 1    0   15   51 o   37.989   5.4776   16.385   3.6739   15.409   4.9710   17.560   5.4540   36.632   7.7081   39.346   7.7847 0.000000 0.000000 
1 1 1    0   15   52 o   15.568   6.6419   2.8078   3.7575   1.1593   5.8014   3.9991   4.9316   14.455   9.2501   16.682   9.5340 -0.000000 0.000000 
1 1 1    0   15   53 o   62.129   3.1678   39.872   3.8700   37.457   5.6804   41.964   5.2869   60.223   4.7749   64.035   4.1642 -0.000000 0.000000 
1 1 1    0   15   54 o   14.967   6.3367   0.8876   3.7802  -4.0166   5.2980   5.9735   5.3953   10.463   7.3030   19.471   10.358 0.000000 0.000000 
1 1 1    0   15   55 o   24.486   7.6360   9.1014   3.9045   8.4190   5.3946   9.8521   5.6583   23.348   10.678   25.624   10.919 0.000000 0.000000 
1 1 1    0   15   56 o   10.889   5.3768  -4.2285   4.0386  -4.4508   5.5417  -3.9767   5.8979   10.547   7.3919   11.232   7.8101 -0.000000 0.000000 
1 1 1    0   15   57 f   62.431   3.5527   40.465   4.3645   40.137   6.4235   40.746   5.9485   62.089   5.2449   62.772   4.7935 0.000000 0.000000 
1 1 1    0   15   58 o   27.782   7.2572   11.393   4.2379   15.437   5.7228   6.4822   6.3061   35.355   9.3899   20.209   11.068 -0.000000 0.000000 
1 1 1    0   15   59 o   27.026   7.8089   10.505   4.4850   6.5174   6.0406   15.404   6.6952   20.246   10.905   33.805   11.180 -0.000000 0.000000 
1 1 1    0   15   60 o   17.887   7.4676   4.3021   4.6162   6.0795   6.2439   2.1595   6.8554   19.661   10.920   16.112   10.188 -0.000000 0.000000 
1 1 1    0   15   61 o   97.888   2.8747   98.255   5.5609   89.415   8.1399  105.991   7.6149   93.574   4.3699  102.201   3.7364 0.000000 0.000000 
1 1 1    0   15   62 o   14.324   6.7469  -0.6643   5.0059   0.3007   7.3566  -1.4965   6.8314   15.123   9.9540   13.526   9.1106 0.000000 0.000000 
1 1 1    0   15   63 o   29.492   8.7395   13.114   5.3385   17.378   7.9883   9.6732   7.1764   34.832   12.552   24.152   12.163 0.000000 0.000000 
1 1 1    0   15   64 o   27.698   8.5414   11.975   5.3445   16.341   7.5140   7.5047   7.6032   33.905   12.154   21.491   12.004 -0.000000 0.000000 
1 1 1    0   15   65 o   22.397   8.5544   8.0815   5.4160   11.005   7.8452   5.4197   7.4861   25.565   12.743   19.229   11.416 0.000000 0.000000 
1 1 1    0   15   66 o   36.483   8.4145   18.139   5.4459   15.875   7.3811   20.842   8.0679   33.193   12.109   39.773   11.687 0.000000 0.000000 
1 1 1    0   15   67 o   23.269   8.6947   8.7455   5.3648   6.4321   7.0293   11.973   8.3027   20.030   11.406   26.507   13.126 0.000000 0.000000 
1 1 1    0   15   68 o   74.675   5.0513   57.023   6.3341   65.529   13.172   54.465   7.2242   76.911   8.7582   72.439   5.0356 -0.000000 0.000000 
1 1 1    0   15   69 f   25.843   12.125   11.310   6.9765   11.310   6.9765   11.310   6.9765   25.843   12.125   25.843   12.125 0.000000 0.000000 
1 1 1    0   15   70 o  118.120   3.6375  142.039   8.5753  142.039   8.5753  142.039   8.5753  118.120   3.6375  118.120   3.6375 0.000000 0.000000 
1 1 1    0   15   71 o   41.812   9.5429   21.516   6.9423   21.516   6.9423   21.516   6.9423   41.812   9.5429   41.812   9.5429 0.000000 0.000000 
1 1 1    0   15   72 o   25.454   13.370   12.018   8.9017   12.018   8.9017   12.018   8.9017   25.454   13.370   25.454   13.370 -0.000000 0.000000 
1 1 1    0   16    0 f   76.891   1.7861   59.424   2.7341   54.965   3.8670   63.880   3.8663   73.983   2.6206   79.799   2.4275 -0.000000 0.000000 
1 1 1    0   16    1 o  210.308   2.9025  440.599   11.372  452.628   20.252  435.060   13.743  212.266   4.7759  208.351   3.2999 0.000000 0.000000 
1 1 1    0   16    2 o  164.591   1.8774  270.962   6.1692  279.389   8.9908  263.464   8.4806  167.003   2.6934  162.178   2.6161 -0.000000 0.000000 
1 1 1    0   16    3 o  155.393   1.7866  241.663   5.5460  235.974   7.6879  247.836   8.0085  153.489   2.5059  157.298   2.5471 -0.000000 0.000000 
1 1 1    0   16    4 o  169.673   1.9310  288.121   6.5446  281.254   9.0547  295.633   9.4702  167.559   2.7035  171.786   2.7580 -0.000000 0.000000 
1 1 1    0   16    5 o  198.504   2.2282  394.822   8.8403  397.858   12.595  391.874   12.411  199.256   3.1624  197.753   3.1397 0.000000 0.000000 
1 1 1    0   16    6 o  118.118   1.4658  139.523   3.4557  136.000   4.7440  143.507   5.0440  116.534   2.0369  119.703   2.1083 0.000000 0.000000 
1 1 1    0   16    7 o   86.713   1.3186   74.838   2.2753   80.830   3.4094   70.027   3.0553   89.824   1.8997   83.603   1.8292 -0.000000 0.000000 
1 1 1    0   16    8 o   31.625   2.8221   10.559   1.5739   6.9493   2.1410   14.803   2.3216   25.169   4.7246   38.080   3.0879 0.000000 0.000000 
1 1 1    0   16    9 o   61.784   1.4888   38.089   1.8270   33.562   2.4854   43.412   2.6950   57.794   2.1568   65.773   2.0531 0.000000 0.000000 
1 1 1    0   16   10 o  156.853   1.8197  246.286   5.7029  240.995   7.9282  251.959   8.2093  155.109   2.5573  158.597   2.5896 -0.000000 0.000000 
1 1 1    0   16   11 o  167.779   1.9332  282.009   6.4831  282.374   9.1701  281.645   9.1669  167.888   2.7326  167.671   2.7352 -0.000000 0.000000 
1 1 1    0   16   12 o  245.977   2.7338  605.149   13.414  630.924   19.744  583.049   18.282  250.819   3.9380  241.134   3.7930 0.000000 0.000000 
1 1 1    0   16   13 o   66.041   2.0211   45.587   2.4948   49.545   3.1244   38.623   4.1439   70.258   2.2285   61.824   3.3725 -0.000000 0.000000 
1 1 1    0   16   14 o  154.483   1.8221  239.060   5.6259  241.249   8.0049  236.924   7.9085  155.182   2.5808  153.784   2.5729 0.000000 0.000000 
1 1 1    0   16   15 o  140.243   1.7096  197.025   4.7914  196.753   6.7210  197.307   6.8324  140.146   2.3994  140.339   2.4359 0.000000 0.000000 
1 1 1    0   16   16 o  160.675   1.8962  258.154   6.0809  267.971   8.8931  249.534   8.3336  163.536   2.7207  157.814   2.6420 -0.000000 0.000000 
1 1 1    0   16   17 o  228.877   2.5677  525.278   11.746  520.353   16.471  530.374   16.755  227.788   3.6174  229.967   3.6450 0.000000 0.000000 
1 1 1    0   16   18 f  186.731   2.1565  349.446   8.0482  346.007   11.290  352.999   11.476  185.798   3.0401  187.664   3.0593 0.000000 0.000000 
1 1 1    0   16   19 o  168.734   2.8412  285.879   9.5741  289.740   13.706  282.200   13.379  169.844   4.0400  167.623   3.9959 0.000000 0.000000 
1 1 1    0   16   20 o  103.289   2.0518  107.194   4.0067  106.768   6.8665  107.414   4.9337  103.070   3.3387  103.509   2.3860 0.000000 0.000000 
1 1 1    0   16   21 o   58.096   2.2371   34.067   2.5788   31.475   3.5834   36.850   3.7141   55.773   3.2352   60.419   3.0907 -0.000000 0.000000 
1 1 1    0   16   22 o  105.570   1.7332  111.697   3.6541  109.344   5.1003  114.179   5.2379  104.427   2.4450  106.713   2.4571 0.000000 0.000000 
1 1 1    0   16   23 o  153.779   2.7501  236.700   8.4241  249.436   12.472  226.014   11.424  157.563   3.9633  149.995   3.8136 0.000000 0.000000 
1 1 1    0   16   24 o  109.839   2.2025  123.464   4.6207  129.838   5.8380  112.773   7.5605  113.790   2.5682  105.888   3.5790 -0.000000 0.000000 
1 1 1    0   16   25 o  194.812   2.2992  380.601   8.9527  380.514   12.659  380.688   12.663  194.790   3.2515  194.834   3.2517 -0.000000 0.000000 
1 1 1    0   16   26 o  233.082   2.6636  545.004   12.406  536.523   17.298  553.987   17.803  231.220   3.7427  234.945   3.7909 0.000000 0.000000 
1 1 1    0   16   27 o   23.804   6.1319   7.6228   2.9782   4.4403   4.1217   11.099   4.3079   17.278   9.0913   30.329   8.2310 0.000000 0.000000 
1 1 1    0   16   28 o  127.277   2.3486  163.624   5.6574  165.630   6.9913  159.818   9.6291  128.508   2.7229  126.047   3.8274 -0.000000 0.000000 
1 1 1    0   16   29 o   58.188   2.8648   34.528   3.2661   28.637   4.5367   40.866   4.7059   52.874   4.3471   63.501   3.7322 0.000000 0.000000 
1 1 1    0   16   30 f   61.435   2.7395   38.514   3.3197   34.819   4.7634   42.004   4.6290   58.461   4.1151   64.408   3.6174 -0.000000 0.000000 
1 1 1    0   16   31 o   54.259   3.0968   30.146   3.3027   33.799   4.7456   26.715   4.5994   57.568   4.1654   50.950   4.5837 -0.000000 0.000000 
1 1 1    0   16   32 o  108.107   1.9975  117.268   4.3097  115.322   5.9710  119.384   6.2265  107.175   2.7898  109.039   2.8595 0.000000 0.000000 
1 1 1    0   16   33 o  103.464   2.4534  106.136   4.7762  103.065   5.8145  112.506   8.3746  101.293   2.8753  105.635   3.9762 0.000000 0.000000 
1 1 1    0   16   34 o   81.955   2.7936   66.995   4.3328   65.025   5.3224   70.867   7.4604   80.313   3.3259   83.598   4.4894 0.000000 0.000000 
1 1 1    0   16   35 f  105.980   2.2066  111.831   4.5953  107.008   5.9385  119.028   7.2549  103.196   2.8822  108.765   3.3421 0.000000 0.000000 
1 1 1    0   16   36 o   89.109   2.4575   79.992   4.2834   80.463   6.7462   79.675   5.5445   89.258   3.7938   88.959   3.1247 -0.000000 0.000000 
1 1 1    0   16   37 o   59.276   3.4438   34.395   3.9143   29.281   4.8778   43.647   6.5601   53.337   4.6395   65.215   5.0907 0.000000 0.000000 
1 1 1    0   16   38 o   53.351   3.9326   27.606   3.9603   21.181   4.9059   39.623   6.7098   44.774   5.6228   61.927   5.4997 0.000000 0.000000 
1 1 1    0   16   39 o  100.273   2.4484  100.594   4.7572   98.301   6.0181  104.414   7.7670   98.843   3.0507  101.704   3.8303 0.000000 0.000000 
1 1 1    0   16   40 o   98.106   2.4583   95.005   4.6493   89.523   5.7957  104.902   7.7872   94.294   3.0804  101.919   3.8321 0.000000 0.000000 
1 1 1    0   16   41 o   55.348   3.8612   31.476   4.0439   33.402   6.7551   30.401   5.0485   56.407   6.1139   54.289   4.7176 -0.000000 0.000000 
1 1 1    0   16   42 o   94.948   2.4879   90.154   4.5974   94.890   7.4327   87.219   5.8509   96.868   3.8497   93.028   3.1526 -0.000000 0.000000 
1 1 1    0   16   43 o   28.805   7.3394   10.519   3.9884   16.528   6.5949   7.0546   5.0081   36.199   10.508   21.412   10.249 -0.000000 0.000000 
1 1 1    0   16   44 o   17.833   7.2128   4.4896   3.8688   4.7280   6.5227   4.3603   4.8052   18.496   10.801   17.170   9.5624 -0.000000 0.000000 
1 1 1    0   16   45 o   22.980   7.7424   8.0551   3.9280   8.7138   6.5712   7.6889   4.8997   23.446   11.666   22.515   10.182 -0.000000 0.000000 
1 1 1    0   16   46 o   21.912   7.5643   7.4687   3.8352   7.5299   6.1372   7.4296   4.9125   21.807   11.188   22.017   10.183 -0.000000 0.000000 
1 1 1    0   16   47 o   88.683   2.5548   79.815   4.4317   78.626   6.9332   80.637   5.7626   88.012   3.9560   89.354   3.2338 -0.000000 0.000000 
1 1 1    0   16   48 o   67.980   3.1668   47.026   4.2070   45.399   5.4677   49.387   6.5864   66.655   4.1344   69.305   4.7982 0.000000 0.000000 
1 1 1    0   16   49 o  134.166   2.1966  181.355   5.8746  180.311   8.0392  182.552   8.6054  133.783   3.0079  134.548   3.2019 0.000000 0.000000 
1 1 1    0   16   50 f   14.979   6.4694   1.4247   3.9144   5.0878   5.4147  -2.5854   5.6654   18.266   10.160   11.692   8.0120 0.000000 0.000000 
1 1 1    0   16   51 o   19.362   7.3858   5.7517   3.9696   4.3841   5.4722   7.2705   5.7670   17.381   10.003   21.343   10.869 0.000000 0.000000 
1 1 1    0   16   52 o   66.478   3.2055   45.321   4.2117   43.707   5.7250   47.225   6.2179   65.215   4.4308   67.741   4.6334 -0.000000 0.000000 
1 1 1    0   16   53 f   41.793   5.6017   19.726   4.1898   20.794   6.2634   18.861   5.6366   42.725   8.1764   40.861   7.6592 0.000000 0.000000 
1 1 1    0   16   54 o   54.219   4.2916   31.743   4.4132   35.870   5.8398   26.248   6.7386   58.745   5.0416   49.692   6.9465 -0.000000 0.000000 
1 1 1    0   16   55 o   40.451   6.3361   18.509   4.4384   12.450   5.7587   27.373   6.9657   30.081   10.575   50.821   6.9821 -0.000000 0.000000 
1 1 1    0   16   56 o   17.353   7.4878   3.4195   4.7445   5.2432   7.3718   2.1299   6.1990   19.173   11.353   15.533   9.7657 0.000000 0.000000 
1 1 1    0   16   57 o   15.955   7.2207   1.4881   5.1486  -1.5068   8.0694   3.5444   6.6864   14.788   9.9422   17.123   10.474 0.000000 0.000000 
1 1 1    0   16   58 f   12.963   6.3510  -4.6625   5.4676  -8.8687   8.3189  -1.4638   7.2545   11.951   8.5365   13.976   9.4059 0.000000 0.000000 
1 1 1    0   16   59 o   21.599   8.5347   7.6150   5.4227   7.6020   8.0124   7.6259   7.3660   21.629   12.228   21.570   11.910 0.000000 0.000000 
1 1 1    0   16   60 o   21.078   8.3455   6.7658   5.2611   4.5182   7.0626   9.5680   7.8860   18.253   10.974   23.904   12.576 -0.000000 0.000000 
1 1 1    0   16   61 o   41.460   7.2977   20.960   5.1979   18.599   6.8705   24.119   7.9487   38.345   10.384   44.574   10.256 -0.000000 0.000000 
1 1 1    0   16   62 o   63.795   4.4735   43.561   5.5236   45.478   7.3543   41.081   8.3663   65.836   5.6657   61.753   6.9244 -0.000000 0.000000 
1 1 1    0   16   63 o   14.132   6.7367  -1.4963   5.2853  -1.6591   7.2110  -1.3072   7.7693   13.768   9.3000   14.496   9.7490 -0.000000 0.000000 
1 1 1    0   16   64 o   32.218   8.8414   15.575   5.4970   13.244   7.7223   17.970   7.8267   28.686   12.783   35.750   12.218 0.000000 0.000000 
1 1 1    0   16   65 o   72.409   5.5447   56.095   6.5763   60.404   13.760   54.820   7.4868   72.382   9.7828   72.436   5.2223 -0.000000 0.000000 
1 1 1    0   16   66 o   31.083   12.099   14.790   7.1391   14.790   7.1391   14.790   7.1391   31.083   12.099   31.083   12.099 0.000000 0.000000 
1 1 1    0   16   67 o   22.075   11.573   8.4240   6.6609   8.4240   6.6609   8.4240   6.6609   22.075   11.573   22.075   11.573 0.000000 0.000000 
1 1 1    0   16   68 o   12.924   8.8683  -2.3581   6.9916  -2.3581   6.9916  -2.3581   6.9916   12.924   8.8683   12.924   8.8683 -0.000000 0.000000 
1 1 1    0   16   69 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   17    1 o  110.293   1.3819  121.795   3.0452  125.949   4.3503  117.804   4.2641  112.139   1.9410  108.447   1.9674 0.000000 0.000000 
1 1 1    0   17    2 o  210.191   2.3694  441.609   9.9334  463.976   14.648  422.565   13.516  215.097   3.4068  205.286   3.2939 -0.000000 0.000000 
1 1 1    0   17    3 o   42.093   2.5838   17.938   2.1583   17.938   2.1583   17.938   2.1583   42.093   2.5838   42.093   2.5838 0.000000 0.000000 
1 1 1    0   17    4 o   91.829   1.2911   84.190   2.3596   87.521   3.5249   81.485   3.1761   93.465   1.8874   90.192   1.7622 -0.000000 0.000000 
1 1 1    0   17    5 o  125.346   1.5184  156.447   3.7869  166.930   5.6922  148.124   5.0722  129.088   2.2062  121.605   2.0869 -0.000000 0.000000 
1 1 1    0   17    6 o   45.130   2.1158   20.860   1.8101   21.363   2.2713   19.986   2.9968   45.994   2.4843   44.266   3.4255 -0.000000 0.000000 
1 1 1    0   17    7 o  209.001   2.3474  437.568   9.7996  449.668   14.190  426.534   13.550  211.756   3.3524  206.245   3.2867 -0.000000 0.000000 
1 1 1    0   17    8 o   93.534   1.3616   87.660   2.5446   88.483   3.5947   86.834   3.6025   93.975   1.9143   93.092   1.9368 0.000000 0.000000 
1 1 1    0   17    9 o  122.245   1.5252  149.702   3.7264  148.984   5.2483  150.432   5.2916  121.949   2.1534  122.541   2.1606 0.000000 0.000000 
1 1 1    0   17   10 o   11.474   4.5668   1.2397   1.9466  -3.3665   3.5974   3.1467   2.3147   8.3970   5.9055   14.551   6.9677 0.000000 0.000000 
1 1 1    0   17   11 o   54.631   1.7054   30.077   1.8540   29.229   2.6511   30.888   2.5937   53.863   2.4721   55.399   2.3501 0.000000 0.000000 
1 1 1    0   17   12 o   49.834   2.5303   25.130   2.4845   22.174   3.3839   28.587   3.6595   46.600   3.6756   53.067   3.4785 -0.000000 0.000000 
1 1 1    0   17   13 o   75.851   1.9371   55.971   2.6354   53.711   3.0816   62.125   5.0848   73.165   2.1098   78.538   3.2492 -0.000000 0.000000 
1 1 1    0   17   14 o   73.804   1.5507   54.589   2.2817   56.169   3.3273   53.186   3.1350   74.810   2.2282   72.799   2.1574 0.000000 0.000000 
1 1 1    0   17   15 o   62.496   2.0780   39.757   2.4942   37.916   4.0485   40.883   3.1665   61.238   3.3262   63.754   2.4916 -0.000000 0.000000 
1 1 1    0   17   16 o   94.065   1.5587   88.494   2.9251   93.733   4.2653   83.842   4.0192   96.690   2.2082   91.439   2.2006 0.000000 0.000000 
1 1 1    0   17   17 o   33.618   3.3971   11.910   2.1818   10.829   3.0145   13.101   3.1619   31.997   4.9893   35.239   4.6118 -0.000000 0.000000 
1 1 1    0   17   18 o   56.712   2.7581   34.223   2.7877   29.128   4.9774   36.552   3.3650   53.214   4.7483   60.210   2.8075 0.000000 0.000000 
1 1 1    0   17   19 o   39.176   4.0365   16.014   2.7485   15.542   3.2994   17.083   4.9680   38.618   4.3680   39.735   6.7893 -0.000000 0.000000 
1 1 1    0   17   20 f  110.629   2.0144  122.149   4.2175  125.118   7.2669  120.641   5.1790  111.572   3.2628  109.687   2.3632 -0.000000 0.000000 
1 1 1    0   17   21 o   60.749   2.8264   39.233   3.0906   42.122   3.7597   33.211   5.4271   64.637   2.9211   56.861   4.8396 0.000000 0.000000 
1 1 1    0   17   22 f  185.354   2.1812  344.660   8.0809  344.022   11.420  345.299   11.436  185.182   3.0853  185.525   3.0841 -0.000000 0.000000 
1 1 1    0   17   23 o  147.013   2.3379  215.501   6.3921  221.276   11.411  212.861   7.7164  148.329   3.8522  145.697   2.6501 0.000000 0.000000 
1 1 1    0   17   24 o  135.566   1.8287  184.266   4.9539  186.333   7.0607  182.262   6.9523  136.314   2.5919  134.817   2.5805 -0.000000 0.000000 
1 1 1    0   17   25 o  131.865   1.8325  174.101   4.8244  181.781   7.0005  167.155   6.6578  134.632   2.6021  129.099   2.5809 0.000000 0.000000 
1 1 1    0   17   26 f   27.530   5.8972   9.6573   2.8887   11.649   4.0708   7.6372   4.0999   31.681   7.3985   23.379   9.1854 -0.000000 0.000000 
1 1 1    0   17   27 o   94.591   1.8833   89.437   3.5469   96.011   5.2580   83.949   4.8046   97.767   2.6936   91.415   2.6328 -0.000000 0.000000 
1 1 1    0   17   28 o  159.128   2.0189  254.136   6.4201  256.368   9.0490  251.874   9.1101  159.837   2.8327  158.420   2.8774 0.000000 0.000000 
1 1 1    0   17   29 o  105.383   1.8830  111.222   3.9541  107.369   5.3793  115.749   5.8318  103.409   2.6047  107.357   2.7199 0.000000 0.000000 
1 1 1    0   17   30 o   84.777   2.5519   67.708   3.9745   85.214   7.5204   60.924   4.6817   91.788   4.1144   77.765   3.0201 -0.000000 0.000000 
1 1 1    0   17   31 o   57.989   3.9202   34.652   4.4520   38.883   6.5882   31.096   6.0397   61.346   5.4513   54.632   5.6352 -0.000000 0.000000 
1 1 1    0   17   32 o   36.854   6.0811   15.027   3.5771   17.750   6.7330   13.956   4.2223   38.147   10.234   35.562   6.5711 -0.000000 0.000000 
1 1 1    0   17   33 o   59.538   3.0077   35.128   3.4512   40.980   5.7161   31.770   4.3293   63.281   4.5640   55.796   3.9186 -0.000000 0.000000 
1 1 1    0   17   34 o   65.576   2.8235   43.316   3.5589   45.492   5.8649   42.049   4.4776   66.748   4.4332   64.403   3.4979 -0.000000 0.000000 
1 1 1    0   17   35 o  103.284   2.1948  105.617   4.3649  114.080   7.3148  100.937   5.4396  106.371   3.4463  100.198   2.7188 -0.000000 0.000000 
1 1 1    0   17   36 o   45.705   4.5322   20.423   3.5654   13.531   4.3911   33.760   6.1081   34.444   7.2404   56.967   5.4534 0.000000 0.000000 
1 1 1    0   17   37 o   27.832   7.1702   9.9624   3.5547   8.1407   4.3830   13.463   6.0760   23.908   9.5219   31.757   10.723 0.000000 0.000000 
1 1 1    0   17   38 o  117.893   2.2156  140.445   5.1224  142.536   6.6742  137.448   7.9905  119.049   2.8066  116.736   3.4290 0.000000 0.000000 
1 1 1    0   17   39 o  171.005   2.3028  294.056   7.8256  291.004   10.502  297.867   11.734  170.065   3.0900  171.945   3.4152 0.000000 0.000000 
1 1 1    0   17   40 o   19.285   7.2346   4.5451   3.7253   9.3819   6.3994   2.0658   4.5817   24.465   11.600   14.105   8.6493 -0.000000 0.000000 
1 1 1    0   17   41 o   41.473   5.3826   18.963   3.8509   19.261   6.4231   18.795   4.8115   40.486   9.1053   42.461   5.7431 -0.000000 0.000000 
1 1 1    0   17   42 o  119.661   2.2668  144.409   5.3332  144.162   8.2933  144.583   6.9642  119.487   3.4769  119.835   2.9095 -0.000000 0.000000 
1 1 1    0   17   43 o   34.292   6.8019   14.966   3.9380   13.967   6.5102   15.543   4.9454   31.763   11.280   36.820   7.6044 -0.000000 0.000000 
1 1 1    0   17   44 o   55.946   3.7783   31.173   4.0523   41.196   6.6439   25.235   5.1136   62.942   5.3522   48.950   5.3343 -0.000000 0.000000 
1 1 1    0   17   45 o   18.640   6.7812   4.6408   3.9993   8.8674   5.1087  -2.0495   6.4274   24.382   10.373   12.899   8.7369 0.000000 0.000000 
1 1 1    0   17   46 o   46.900   4.6163   23.021   4.1752   21.984   5.4454   24.501   6.5040   46.049   5.8798   47.750   7.1182 0.000000 0.000000 
1 1 1    0   17   47 o   35.568   6.8638   15.477   4.1630   17.892   6.5549   13.845   5.3895   38.002   10.005   33.134   9.3991 -0.000000 0.000000 
1 1 1    0   17   48 o   31.643   7.5896   13.403   4.3185   11.038   5.7118   16.559   6.5981   27.515   10.849   35.770   10.616 0.000000 0.000000 
1 1 1    0   17   49 o   23.427   7.9047   8.7147   4.2092   9.0137   5.9907   8.4231   5.9155   23.869   11.233   22.985   11.124 -0.000000 0.000000 
1 1 1    0   17   50 o   18.283   7.4844   4.8607   4.3938   4.1923   6.3992   5.4570   6.0435   17.672   10.526   18.894   10.642 0.000000 0.000000 
1 1 1    0   17   51 o   16.772   7.1634   3.5298   4.2950   3.9518   6.2672   3.1561   5.8978   17.302   10.367   16.242   9.8884 0.000000 0.000000 
1 1 1    0   17   52 o   13.949   6.5027  -0.0636   4.4696   0.4047   6.0685  -0.6189   6.6079   14.021   9.1531   13.877   9.2391 -0.000000 0.000000 
1 1 1    0   17   53 o   19.194   7.6390   5.5421   4.5637   7.7282   6.2498   3.0449   6.6797   21.745   11.261   16.643   10.325 -0.000000 0.000000 
1 1 1    0   17   54 o   13.205   6.2666  -1.5390   4.5890  -4.4927   6.9032   0.7998   6.1428   12.090   8.4105   14.320   9.2922 0.000000 0.000000 
1 1 1    0   17   55 o   85.592   3.1864   74.929   5.4158   72.909   7.4384   77.208   7.9006   84.389   4.4330   86.796   4.5782 -0.000000 0.000000 
1 1 1    0   17   56 o   16.973   7.3314   2.2497   5.0994   6.8660   6.8152  -3.6221   7.6863   20.629   11.429   13.317   9.1855 -0.000000 0.000000 
1 1 1    0   17   57 o   86.641   3.3563   77.222   5.7768   78.550   8.1084   75.853   8.2324   87.445   4.6642   85.836   4.8274 -0.000000 0.000000 
1 1 1    0   17   58 o   72.917   3.9518   55.680   5.6763   58.709   7.8831   52.418   8.1800   75.174   5.2962   70.660   5.8666 -0.000000 0.000000 
1 1 1    0   17   59 o   57.289   5.1834   35.910   5.6510   40.848   7.9015   30.741   8.0852   61.764   6.5259   52.814   8.0550 -0.000000 0.000000 
1 1 1    0   17   60 o   17.438   7.7952   2.9261   5.6617   4.2032   8.1322   1.7249   7.8872   18.432   11.414   16.443   10.620 -0.000000 0.000000 
1 1 1    0   17   61 o   67.762   6.3092   49.030   8.4123   49.030   8.4123   49.030   8.4123   67.762   6.3092   67.762   6.3092 -0.000000 0.000000 
1 1 1    0   17   62 o   16.604   10.695   2.4270   7.9193   2.4270   7.9193   2.4270   7.9193   16.604   10.695   16.604   10.695 0.000000 0.000000 
1 1 1    0   17   63 o   47.184   9.3226   26.427   7.8348   26.427   7.8348   26.427   7.8348   47.184   9.3226   47.184   9.3226 -0.000000 0.000000 
1 1 1    0   17   64 o   15.597   10.268   1.0827   7.8321   1.0827   7.8321   1.0827   7.8321   15.597   10.268   15.597   10.268 0.000000 0.000000 
1 1 1    0   17   65 o   26.812   14.035   13.593   9.7826   13.593   9.7826   13.593   9.7826   26.812   14.035   26.812   14.035 -0.000000 0.000000 
1 1 1    0   18    0 o   72.437   1.7020   52.722   2.4164   52.897   3.1403   52.470   3.7836   72.612   2.1666   72.262   2.6255 0.000000 0.000000 
1 1 1    0   18    1 o   63.778   1.2501   41.603   1.5465   44.820   2.0135   36.973   2.4151   66.878   1.5070   60.677   1.9948 0.000000 0.000000 
1 1 1    0   18    2 o   67.619   1.2047   44.503   1.5687   50.798   2.6592   41.142   1.9428   71.168   1.8711   64.070   1.5180 -0.000000 0.000000 
1 1 1    0   18    3 o   46.352   1.5730   22.723   1.3574   25.392   1.7140   18.233   2.2232   50.285   1.7086   42.418   2.6417 0.000000 0.000000 
1 1 1    0   18    4 o  137.488   1.6564  188.263   4.5346  176.239   6.0967  203.149   6.7838  132.607   2.3003  142.369   2.3840 0.000000 0.000000 
1 1 1    0   18    5 o   83.098   1.2816   69.331   2.1234   66.715   3.0646   71.747   2.9448   81.578   1.8806   84.617   1.7417 -0.000000 0.000000 
1 1 1    0   18    6 o   83.180   1.3180   69.458   2.1857   64.617   3.0979   74.258   3.0843   80.277   1.9320   86.082   1.7932 -0.000000 0.000000 
1 1 1    0   18    7 o  152.303   1.7847  232.111   5.4269  241.001   7.9095  224.203   7.4598  155.051   2.5521  149.554   2.4956 -0.000000 0.000000 
1 1 1    0   18    8 o  112.171   1.7914  123.175   3.7136  134.193   6.7998  118.493   4.4330  115.602   2.9453  108.739   2.0400 0.000000 0.000000 
1 1 1    0   18    9 o   12.988   5.0974   2.3372   1.8225   2.3536   3.3138   2.3302   2.1822   13.416   7.7588   12.560   6.6134 0.000000 0.000000 
1 1 1    0   18   10 o   97.057   1.7554   95.289   3.1621   96.612   3.8370   92.487   5.5826   98.184   1.9557   95.931   2.9156 -0.000000 0.000000 
1 1 1    0   18   11 o   66.606   1.9235   43.491   2.3096   47.445   4.3948   41.983   2.7147   68.559   3.2203   64.653   2.1043 0.000000 0.000000 
1 1 1    0   18   12 o   62.275   1.5801   38.819   1.9550   43.863   2.8603   34.396   2.6783   66.080   2.1694   58.470   2.2980 -0.000000 0.000000 
1 1 1    0   18   13 o   12.660   4.7348   2.0275   1.7342   3.6651   2.5167   0.5471   2.3930   15.724   7.2877   9.5964   6.0469 -0.000000 0.000000 
1 1 1    0   18   14 o   10.209   4.4035   0.6641   1.7542   2.0252   2.4935  -0.6697   2.4684   12.113   6.8311   8.3050   5.5587 -0.000000 0.000000 
1 1 1    0   18   15 o   61.279   1.7078   37.757   2.0844   39.882   2.9953   35.761   2.9023   62.962   2.3861   59.596   2.4439 0.000000 0.000000 
1 1 1    0   18   16 o   83.443   1.5559   69.521   2.5856   64.855   3.5050   75.092   3.8297   80.383   2.1838   86.504   2.2169 -0.000000 0.000000 
1 1 1    0   18   17 o   66.905   1.7709   45.049   2.3613   44.731   3.3845   45.351   3.2960   66.667   2.5465   67.143   2.4617 0.000000 0.000000 
1 1 1    0   18   18 f   33.182   5.4128   13.323   2.6363   11.751   5.2877   13.844   3.0413   29.995   9.9430   36.368   4.2813 0.000000 0.000000 
1 1 1    0   18   19 f   59.591   2.0443   35.852   2.4240   36.563   3.4462   35.155   3.4102   60.183   2.8772   58.999   2.9050 0.000000 0.000000 
1 1 1    0   18   20 o   34.592   3.7595   12.852   2.3889   10.705   3.2930   15.239   3.4710   31.114   5.8889   38.070   4.6749 -0.000000 0.000000 
1 1 1    0   18   21 o   47.576   2.6395   23.150   2.4809   23.455   3.5401   22.856   3.4776   47.887   3.7413   47.265   3.7242 0.000000 0.000000 
1 1 1    0   18   22 f   49.268   2.6144   24.794   2.5467   24.873   3.6423   24.719   3.5621   49.335   3.7338   49.200   3.6603 -0.000000 0.000000 
1 1 1    0   18   23 o   49.402   2.6682   24.982   2.6026   26.103   3.6620   23.837   3.6996   50.575   3.6587   48.228   3.8847 0.000000 0.000000 
1 1 1    0   18   24 o   46.025   2.9491   21.833   2.6717   21.569   3.7222   22.114   3.8372   45.744   4.1321   46.306   4.2087 0.000000 0.000000 
1 1 1    0   18   25 o   85.316   1.9113   73.320   3.2451   79.848   4.6062   66.887   4.5725   89.123   2.5890   81.508   2.8122 0.000000 0.000000 
1 1 1    0   18   26 o   21.332   6.8907   6.8445   3.1418   7.0788   3.8613   6.3854   5.4044   22.337   8.9455   20.327   10.484 0.000000 0.000000 
1 1 1    0   18   27 o   17.355   6.3961   1.5377   3.1605  -1.9559   3.7953   9.4423   5.7087   9.5454   6.5455   25.165   10.991 0.000000 0.000000 
1 1 1    0   18   28 o   47.052   3.9060   20.616   3.3485   16.091   3.9599   31.970   6.2726   38.857   5.2441   55.246   5.7903 0.000000 0.000000 
1 1 1    0   18   29 o   65.968   2.6146   43.375   3.3430   40.656   4.2275   47.914   5.4615   63.327   3.3578   68.610   4.0087 0.000000 0.000000 
1 1 1    0   18   30 o   47.196   3.5739   22.688   3.1843   21.128   3.9473   25.594   5.3884   45.099   4.4556   49.293   5.5891 0.000000 0.000000 
1 1 1    0   18   31 o   21.512   6.0436   7.1032   3.1942   1.4637   5.4140   10.114   3.9561   14.370   9.0715   28.653   7.9880 -0.000000 0.000000 
1 1 1    0   18   32 o   44.686   3.9213   20.694   3.2677   19.548   4.0266   22.906   5.5923   43.188   4.7627   46.184   6.2309 0.000000 0.000000 
1 1 1    0   18   33 o   11.440   5.4137  -0.9435   3.2696  -3.1782   5.5008   0.2772   4.0657   11.183   7.7325   11.697   7.5790 -0.000000 0.000000 
1 1 1    0   18   34 o   90.933   2.3294   84.460   4.0406   86.909   5.0722   80.208   6.6844   92.906   2.7350   88.961   3.7716 0.000000 0.000000 
1 1 1    0   18   35 o   73.197   2.7089   52.516   3.7615   60.960   6.5517   48.364   4.5942   77.316   4.2642   69.077   3.3421 -0.000000 0.000000 
1 1 1    0   18   36 o   47.185   4.1682   21.224   3.5121   14.825   4.2693   34.622   6.1775   36.804   6.3026   57.566   5.4565 0.000000 0.000000 
1 1 1    0   18   37 o   49.006   4.0903   25.505   3.6475   26.072   4.4608   24.362   6.3357   50.138   4.5178   47.874   6.8199 0.000000 0.000000 
1 1 1    0   18   38 o   71.367   2.9115   51.913   3.9100   52.254   6.6929   51.736   4.8175   71.310   4.7354   71.423   3.3888 -0.000000 0.000000 
1 1 1    0   18   39 o   49.715   4.0221   25.433   3.7281   24.852   4.5125   26.682   6.6171   48.852   4.6987   50.578   6.5292 0.000000 0.000000 
1 1 1    0   18   40 o   29.947   6.3219   9.5501   3.8221   22.073   6.7677   3.6855   4.6314   43.863   8.6614   16.031   9.2113 -0.000000 0.000000 
1 1 1    0   18   41 o  100.163   2.4676  100.655   4.7237   98.436   5.8634  104.759   7.9733   98.766   2.9743  101.559   3.9383 0.000000 0.000000 
1 1 1    0   18   42 o   21.163   7.6154   6.3869   3.9895   10.391   6.6386   4.1230   4.9914   25.578   11.837   16.748   9.5843 -0.000000 0.000000 
1 1 1    0   18   43 o   25.565   7.8821   9.9251   4.0888   10.051   6.8757   9.8561   5.0857   24.972   12.003   26.157   10.219 -0.000000 0.000000 
1 1 1    0   18   44 o   86.390   2.7953   75.181   4.6909   79.127   7.5890   72.741   5.9674   88.074   4.3306   84.706   3.5357 -0.000000 0.000000 
1 1 1    0   18   45 o   93.898   2.6570   89.013   4.8991   92.097   7.6649   86.883   6.3701   95.165   4.0429   92.632   3.4488 -0.000000 0.000000 
1 1 1    0   18   46 o   84.918   2.9509   74.381   4.8892   68.817   7.5158   78.463   6.4375   81.926   4.6177   87.909   3.6753 -0.000000 0.000000 
1 1 1    0   18   47 o   10.950   5.5096  -6.9785   4.7741  -9.0714   7.1861  -5.3249   6.3874   10.720   7.7189   11.179   7.8639 -0.000000 0.000000 
1 1 1    0   18   48 o   14.638   6.8199  -0.9803   4.9226   3.3830   7.5286  -4.2388   6.5059   17.502   10.908   11.774   8.1884 -0.000000 0.000000 
1 1 1    0   18   49 o   18.184   7.4214   2.6546   4.9981  -4.1409   7.0358   9.5773   7.1014   12.381   8.6024   23.986   12.096 -0.000000 0.000000 
1 1 1    0   18   50 o   21.974   8.3368   7.9358   4.9718   8.0959   7.2097   7.7905   6.8653   22.164   11.921   21.785   11.657 -0.000000 0.000000 
1 1 1    0   18   51 o   28.818   8.5786   12.766   4.9636   13.292   6.9173   12.207   7.1266   29.770   11.982   27.866   12.280 -0.000000 0.000000 
1 1 1    0   18   52 f   45.514   6.2693   23.969   5.0927   23.524   7.0362   24.458   7.3805   45.154   8.7048   45.875   9.0245 0.000000 0.000000 
1 1 1    0   18   53 o   14.164   6.6885  -0.9978   5.0452  -3.2438   7.3099   1.0453   6.9720   13.075   8.9984   15.253   9.8981 -0.000000 0.000000 
1 1 1    0   18   54 o   64.776   4.0113   44.052   5.0961   43.510   6.8661   44.716   7.6044   64.474   5.3977   65.078   5.9353 0.000000 0.000000 
1 1 1    0   18   55 o   20.415   7.2657   4.3173   5.0393  -6.7269   7.6832   12.655   6.6757   11.987   8.4811   28.843   11.800 -0.000000 0.000000 
1 1 1    0   18   56 o   23.022   9.2982   7.9399   5.8690   6.4430   6.7668   12.485   11.791   19.912   11.245   26.132   14.812 0.000000 0.000000 
1 1 1    0   18   57 o   13.570   9.1832  -1.3971   7.0786  -1.3971   7.0786  -1.3971   7.0786   13.570   9.1832   13.570   9.1832 0.000000 0.000000 
1 1 1    0   18   58 o   13.161   9.0688  -2.9712   7.4626  -2.9712   7.4626  -2.9712   7.4626   13.161   9.0688   13.161   9.0688 0.000000 0.000000 
1 1 1    0   18   59 o   21.764   12.111   8.3282   7.6999   8.3282   7.6999   8.3282   7.6999   21.764   12.111   21.764   12.111 0.000000 0.000000 
1 1 1    0   18   60 o   30.654   12.862   15.311   7.8771   15.311   7.8771   15.311   7.8771   30.654   12.862   30.654   12.862 -0.000000 0.000000 
1 1 1    0   18   61 o   14.950   10.511  -6.6429   11.377  -6.6429   11.377  -6.6429   11.377   14.950   10.511   14.950   10.511 0.000000 0.000000 
1 1 1    0   19    1 o   60.067   2.0519   36.265   2.4587   36.265   2.4587   36.265   2.4587   60.067   2.0519   60.067   2.0519 0.000000 0.000000 
1 1 1    0   19    2 o  124.120   2.1774  154.484   5.4015  154.484   5.4015  154.484   5.4015  124.120   2.1774  124.120   2.1774 0.000000 0.000000 
1 1 1    0   19    3 o  120.669   2.1487  146.009   5.1819  146.009   5.1819  146.009   5.1819  120.669   2.1487  120.669   2.1487 0.000000 0.000000 
1 1 1    0   19    4 o  117.202   2.1031  137.735   4.9261  137.735   4.9261  137.735   4.9261  117.202   2.1031  117.202   2.1031 0.000000 0.000000 
1 1 1    0   19    5 o   39.663   2.8879   16.031   2.2665   16.031   2.2665   16.031   2.2665   39.663   2.8879   39.663   2.8879 -0.000000 0.000000 
1 1 1    0   19    6 o   26.587   4.6464   7.6710   2.2620   7.6710   2.2620   7.6710   2.2620   26.587   4.6464   26.587   4.6464 -0.000000 0.000000 
1 1 1    0   19    7 o  108.327   2.0472  117.673   4.4318  117.673   4.4318  117.673   4.4318  108.327   2.0472  108.327   2.0472 0.000000 0.000000 
1 1 1    0   19    8 o   50.706   2.4590   25.955   2.4812   25.955   2.4812   25.955   2.4812   50.706   2.4590   50.706   2.4590 0.000000 0.000000 
1 1 1    0   19    9 o  140.866   1.7023  198.982   4.7911  202.577   6.8913  195.619   6.6655  142.094   2.4265  139.638   2.3883 0.000000 0.000000 
1 1 1    0   19   10 o   26.635   3.5063   8.3392   1.5351   6.0090   2.3739   10.014   2.0124   22.211   6.1843   31.059   3.3060 -0.000000 0.000000 
1 1 1    0   19   11 o   32.358   2.5450   11.008   1.5932   11.856   2.1665   10.009   2.3510   33.899   3.2507   30.817   3.9167 0.000000 0.000000 
1 1 1    0   19   12 o   47.183   2.5568   20.918   2.1607   27.239   4.2420   18.703   2.5108   51.502   4.1716   42.864   2.9573 0.000000 0.000000 
1 1 1    0   19   13 o   48.906   1.9096   24.220   1.8528   22.533   2.6031   25.953   2.6377   47.145   2.7809   50.666   2.6178 -0.000000 0.000000 
1 1 1    0   19   14 o  105.568   1.5162  111.783   3.1968  112.822   4.5998  110.813   4.4460  106.038   2.1709  105.098   2.1171 0.000000 0.000000 
1 1 1    0   19   15 f   17.472   5.3279   4.3939   1.9428   3.4987   2.6635   5.4117   2.8400   15.205   7.4500   19.739   7.6188 -0.000000 0.000000 
1 1 1    0   19   16 o   17.335   4.8528   4.1551   2.0124   6.8105   2.7747   1.2079   2.9231   23.435   6.8268   11.234   6.8988 -0.000000 0.000000 
1 1 1    0   19   17 o   49.202   2.2267   24.467   2.1658   26.736   3.2197   22.592   2.9270   51.294   3.1633   47.111   3.1347 0.000000 0.000000 
1 1 1    0   19   18 o   82.784   1.6529   68.858   2.7278   69.351   3.9748   68.419   3.7503   83.054   2.3973   82.515   2.2763 0.000000 0.000000 
1 1 1    0   19   19 o   33.238   3.6214   11.683   2.2650   10.414   3.1286   13.081   3.2834   30.745   5.6171   35.731   4.5725 -0.000000 0.000000 
1 1 1    0   19   20 o   82.782   1.7614   68.958   2.9093   71.033   4.1124   66.880   4.1163   84.040   2.4513   81.524   2.5300 0.000000 0.000000 
1 1 1    0   19   21 o   10.283   4.8576  -0.9865   2.6990  -3.6114   4.4609   0.5294   3.3899   9.5370   6.6693   11.030   7.0644 -0.000000 0.000000 
1 1 1    0   19   22 o  109.808   2.0647  123.353   4.3244  128.492   5.4375  114.508   7.1334  113.096   2.4064  106.520   3.3557 0.000000 0.000000 
1 1 1    0   19   23 o   13.406   5.6693   1.7773   2.8881   3.6418   3.5825  -1.6843   4.8813   15.543   8.3907   11.269   7.6262 0.000000 0.000000 
1 1 1    0   19   24 o   30.319   5.3690   11.471   2.7663   13.254   3.5774   8.8192   4.3629   35.386   5.2867   25.253   9.3463 0.000000 0.000000 
1 1 1    0   19   25 o   54.173   2.8056   29.985   2.9489   29.595   3.8067   30.569   4.6630   53.856   3.5661   54.491   4.3324 0.000000 0.000000 
1 1 1    0   19   26 o  173.794   2.1795  304.225   7.5513  306.666   10.343  301.439   11.050  174.585   2.9640  173.003   3.1962 0.000000 0.000000 
1 1 1    0   19   27 o   94.264   2.0788   90.044   3.8101   87.537   6.0705   91.673   4.8942   93.081   3.2697   95.447   2.5680 -0.000000 0.000000 
1 1 1    0   19   28 o   47.840   3.5797   24.106   3.2019   24.341   3.9995   23.686   5.3435   48.540   4.1791   47.140   5.8130 0.000000 0.000000 
1 1 1    0   19   29 o   77.958   2.4011   62.803   3.5386   57.462   5.8821   65.833   4.4300   75.119   3.9381   80.798   2.7483 -0.000000 0.000000 
1 1 1    0   19   30 o   29.038   6.2716   11.897   3.2315   13.539   3.8938   8.2621   5.7920   35.207   6.0020   22.869   11.014 0.000000 0.000000 
1 1 1    0   19   31 o   72.296   2.7219   54.120   3.5553   55.499   4.2611   50.960   6.4498   74.132   2.8835   70.461   4.6174 0.000000 0.000000 
1 1 1    0   19   32 o  134.046   2.1213  182.031   5.5551  186.033   7.1901  176.105   8.7497  135.997   2.6457  132.094   3.3166 0.000000 0.000000 
1 1 1    0   19   33 o   28.066   6.7817   9.9857   3.1533   12.145   5.9878   9.1571   3.7094   29.184   11.004   26.947   7.9296 -0.000000 0.000000 
1 1 1    0   19   34 o   11.450   5.3908  -0.6617   3.1914  -4.6728   6.0087   0.9145   3.7666   11.015   7.7137   11.885   7.5327 -0.000000 0.000000 
1 1 1    0   19   35 o   26.706   7.0176   9.0210   3.2887   7.1857   3.9286   13.318   6.0116   22.231   9.0445   31.180   10.732 0.000000 0.000000 
1 1 1    0   19   36 o   18.616   6.8433   5.5164   3.4116   3.0013   6.2179   6.5996   4.0806   16.342   10.049   20.889   9.2923 -0.000000 0.000000 
1 1 1    0   19   37 o   73.395   2.8622   54.752   3.8551   55.506   6.9401   54.416   4.6362   73.481   4.7634   73.309   3.1749 -0.000000 0.000000 
1 1 1    0   19   38 o   52.951   3.9289   29.371   3.7955   29.991   6.7139   29.080   4.6013   52.863   6.5130   53.040   4.3960 -0.000000 0.000000 
1 1 1    0   19   39 o   75.037   3.0148   59.274   4.1798   62.691   5.1533   52.704   7.1460   78.662   3.2880   71.413   5.0543 0.000000 0.000000 
1 1 1    0   19   40 o   53.919   4.2352   32.175   3.9863   26.604   6.9945   34.855   4.8513   49.634   7.3492   58.204   4.2117 -0.000000 0.000000 
1 1 1    0   19   41 o   46.236   5.0722   22.835   4.1640   21.470   5.0795   25.630   7.2710   44.671   5.8442   47.801   8.2917 0.000000 0.000000 
1 1 1    0   19   42 o   53.208   4.1978   29.037   4.2153   26.227   5.2105   34.360   7.1711   49.812   5.3384   56.604   6.4797 0.000000 0.000000 
1 1 1    0   19   43 o   15.249   6.7396   2.0211   4.2670   4.0020   5.3001  -1.6275   7.1933   16.680   9.7381   13.818   9.3197 0.000000 0.000000 
1 1 1    0   19   44 o   14.704   6.7053  -0.0999   4.3507  -2.9145   5.5452   4.4070   7.0170   11.287   7.7907   18.121   10.915 0.000000 0.000000 
1 1 1    0   19   45 o   34.742   7.4396   16.441   4.5326   18.208   5.7973   13.661   7.2700   39.509   8.3395   29.976   12.323 0.000000 0.000000 
1 1 1    0   19   46 o   17.823   7.4198   4.4613   4.5474   1.9737   7.1200   6.1752   5.9098   16.062   10.264   19.583   10.718 -0.000000 0.000000 
1 1 1    0   19   47 o   74.524   3.3842   57.905   4.9055   53.792   7.5324   60.935   6.4643   71.917   5.2942   77.132   4.2170 -0.000000 0.000000 
1 1 1    0   19   48 o   55.556   4.6711   34.261   4.7265   27.780   7.4236   38.680   6.1294   50.227   7.8254   60.885   5.1028 -0.000000 0.000000 
1 1 1    0   19   49 o   77.782   3.4243   63.767   5.1093   56.583   8.0265   68.661   6.6247   73.615   5.5131   81.949   4.0632 -0.000000 0.000000 
1 1 1    0   19   50 o   39.078   7.5889   19.190   4.8879   18.519   5.9806   20.538   8.4829   39.556   8.6404   38.599   12.478 0.000000 0.000000 
1 1 1    0   19   51 o   18.831   10.557   5.7318   5.9090   5.7318   5.9090   5.7318   5.9090   18.831   10.557   18.831   10.557 0.000000 0.000000 
1 1 1    0   19   52 f   47.527   6.9611   24.745   6.3649   24.745   6.3649   24.745   6.3649   47.527   6.9611   47.527   6.9611 0.000000 0.000000 
1 1 1    0   19   53 o   73.017   4.4458   55.116   6.4425   55.116   6.4425   55.116   6.4425   73.017   4.4458   73.017   4.4458 0.000000 0.000000 
1 1 1    0   19   54 o   26.231   11.656   11.172   6.4207   11.172   6.4207   11.172   6.4207   26.231   11.656   26.231   11.656 -0.000000 0.000000 
1 1 1    0   19   55 o   16.103   10.059   3.1457   6.4455   3.1457   6.4455   3.1457   6.4455   16.103   10.059   16.103   10.059 -0.000000 0.000000 
1 1 1    0   19   56 o   43.412   13.032   26.405   9.8426   26.405   9.8426   26.405   9.8426   43.412   13.032   43.412   13.032 -0.000000 0.000000 
1 1 1    0   20    0 o   24.428   6.1781   7.0467   2.6065   7.0467   2.6065   7.0467   2.6065   24.428   6.1781   24.428   6.1781 0.000000 0.000000 
1 1 1    0   20    1 f  114.668   2.0832  131.944   4.7740  131.944   4.7740  131.944   4.7740  114.668   2.0832  114.668   2.0832 -0.000000 0.000000 
1 1 1    0   20    2 o   18.566   5.8923   4.3965   1.9193   4.3965   1.9193   4.3965   1.9193   18.566   5.8923   18.566   5.8923 -0.000000 0.000000 
1 1 1    0   20    3 o   75.592   1.8323   57.352   2.7665   57.352   2.7665   57.352   2.7665   75.592   1.8323   75.592   1.8323 -0.000000 0.000000 
1 1 1    0   20    4 o   40.626   2.6238   16.775   2.1137   16.775   2.1137   16.775   2.1137   40.626   2.6238   40.626   2.6238 0.000000 0.000000 
1 1 1    0   20    5 o   8.4306   5.4804   0.0332   2.1485   0.0332   2.1485   0.0332   2.1485   8.4306   5.4804   8.4306   5.4804 0.000000 0.000000 
1 1 1    0   20    6 o   15.050   6.7127   3.3399   2.1295   3.3399   2.1295   3.3399   2.1295   15.050   6.7127   15.050   6.7127 0.000000 0.000000 
1 1 1    0   20    7 o   31.897   3.5520   10.620   2.2172   10.620   2.2172   10.620   2.2172   31.897   3.5520   31.897   3.5520 -0.000000 0.000000 
1 1 1    0   20    8 o   4.6882   3.4789  -6.0697   2.2144  -6.0697   2.2144  -6.0697   2.2144   4.6882   3.4789   4.6882   3.4789 0.000000 0.000000 
1 1 1    0   20    9 o   30.148   3.8912   9.6142   2.2836   9.6142   2.2836   9.6142   2.2836   30.148   3.8912   30.148   3.8912 -0.000000 0.000000 
1 1 1    0   20   10 o   63.202   2.1747   40.201   2.7418   40.201   2.7418   40.201   2.7418   63.202   2.1747   63.202   2.1747 -0.000000 0.000000 
1 1 1    0   20   11 o   62.045   2.3100   38.782   2.8578   38.782   2.8578   38.782   2.8578   62.045   2.3100   62.045   2.3100 0.000000 0.000000 
1 1 1    0   20   12 o   53.156   3.1552   28.727   3.3298   28.727   3.3298   28.727   3.3298   53.156   3.1552   53.156   3.1552 0.000000 0.000000 
1 1 1    0   20   13 o   20.514   4.8048   5.1598   1.8901   8.5681   3.0449   3.0232   2.4109   26.949   6.5232   14.078   7.0564 -0.000000 0.000000 
1 1 1    0   20   14 o   12.448   5.0082   1.4689   2.0779  -0.4550   2.7888   3.8703   3.1156   9.0450   6.0171   15.851   8.0076 0.000000 0.000000 
1 1 1    0   20   15 o   10.056   4.6376   0.0395   2.1929   0.1958   3.0141  -0.1363   3.1964   10.086   6.5318   10.027   6.5852 0.000000 0.000000 
1 1 1    0   20   16 o   27.932   6.2198   9.0180   3.0313   9.0180   3.0313   9.0180   3.0313   27.932   6.2198   27.932   6.2198 0.000000 0.000000 
1 1 1    0   20   17 o   47.442   2.5089   23.475   2.2906   17.878   3.2598   28.934   3.2193   41.509   3.9948   53.375   3.0363 -0.000000 0.000000 
1 1 1    0   20   18 o  104.492   1.6949  109.779   3.5293  109.547   5.1702  109.981   4.8296  104.369   2.4800  104.615   2.3108 -0.000000 0.000000 
1 1 1    0   20   19 o   14.262   5.3649   2.1650   2.3797   5.3798   3.4819  -0.6529   3.2598   18.873   8.5814   9.6503   6.4411 -0.000000 0.000000 
1 1 1    0   20   20 o  115.511   2.0107  136.117   4.4851  127.187   7.2068  141.762   5.7299  112.259   3.2157  118.763   2.4146 -0.000000 0.000000 
1 1 1    0   20   21 o   20.683   6.1040   6.1314   2.4997   7.2067   3.8413   5.3416   3.2922   22.436   8.9091   18.931   8.3465 -0.000000 0.000000 
1 1 1    0   20   22 o   47.359   2.9567   23.324   2.7182   23.908   3.5866   22.537   4.1664   48.228   3.7635   46.491   4.5613 0.000000 0.000000 
1 1 1    0   20   23 o   79.119   2.0295   64.045   3.1500   69.163   4.2099   57.536   4.7480   82.854   2.5459   75.384   3.1612 0.000000 0.000000 
1 1 1    0   20   24 f   81.922   2.0606   68.004   3.3024   68.941   4.2913   66.642   5.1716   82.703   2.6001   81.142   3.1976 0.000000 0.000000 
1 1 1    0   20   25 o   62.989   2.5288   40.030   3.0895   42.255   4.9902   38.647   3.9341   64.293   3.9108   61.686   3.2071 -0.000000 0.000000 
1 1 1    0   20   26 o   96.960   2.3781   93.961   4.5484   87.841   5.9313  102.697   7.0867   93.218   3.1896  100.702   3.5281 -0.000000 0.000000 
1 1 1    0   20   27 o   28.558   6.3023   10.425   3.0584   10.087   3.8066   11.040   5.1370   28.736   7.6821   28.379   9.9931 0.000000 0.000000 
1 1 1    0   20   28 o  101.967   2.1004  106.108   4.1427  110.306   5.3076   99.563   6.6272  104.703   2.5379   99.231   3.3476 0.000000 0.000000 
1 1 1    0   20   29 o   23.954   6.8323   8.5613   3.2326   9.2419   3.9611   7.2040   5.5937   26.680   8.4633   21.228   10.728 0.000000 0.000000 
1 1 1    0   20   30 o   20.790   6.4974   6.8980   3.3374   2.3389   5.8607   9.0859   4.0600   15.433   9.6213   26.147   8.7348 -0.000000 0.000000 
1 1 1    0   20   31 o   87.966   2.4682   79.885   4.0431   82.738   4.9641   74.263   6.9682   90.581   2.7457   85.351   4.1023 0.000000 0.000000 
1 1 1    0   20   32 o   24.161   6.6958   6.2297   3.5462   1.9183   4.2744   15.751   6.3520   13.530   8.3254   34.792   10.489 0.000000 0.000000 
1 1 1    0   20   33 o   91.595   2.5352   85.085   4.3634   85.013   5.3485   85.228   7.5452   91.758   2.9210   91.431   4.1445 0.000000 0.000000 
1 1 1    0   20   34 o   23.253   6.9374   5.4629   3.8652   0.4794   4.7137   15.691   6.7530   12.566   8.1490   33.940   11.230 0.000000 0.000000 
1 1 1    0   20   35 o   22.605   7.7599   7.6968   3.8995   10.390   6.7430   6.3432   4.7798   25.311   11.917   19.899   9.9420 -0.000000 0.000000 
1 1 1    0   20   36 f   50.515   4.1751   26.183   4.0038   23.059   4.9950   31.798   6.6965   46.529   5.4967   54.501   6.2860 0.000000 0.000000 
1 1 1    0   20   37 o   47.999   5.4870   27.929   4.1508   18.538   6.6313   33.978   5.3224   38.763   9.9110   57.234   4.7116 -0.000000 0.000000 
1 1 1    0   20   38 o   16.139   6.9952   2.7790   4.1475   1.6148   5.3305   4.5651   6.6023   14.242   8.9956   18.035   10.715 0.000000 0.000000 
1 1 1    0   20   39 o   41.214   6.0328   19.792   4.2933   20.097   5.5635   19.344   6.7503   42.758   6.9803   39.669   9.8414 0.000000 0.000000 
1 1 1    0   20   40 o   42.491   5.8931   20.528   4.3190   21.449   7.0780   19.983   5.4517   42.199   9.6413   42.784   6.7793 -0.000000 0.000000 
1 1 1    0   20   41 o   34.004   6.7077   17.069   4.4622   7.8922   7.3250   22.484   5.6267   21.798   11.931   46.210   6.1333 -0.000000 0.000000 
1 1 1    0   20   42 o   81.636   3.1935   70.443   4.9031   75.603   6.1795   61.673   8.0558   86.224   3.5969   77.047   5.2780 0.000000 0.000000 
1 1 1    0   20   43 o   26.820   8.3185   11.276   4.5279   11.423   5.3721   10.914   8.4138   28.473   10.309   25.167   13.058 0.000000 0.000000 
1 1 1    0   20   44 o   17.951   8.1046  -0.1020   4.6413   10.884   11.257  -2.3517   5.0944   24.910   14.344   10.992   7.5499 -0.000000 0.000000 
1 1 1    0   20   45 o   11.564   7.7986  -1.2197   5.0326  -1.2197   5.0326  -1.2197   5.0326   11.564   7.7986   11.564   7.7986 0.000000 0.000000 
1 1 1    0   20   46 o   17.732   9.8235   5.1611   5.0347   5.1611   5.0347   5.1611   5.0347   17.732   9.8235   17.732   9.8235 -0.000000 0.000000 
1 1 1    0   20   47 o   18.401   9.9545   5.5901   5.0509   5.5901   5.0509   5.5901   5.0509   18.401   9.9545   18.401   9.9545 -0.000000 0.000000 
1 1 1    0   20   48 f   14.372   8.9685   2.2280   5.1078   2.2280   5.1078   2.2280   5.1078   14.372   8.9685   14.372   8.9685 0.000000 0.000000 
1 1 1    0   20   49 o   26.119   10.466   10.366   5.2847   10.366   5.2847   10.366   5.2847   26.119   10.466   26.119   10.466 0.000000 0.000000 
1 1 1    0   20   50 o   74.281   3.9342   56.739   5.8102   56.739   5.8102   56.739   5.8102   74.281   3.9342   74.281   3.9342 0.000000 0.000000 
1 1 1    0   21    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21   10 o   22.256   6.4209   6.1504   2.4764   6.1504   2.4764   6.1504   2.4764   22.256   6.4209   22.256   6.4209 0.000000 0.000000 
1 1 1    0   21   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   21   12 o   65.392   2.4393   43.115   3.1805   43.115   3.1805   43.115   3.1805   65.392   2.4393   65.392   2.4393 0.000000 0.000000 
1 1 1    0   21   13 o   60.613   2.6033   37.113   3.1434   37.113   3.1434   37.113   3.1434   60.613   2.6033   60.613   2.6033 -0.000000 0.000000 
1 1 1    0   21   14 o   41.471   3.6490   17.749   2.9820   17.749   2.9820   17.749   2.9820   41.471   3.6490   41.471   3.6490 0.000000 0.000000 
1 1 1    0   21   15 o   95.332   2.3441   91.396   4.4634   91.396   4.4634   91.396   4.4634   95.332   2.3441   95.332   2.3441 -0.000000 0.000000 
1 1 1    0   21   16 f   18.406   5.4961   4.9292   2.0178   4.8679   2.6471   5.0141   3.1174   18.491   7.4069   18.320   8.1218 0.000000 0.000000 
1 1 1    0   21   17 o   9.5160   4.4756  -0.6036   2.2225   0.2796   3.0163  -1.6526   3.2873   10.162   6.5650   8.8698   6.0848 0.000000 0.000000 
1 1 1    0   21   18 o   16.398   5.8126   4.1733   2.3135   4.2184   3.1751   4.1222   3.3778   16.512   8.1268   16.285   8.3127 0.000000 0.000000 
1 1 1    0   21   19 o   18.414   5.8834   5.1453   2.4542   3.5543   3.5965   6.5317   3.3574   15.294   8.3636   21.534   8.2771 -0.000000 0.000000 
1 1 1    0   21   20 o   84.539   1.8672   72.477   3.1313   78.450   4.3310   65.935   4.5325   88.267   2.4576   80.812   2.8118 0.000000 0.000000 
1 1 1    0   21   21 o   22.149   6.0426   7.0967   2.6206   5.6939   3.9478   8.2018   3.5040   19.134   9.1064   25.164   7.9452 -0.000000 0.000000 
1 1 1    0   21   22 o   15.297   5.3047   2.0790   2.6883  -3.8035   4.0152   6.8587   3.6193   8.7169   6.1592   21.877   8.6385 -0.000000 0.000000 
1 1 1    0   21   23 o  102.545   1.8929  106.674   3.8351  111.440   5.1369  100.672   5.7644  105.222   2.4439   99.868   2.8913 0.000000 0.000000 
1 1 1    0   21   24 o  103.246   1.9287  107.881   3.8930  109.461   5.0396  105.543   6.1303  104.281   2.4193  102.212   3.0045 0.000000 0.000000 
1 1 1    0   21   25 o   17.219   6.5199   4.3093   2.9309   6.1571   4.9633   3.3199   3.6318   19.565   10.056   14.873   8.3009 -0.000000 0.000000 
1 1 1    0   21   26 o   46.944   3.4501   23.288   3.0446   21.332   5.2177   24.298   3.7490   45.356   5.6841   48.531   3.9120 -0.000000 0.000000 
1 1 1    0   21   27 o   94.934   2.2229   92.792   3.9853   96.694   4.9632   85.709   6.6866   97.986   2.5364   91.882   3.6512 0.000000 0.000000 
1 1 1    0   21   28 o   22.940   6.0178   4.2227   3.3809   15.817   5.9803  -1.2239   4.0988   35.453   9.7666   10.427   7.0334 -0.000000 0.000000 
1 1 1    0   21   29 f   30.485   6.3679   13.119   3.4947   15.483   4.3339   8.7240   5.9088   37.667   6.1812   23.303   11.135 0.000000 0.000000 
1 1 1    0   21   30 o   59.322   3.4879   38.481   3.8034   30.397   6.1650   43.450   4.8327   53.429   5.8943   65.215   3.7307 -0.000000 0.000000 
1 1 1    0   21   31 o   57.835   3.9055   37.533   4.0385   28.392   6.6927   42.768   5.0645   51.063   6.7388   64.608   3.9499 -0.000000 0.000000 
1 1 1    0   21   32 o   30.055   5.6792   14.511   4.0607   21.804   5.0337   0.9219   6.8714   45.032   5.7395   15.079   9.8017 0.000000 0.000000 
1 1 1    0   21   33 o   83.549   3.0953   76.336   4.6721   58.423   7.9076   85.943   5.7909   74.957   5.3289   92.141   3.1505 -0.000000 0.000000 
1 1 1    0   21   34 o   12.278   5.9006  -2.4074   4.3491 -10.7672   8.1022   0.9763   5.1547   11.125   8.0348   13.431   8.6435 -0.000000 0.000000 
1 1 1    0   21   35 o   12.970   6.3623  -4.3454   4.6258  -6.7258   5.5506   1.0666   8.3694   9.5537   6.8573   16.387   10.719 0.000000 0.000000 
1 1 1    0   21   36 o   73.925   4.3330   56.132   6.3606   56.132   6.3606   56.132   6.3606   73.925   4.3330   73.925   4.3330 -0.000000 0.000000 
1 1 1    0   21   37 o   80.052   4.1565   65.687   6.6167   65.687   6.6167   65.687   6.6167   80.052   4.1565   80.052   4.1565 -0.000000 0.000000 
1 1 1    0   21   38 o  105.751   3.4534  113.746   7.2869  113.746   7.2869  113.746   7.2869  105.751   3.4534  105.751   3.4534 -0.000000 0.000000 
1 1 1    0   21   39 o   12.918   8.5804  -0.1012   5.6325  -0.1012   5.6325  -0.1012   5.6325   12.918   8.5804   12.918   8.5804 0.000000 0.000000 
1 1 1    0   21   40 o  122.489   3.0642  151.949   7.4961  151.949   7.4961  151.949   7.4961  122.489   3.0642  122.489   3.0642 -0.000000 0.000000 
1 1 1    0   21   41 o   56.111   5.1040   33.199   5.6387   33.199   5.6387   33.199   5.6387   56.111   5.1040   56.111   5.1040 0.000000 0.000000 
1 1 1    0   21   42 o  151.220   3.1096  231.789   9.3957  231.789   9.3957  231.789   9.3957  151.220   3.1096  151.220   3.1096 -0.000000 0.000000 
1 1 1    0   21   43 o   46.666   6.1246   23.897   5.5602   23.897   5.5602   23.897   5.5602   46.666   6.1246   46.666   6.1246 -0.000000 0.000000 
1 1 1    0   21   44 o   17.268   10.919   3.4626   7.8741   3.4626   7.8741   3.4626   7.8741   17.268   10.919   17.268   10.919 -0.000000 0.000000 
1 1 1    0   22    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   20 o   15.087   9.2157   2.6919   5.1599   2.6919   5.1599   2.6919   5.1599   15.087   9.2157   15.087   9.2157 0.000000 0.000000 
1 1 1    0   22   21 o   39.709   8.2861   18.414   5.8008   18.414   5.8008   18.414   5.8008   39.709   8.2861   39.709   8.2861 -0.000000 0.000000 
1 1 1    0   22   22 o   12.439   8.4753  -2.0987   6.1711  -2.0987   6.1711  -2.0987   6.1711   12.439   8.4753   12.439   8.4753 0.000000 0.000000 
1 1 1    0   22   23 o   18.627   10.363   5.5243   5.6356   5.5243   5.6356   5.5243   5.6356   18.627   10.363   18.627   10.363 -0.000000 0.000000 
1 1 1    0   22   24 o   47.060   6.1003   23.960   5.5876   23.960   5.5876   23.960   5.5876   47.060   6.1003   47.060   6.1003 -0.000000 0.000000 
1 1 1    0   22   25 o   53.953   5.2805   30.650   5.5980   30.650   5.5980   30.650   5.5980   53.953   5.2805   53.953   5.2805 -0.000000 0.000000 
1 1 1    0   22   26 o   18.743   10.338   5.6348   5.5422   5.6348   5.5422   5.6348   5.5422   18.743   10.338   18.743   10.338 0.000000 0.000000 
1 1 1    0   22   27 o   16.075   9.8426   3.2326   5.9157   3.2326   5.9157   3.2326   5.9157   16.075   9.8426   16.075   9.8426 -0.000000 0.000000 
1 1 1    0   22   28 o   90.009   3.7688   82.764   6.7588   82.764   6.7588   82.764   6.7588   90.009   3.7688   90.009   3.7688 -0.000000 0.000000 
1 1 1    0   22   29 o   7.8119   5.7974 -15.3876   6.0707 -15.3876   6.0707 -15.3876   6.0707   7.8119   5.7974   7.8119   5.7974 -0.000000 0.000000 
1 1 1    0   22   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   31 o   9.8676   7.1442  -9.5433   6.6627  -9.5433   6.6627  -9.5433   6.6627   9.8676   7.1442   9.8676   7.1442 0.000000 0.000000 
1 1 1    0   22   32 o   71.894   5.2188   54.124   7.4248   54.124   7.4248   54.124   7.4248   71.894   5.2188   71.894   5.2188 -0.000000 0.000000 
1 1 1    0   22   33 o   32.962   11.717   15.867   7.0201   15.867   7.0201   15.867   7.0201   32.962   11.717   32.962   11.717 -0.000000 0.000000 
1 1 1    0   22   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   22   36 o   16.151   10.745   0.6672   8.8951   0.6672   8.8951   0.6672   8.8951   16.151   10.745   16.151   10.745 0.000000 0.000000 
1 1 1    0   23    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    0   23   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0    0 o  690.834   10.644  4786.75  146.816  4889.95  212.067  4691.77  203.459  697.963   15.208  683.706   14.895 -0.000000 0.000000 
1 1 1    1    0    1 o  636.985   6.9296  4068.30   88.233  4077.74  125.054  4058.95  124.509  637.719   9.8100  636.251   9.7898 -0.000000 0.000000 
1 1 1    1    0    2 o  200.228   2.1890  401.168   8.7595  395.875   12.242  406.721   12.539  198.875   3.0795  201.581   3.1118 -0.000000 0.000000 
1 1 1    1    0    3 o  356.096   3.8729  1269.40   27.563  1254.32   38.532  1285.21   39.444  353.931   5.4463  358.261   5.5079 -0.000000 0.000000 
1 1 1    1    0    4 o  293.384   3.1965  861.677   18.745  857.537   26.379  865.901   26.642  292.673   4.5090  294.096   4.5319 0.000000 0.000000 
1 1 1    1    0    5 o  220.484   2.4157  486.483   10.645  492.965   15.220  480.275   14.894  221.922   3.4309  219.047   3.4016 0.000000 0.000000 
1 1 1    1    0    6 o  111.071   1.3028  123.474   2.8908  123.320   4.0237  123.638   4.1561  111.001   1.8135  111.141   1.8709 0.000000 0.000000 
1 1 1    1    0    7 o   19.700   3.1382   4.2879   1.0621   3.6883   1.3594   5.2273   1.7015   17.767   4.4261   21.632   4.4502 0.000000 0.000000 
1 1 1    1    0    8 o  162.677   2.2163  267.197   6.9174  273.185   8.7008  256.909   11.404  165.209   2.6348  160.145   3.5645 -0.000000 0.000000 
1 1 1    1    0    9 o  597.541   6.5045  3579.02   77.693  3580.99  109.947  3577.05  109.803  597.705   9.2023  597.377   9.1953 0.000000 0.000000 
1 1 1    1    0   10 o  559.161   6.0863  3132.27   68.011  3090.57   94.865  3176.38   97.554  555.339   8.5457  562.984   8.6686 -0.000000 0.000000 
1 1 1    1    0   11 o  392.871   4.2820  1545.51   33.625  1533.24   47.219  1558.13   47.894  391.290   6.0370  394.452   6.0742 -0.000000 0.000000 
1 1 1    1    0   12 o  228.017   2.5162  520.362   11.468  525.905   16.330  514.968   16.109  229.215   3.5640  226.818   3.5530 0.000000 0.000000 
1 1 1    1    0   13 o  105.501   1.4353  111.255   3.0114  113.251   4.5025  109.640   4.0508  106.352   2.1187  104.651   1.9369 -0.000000 0.000000 
1 1 1    1    0   14 o   32.043   4.4853   11.878   2.3576   12.926   2.9468   10.016   3.9297   35.179   4.2941   28.907   7.8762 0.000000 0.000000 
1 1 1    1    0   15 o   29.538   3.7077   10.035   1.8233   12.133   2.4202   7.2818   2.7727   34.271   3.6017   24.805   6.4818 0.000000 0.000000 
1 1 1    1    0   16 o  163.530   1.9069  267.698   6.2324  262.750   8.8051  272.666   8.8228  162.013   2.7191  165.047   2.6744 -0.000000 0.000000 
1 1 1    1    0   17 o  291.687   3.2071  851.908   18.699  855.499   26.471  848.331   26.419  292.302   4.5304  291.073   4.5408 0.000000 0.000000 
1 1 1    1    0   18 o   38.609   2.9306   14.858   2.1728   18.606   3.5181   12.548   2.7626   42.506   4.2139   34.713   4.0740 -0.000000 0.000000 
1 1 1    1    0   19 o  248.394   3.9014  618.633   19.359  617.316   27.192  619.986   27.566  248.130   5.4854  248.659   5.5491 0.000000 0.000000 
1 1 1    1    0   20 o  143.528   1.8080  206.301   5.1814  207.305   7.1803  205.211   7.4843  143.897   2.4966  143.159   2.6159 0.000000 0.000000 
1 1 1    1    0   21 o  170.368   2.4655  293.258   7.9366  298.636   9.7987  283.001   13.533  172.712   2.8384  168.024   4.0322 0.000000 0.000000 
1 1 1    1    0   22 o  214.652   2.4372  461.234   10.453  464.280   15.007  458.363   14.569  215.337   3.4865  213.966   3.4065 -0.000000 0.000000 
1 1 1    1    0   23 o  105.560   1.7508  111.297   3.6483  109.488   4.7871  113.802   5.6350  104.552   2.2918  106.567   2.6475 0.000000 0.000000 
1 1 1    1    0   24 f  561.082   6.1201  3155.28   68.600  3221.38   99.081  3094.42   95.074  566.708   8.7465  555.456   8.5627 -0.000000 0.000000 
1 1 1    1    0   25 f  116.975   2.1888  134.474   4.9228  146.872   8.3078  127.765   6.1112  121.026   3.4384  112.925   2.7093 0.000000 0.000000 
1 1 1    1    0   26 o  160.466   2.0142  257.727   6.4483  256.850   8.8546  258.716   9.4091  160.181   2.7658  160.752   2.9288 0.000000 0.000000 
1 1 1    1    0   27 o  509.009   5.5531  2594.34   56.479  2637.46   81.260  2554.04   78.555  513.094   7.9229  504.924   7.7830 -0.000000 0.000000 
1 1 1    1    0   28 o  375.512   4.1291  1411.57   30.987  1398.11   43.320  1425.68   44.344  373.681   5.7995  377.344   5.8789 0.000000 0.000000 
1 1 1    1    0   29 o  803.002   8.7585  6466.98  140.581  6430.81  197.676  6504.00  199.966  800.736   12.350  805.268   12.423 0.000000 0.000000 
1 1 1    1    0   30 f  339.737   3.7453  1155.35   25.432  1168.91   36.288  1142.26   35.652  341.696   5.3129  337.777   5.2803 0.000000 0.000000 
1 1 1    1    0   31 o   76.856   3.0400   59.239   4.5672   57.501   5.9116   61.812   7.1935   75.514   3.9369   78.198   4.6333 0.000000 0.000000 
1 1 1    1    0   32 o  368.198   4.6711  1363.53   29.918  1369.35   34.678  1346.60   59.163  369.893   4.6893  366.503   8.0800 0.000000 0.000000 
1 1 1    1    0   33 f   49.979   3.4862   26.113   3.3451   31.373   4.6886   20.659   4.7740   55.515   4.2728   44.442   5.5098 0.000000 0.000000 
1 1 1    1    0   34 o  492.859   5.3910  2430.71   53.067  2370.02   73.251  2497.75   76.983  486.398   7.5340  499.321   7.7129 -0.000000 0.000000 
1 1 1    1    0   35 o   62.210   4.6788   40.219   5.6725   42.634   7.8140   37.529   8.2478   64.396   6.1718   60.023   7.0338 -0.000000 0.000000 
1 1 1    1    0   36 o   72.297   2.8134   53.812   3.9574   61.785   5.3875   44.469   5.8320   78.366   3.4518   66.228   4.4437 0.000000 0.000000 
1 1 1    1    0   37 o  805.214   8.7862  6506.42  141.367  6619.30  203.326  6400.79  196.686  811.950   12.528  798.479   12.323 0.000000 0.000000 
1 1 1    1    0   38 o  176.016   2.8049  310.214   9.3026  310.960   16.102  309.840   11.397  176.120   4.5781  175.912   3.2419 0.000000 0.000000 
1 1 1    1    0   39 f  251.361   2.8885  631.393   14.492  654.459   21.183  611.098   19.871  255.667   4.1451  247.055   4.0239 -0.000000 0.000000 
1 1 1    1    0   40 o  484.668   6.4890  2372.17   59.947  2305.51  100.562  2408.92   74.663  479.093   10.506  490.242   7.6190 0.000000 0.000000 
1 1 1    1    0   41 o   95.911   3.3081   92.489   6.2950   95.357   9.3221   90.085   8.5347   97.262   4.8174   94.560   4.5351 -0.000000 0.000000 
1 1 1    1    0   42 o  125.323   2.2386  157.087   5.5971  166.874   8.1187  148.223   7.7267  129.044   3.1499  121.603   3.1819 -0.000000 0.000000 
1 1 1    1    0   43 o   88.261   2.6694   78.620   4.6702   75.430   6.8694   81.362   6.3685   86.552   3.9865   89.971   3.5512 -0.000000 0.000000 
1 1 1    1    0   44 o   21.319   7.7504   6.6051   4.3096   4.5734   6.2302   8.4691   5.9676   18.670   10.699   23.969   11.216 -0.000000 0.000000 
1 1 1    1    0   45 o  162.977   2.2966  266.096   7.4786  263.949   10.617  268.211   10.536  162.322   3.2733  163.633   3.2223 -0.000000 0.000000 
1 1 1    1    0   46 o  190.461   2.9359  366.935   10.816  377.487   13.791  350.064   17.436  194.120   3.5547  186.803   4.6736 -0.000000 0.000000 
1 1 1    1    0   47 o   72.322   3.0181   53.008   4.3251   50.206   6.1888   55.682   6.0469   70.399   4.4316   74.246   4.0984 -0.000000 0.000000 
1 1 1    1    0   48 f  134.965   2.9361  182.844   7.9047  182.039   10.990  183.707   11.377  134.665   4.0890  135.266   4.2146 0.000000 0.000000 
1 1 1    1    0   49 o   74.848   2.8203   56.417   4.1889   54.332   5.7174   58.834   6.1547   73.358   3.9205   76.338   4.0554 0.000000 0.000000 
1 1 1    1    0   50 o  171.423   2.2795  294.283   7.8070  289.181   10.892  299.674   11.196  169.895   3.2080  172.950   3.2394 0.000000 0.000000 
1 1 1    1    0   51 o  143.474   2.1589  204.808   6.1611  221.782   9.2641  191.347   8.2499  148.767   3.1167  138.182   2.9883 -0.000000 0.000000 
1 1 1    1    0   52 o  438.744   4.8359  1933.89   42.411  1938.80   60.109  1929.03   59.848  439.297   6.8452  438.192   6.8327 0.000000 0.000000 
1 1 1    1    0   53 o   28.869   6.9011   10.952   3.5929   12.006   4.8686   9.6927   5.3243   31.346   8.9689   26.391   10.491 0.000000 0.000000 
1 1 1    1    0   54 o   44.516   6.9633   22.650   5.4144   23.983   7.6339   21.300   7.6806   46.346   9.2701   42.685   10.393 -0.000000 0.000000 
1 1 1    1    0   55 o   68.861   2.8128   47.764   3.8370   43.552   5.2493   52.596   5.6225   65.572   4.0343   72.151   3.9207 0.000000 0.000000 
1 1 1    1    0   56 o  175.199   3.1641  306.277   11.008  291.676   14.667  325.107   16.656  170.463   4.3083  179.934   4.6351 0.000000 0.000000 
1 1 1    1    0   57 o  273.320   3.0987  748.037   16.907  771.760   24.672  727.035   23.215  277.389   4.4498  269.250   4.3135 -0.000000 0.000000 
1 1 1    1    0   58 o   78.379   3.1145   60.242   4.4638   57.470   5.3013   66.997   8.2745   75.510   3.5268   81.248   5.1343 0.000000 0.000000 
1 1 1    1    0   59 o  172.295   2.6551  301.130   8.8489  312.097   11.308  283.801   14.213  176.466   3.2063  168.123   4.2330 -0.000000 0.000000 
1 1 1    1    0   60 o  152.324   2.0883  232.497   6.3515  231.513   8.7959  233.570   9.1812  151.994   2.8958  152.655   3.0098 0.000000 0.000000 
1 1 1    1    0   61 o  144.968   2.0713  210.644   5.9999  211.904   8.4839  209.382   8.4863  145.404   2.9200  144.533   2.9385 0.000000 0.000000 
1 1 1    1    0   62 o   22.813   7.0495   7.3355   3.4923   5.0265   4.7533   10.044   5.1479   18.447   9.7472   27.178   10.187 0.000000 0.000000 
1 1 1    1    0   63 o  120.989   2.4298  147.313   5.6924  145.538   9.2220  148.405   7.2352  120.337   3.8404  121.640   2.9780 0.000000 0.000000 
1 1 1    1    0   64 o   94.863   2.2303   90.307   4.2185   94.126   6.0947   86.796   5.8448   96.792   3.1557   92.935   3.1525 0.000000 0.000000 
1 1 1    1    0   65 o   43.978   4.5688   20.535   3.6520   26.032   5.4120   15.939   4.9484   50.003   5.5292   37.952   7.2749 -0.000000 0.000000 
1 1 1    1    0   66 o  112.297   2.0966  126.562   4.7012  124.702   6.6305  128.442   6.6668  111.464   2.9790  113.130   2.9510 -0.000000 0.000000 
1 1 1    1    0   67 o   23.035   6.5979   7.2663   3.6407   11.995   5.0648   2.2101   5.2370   30.936   9.3974   15.135   9.2637 -0.000000 0.000000 
1 1 1    1    0   68 o   29.794   6.8969   11.496   3.6524   10.526   5.2048   12.436   5.1266   27.944   10.159   31.643   9.3310 -0.000000 0.000000 
1 1 1    1    0   69 o   43.943   4.3144   20.290   3.6620   22.019   5.3349   18.750   5.0358   45.586   6.0171   42.300   6.1848 -0.000000 0.000000 
1 1 1    1    0   70 o   32.979   6.4381   13.728   3.7660   17.318   5.2086   9.7955   5.4516   39.706   7.2371   26.251   10.650 -0.000000 0.000000 
1 1 1    1    0   71 f   11.516   5.4713  -3.2399   3.6806  -8.6909   5.3872   1.5318   5.0404   8.8310   6.3941   14.201   8.8801 -0.000000 0.000000 
1 1 1    1    0   72 o   18.015   6.9484   4.2930   3.8098   7.1689   5.2767   1.1614   5.5063   21.691   10.505   14.339   9.0973 0.000000 0.000000 
1 1 1    1    0   73 o   14.676   6.5035   1.6333   3.8329   1.5162   5.7321   1.7280   5.1548   14.880   9.3693   14.471   9.0222 -0.000000 0.000000 
1 1 1    1    0   74 o   35.684   6.5955   15.390   4.0672   13.470   5.6329   17.480   5.8788   32.549   9.9284   38.819   8.6851 0.000000 0.000000 
1 1 1    1    0   75 o  152.980   2.2745  235.263   6.9502  241.018   9.9823  229.849   9.6827  154.794   3.2275  151.166   3.2059 -0.000000 0.000000 
1 1 1    1    0   76 o   18.069   7.2530   4.1175   4.3116   0.6103   6.2445   7.3131   5.9606   14.541   9.4117   21.597   11.038 -0.000000 0.000000 
1 1 1    1    0   77 o   12.286   5.9392  -2.9994   4.4007  -0.7042   6.0877  -5.5114   6.3688   13.400   8.9082   11.172   7.8575 0.000000 0.000000 
1 1 1    1    0   78 o   92.159   2.7333   86.196   5.0131   89.928   7.0482   82.376   7.1318   94.227   3.7530   90.092   3.9747 -0.000000 0.000000 
1 1 1    1    0   79 o   15.846   7.0159   2.1385   4.4844   0.9289   6.1869   3.4774   6.5091   14.615   9.4280   17.077   10.393 0.000000 0.000000 
1 1 1    1    0   80 f   38.684   6.7637   18.118   4.5249   16.476   6.3170   19.848   6.4845   36.227   10.089   41.142   9.0111 0.000000 0.000000 
1 1 1    1    0   81 o   19.885   7.3351   4.3872   4.6312   11.189   6.5698  -2.3311   6.5294   26.949   11.791   12.822   8.7293 0.000000 0.000000 
1 1 1    1    0   82 o   12.447   6.0242  -2.7017   4.4707  -1.6405   6.6622  -3.5711   6.0300   13.337   8.9872   11.558   8.0246 -0.000000 0.000000 
1 1 1    1    0   83 o   12.428   6.0382  -3.0330   4.5905  -2.4311   6.6391  -3.5845   6.3542   12.899   8.7894   11.957   8.2817 -0.000000 0.000000 
1 1 1    1    0   84 o   14.393   6.6355  -0.6021   4.5512   3.5982   6.8915  -3.8510   6.0610   17.326   10.616   11.459   7.9637 -0.000000 0.000000 
1 1 1    1    0   85 o  125.107   2.5102  158.379   6.2614  161.313   9.1246  155.767   8.6080  126.171   3.6226  124.043   3.4758 -0.000000 0.000000 
1 1 1    1    0   86 o   18.112   7.8849   2.8834   5.7178   7.3946   8.1586  -1.4712   8.0157   21.492   12.270   14.733   9.9065 -0.000000 0.000000 
1 1 1    1    0   87 o   27.451   10.704   12.109   9.0268   20.613   13.266   4.7765   12.318   33.767   16.613   21.135   13.503 -0.000000 0.000000 
1 1 1    1    0   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    0   93 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1    0 o  260.456   2.8426  679.076   14.800  677.519   20.892  680.644   20.968  260.156   4.0175  260.755   4.0227 -0.000000 0.000000 
1 1 1    1    1    1 o   73.267   0.7656   53.511   1.1199   56.755   1.6435   50.698   1.5302   75.334   1.0908   71.201   1.0746 4.133667 1.531190 
1 1 1    1    1    2 o  270.333   2.0804  730.797   11.245  741.411   16.136  720.774   15.680  272.240   2.9635  268.426   2.9207 3.814270 4.160865 
1 1 1    1    1    3 o  229.301   1.7682  525.744   8.1067  518.701   11.308  533.193   11.628  227.721   2.4828  230.880   2.5182 -3.158463 3.536341 
1 1 1    1    1    4 o  403.951   3.1066  1632.95   25.097  1624.41   35.287  1641.70   35.702  402.882   4.3794  405.020   4.4074 -2.137054 6.213203 
1 1 1    1    1    5 o  622.843   4.7894  3886.12   59.657  3917.79   85.003  3855.38   83.745  625.339   6.7966  620.347   6.7498 4.992371 9.578815 
1 1 1    1    1    6 o  273.159   2.1054  746.265   11.500  754.875   16.446  738.026   16.088  274.701   2.9934  271.618   2.9614 3.081940 4.210752 
1 1 1    1    1    7 o  386.862   2.9747  1497.61   23.015  1504.74   32.712  1490.62   32.388  387.773   4.2179  385.951   4.1959 1.822327 5.949443 
1 1 1    1    1    8 o  299.111   2.3063  894.990   13.796  900.182   19.632  889.923   19.392  299.967   3.2723  298.254   3.2510 1.713348 4.612695 
1 1 1    1    1    9 o  322.091   2.4827  1037.91   15.993  1040.51   22.678  1035.35   22.557  322.491   3.5160  321.691   3.5061 0.8000488 4.965364 
1 1 1    1    1   10 o  258.412   2.1613  668.251   11.061  666.255   16.850  669.762   14.662  258.066   3.2646  258.758   2.8332 -0.6914978 4.322535 
1 1 1    1    1   11 o   67.177   1.1872   45.315   1.5683   46.170   2.0497   44.108   2.4356   67.946   1.5083   66.409   1.8338 1.536110 2.374412 
1 1 1    1    1   12 o  157.081   1.2728  246.747   3.9983  244.850   5.6079  248.708   5.7020  156.467   1.7920  157.695   1.8079 -1.227676 2.545588 
1 1 1    1    1   13 o  190.688   1.5107  363.638   5.7610  366.797   8.2163  360.583   8.0799  191.502   2.1452  189.873   2.1277 1.628891 3.021436 
1 1 1    1    1   14 o  385.137   2.9695  1484.36   22.873  1488.27   32.428  1480.49   32.266  385.642   4.2044  384.633   4.1944 1.008301 5.938911 
1 1 1    1    1   15 o  237.665   2.1467  564.568   10.197  578.755   14.747  551.568   14.117  240.523   3.0655  234.808   3.0060 5.715286 4.293430 
1 1 1    1    1   16 o  131.139   1.1608  171.708   3.0411  177.797   4.4323  166.292   4.1802  133.331   1.6622  128.946   1.6209 4.385498 2.321655 
1 1 1    1    1   17 f  277.937   2.1642  772.893   12.030  776.411   17.093  769.440   16.933  278.563   3.0681  277.311   3.0531 1.252716 4.328308 
1 1 1    1    1   18 o   73.051   1.3454   53.541   1.9558   51.570   2.8840   55.219   2.6613   71.802   2.0083   74.301   1.7909 -2.498817 2.690828 
1 1 1    1    1   19 o  217.754   1.9933  474.398   8.6796  478.608   12.410  470.368   12.143  218.698   2.8373  216.809   2.8005 1.888809 3.986644 
1 1 1    1    1   20 o  185.986   1.7434  346.082   6.4844  346.633   9.2255  345.545   9.1161  186.132   2.4782  185.840   2.4527 0.2913513 3.486714 
1 1 1    1    1   21 o  229.594   1.8189  527.314   8.3510  521.675   11.691  533.190   11.933  228.341   2.5600  230.846   2.5846 -2.505066 3.637813 
1 1 1    1    1   22 o  276.926   2.1671  767.360   12.002  762.711   16.871  772.124   17.077  276.078   3.0555  277.775   3.0738 -1.697205 4.334138 
1 1 1    1    1   23 o   66.090   1.9088   44.660   2.4656   35.215   3.5894   53.099   3.3927   59.324   3.0253   72.856   2.3284 -13.53214 3.817536 
1 1 1    1    1   24 o  167.214   1.4282  279.562   4.7751  274.674   6.6666  284.712   6.8428  165.713   2.0115  168.714   2.0279 -3.000427 2.856339 
1 1 1    1    1   25 o  353.615   2.9580  1253.44   20.760  1267.48   27.778  1235.68   31.243  355.881   3.9028  351.348   4.4461 4.533051 5.916059 
1 1 1    1    1   26 o  363.984   3.0404  1329.53   22.022  1367.00   29.933  1285.32   32.514  369.606   4.0493  358.363   4.5365 11.24359 6.080812 
1 1 1    1    1   27 o  448.439   4.0937  2017.01   33.280  2022.18   39.491  2004.33   61.817  449.540   4.3924  447.337   6.9095 2.203308 8.187407 
1 1 1    1    1   28 o  632.336   5.6134  4018.75   61.786  4031.92   71.592  3980.30  122.310  634.669   5.6401  630.002   9.7071 4.667603 11.22673 
1 1 1    1    1   29 o  377.559   3.3682  1436.25   22.269  1446.88   25.909  1406.21   43.565  380.312   3.4063  374.806   5.8117 5.506226 6.736384 
1 1 1    1    1   30 o  506.755   4.6297  2566.61   42.284  2560.36   49.919  2582.48   79.556  505.810   4.9346  507.701   7.8349 -1.890961 9.259383 
1 1 1    1    1   31 o  274.689   3.5340  754.842   19.415  754.842   19.415  ?   ?   274.689   3.5340  ?   ?       ?      ? 
1 1 1    1    1   32 o  318.867   2.8783  1018.41   15.930  1019.53   18.419  1015.07   31.731  319.258   2.8847  318.475   4.9816 0.7832336 5.756590 
1 1 1    1    1   33 f  408.086   3.6470  1671.08   25.873  1675.43   29.952  1658.27   51.353  409.227   3.6596  406.944   6.3096 2.283325 7.294066 
1 1 1    1    1   34 o  277.361   3.1212  769.576   17.314  769.576   17.314  ?   ?   277.361   3.1212  ?   ?       ?      ? 
1 1 1    1    1   35 o  219.481   2.0874  486.978   8.0347  492.601   9.3656  471.306   15.637  221.925   2.1101  217.036   3.6023 4.888885 4.174828 
1 1 1    1    1   36 o  487.079   4.0622  2380.75   39.305  2420.88   52.854  2331.11   58.788  491.722   5.3744  482.435   6.0929 9.287384 8.124467 
1 1 1    1    1   37 f  239.829   2.1097  576.529   10.045  585.173   13.472  565.706   15.075  241.863   2.7850  237.794   3.1698 4.068893 4.219455 
1 1 1    1    1   38 o  220.199   1.8343  484.357   8.0708  500.033   11.727  470.250   11.125  223.578   2.6226  216.819   2.5654 6.759216 3.668681 
1 1 1    1    1   39 o  316.474   2.4932  1001.19   15.768  1026.88   22.848  977.834   21.789  320.343   3.5661  312.605   3.4851 7.738220 4.986320 
1 1 1    1    1   40 o  115.496   1.5101  133.441   3.4874  136.952   4.9378  129.947   4.9261  117.012   2.1099  113.979   2.1610 3.032646 3.020214 
1 1 1    1    1   41 o  378.053   2.9549  1430.40   22.338  1447.01   31.939  1414.49   31.254  380.199   4.2004  375.907   4.1572 4.292633 5.909734 
1 1 1    1    1   42 o  163.070   2.2710  260.527   7.3069  233.990   9.4361  300.270   11.548  152.920   3.0853  173.220   3.3333 -20.30046 4.542005 
1 1 1    1    1   43 o  483.442   3.7492  2340.95   36.238  2380.45   52.080  2303.89   50.454  487.385   5.3428  479.499   5.2612 7.885986 7.498375 
1 1 1    1    1   44 o  331.642   2.6224  1100.72   17.389  1119.04   24.960  1083.45   24.239  334.319   3.7329  328.965   3.6841 5.354095 5.244775 
1 1 1    1    1   45 o  379.914   2.9787  1445.45   22.626  1469.40   32.497  1422.91   31.522  382.963   4.2429  376.865   4.1821 6.097565 5.957486 
1 1 1    1    1   46 o  306.332   2.4464  939.429   14.984  953.056   21.492  926.538   20.903  308.490   3.4833  304.174   3.4360 4.316010 4.892859 
1 1 1    1    1   47 o  135.696   1.5601  184.198   4.2334  187.964   6.0394  180.560   5.9358  137.059   2.2032  134.333   2.2094 2.726700 3.120163 
1 1 1    1    1   48 o  120.928   1.5393  146.258   3.7193  155.274   5.3203  137.641   5.2015  124.573   2.1354  117.283   2.2175 7.289307 3.078540 
1 1 1    1    1   49 o   71.755   2.0400   51.547   2.9271   52.958   4.1579   50.161   4.1214   72.730   2.8584   70.781   2.9114 1.948250 4.080061 
1 1 1    1    1   50 o   80.101   1.8444   64.126   2.9513   59.891   4.0912   68.720   4.2614   77.347   2.6447   82.855   2.5716 -5.507462 3.688881 
1 1 1    1    1   51 o   82.196   1.8001   67.648   2.9582   68.225   4.1378   67.045   4.2308   82.556   2.5060   81.836   2.5849 0.7196274 3.600266 
1 1 1    1    1   52 o  192.459   1.6914  370.563   6.5083  378.601   9.3480  363.002   9.0667  194.482   2.4033  190.435   2.3805 4.046982 3.382707 
1 1 1    1    1   53 o  256.593   2.2538  660.122   11.448  655.881   17.456  663.323   15.163  255.835   3.4116  257.351   2.9460 -1.515427 4.507561 
1 1 1    1    1   54 o  133.270   1.4617  177.605   3.8941  184.991   5.5967  170.673   5.4216  135.954   2.0583  130.586   2.0759 5.368103 2.923331 
1 1 1    1    1   55 o  130.363   1.4818  169.701   3.8580  177.444   5.6421  162.901   5.2873  133.148   2.1187  127.578   2.0722 5.570412 2.963617 
1 1 1    1    1   56 o  243.974   1.9852  595.544   9.6791  612.099   14.026  580.494   13.374  247.203   2.8370  240.745   2.7776 6.458344 3.970334 
1 1 1    1    1   57 o   52.277   2.4449   27.424   2.5542   26.754   3.6587   28.060   3.5673   51.651   3.5417   52.904   3.3715 -1.252739 4.889897 
1 1 1    1    1   58 o   77.748   1.7866   60.541   2.7779   61.489   3.9282   59.592   3.9288   78.358   2.5065   77.139   2.5466 1.219765 3.573231 
1 1 1    1    1   59 o  118.854   1.4650  141.394   3.4821  139.074   4.8964  143.767   4.9530  117.868   2.0771  119.840   2.0665 -1.972771 2.929970 
1 1 1    1    1   60 o  225.295   1.8664  508.349   8.4078  503.578   11.747  513.359   12.039  224.214   2.6196  226.375   2.6592 -2.161148 3.732725 
1 1 1    1    1   61 o  210.016   1.7700  441.747   7.4339  443.555   10.591  439.992   10.437  210.438   2.5164  209.595   2.4898 0.8433380 3.539990 
1 1 1    1    1   62 o  177.190   1.5885  314.323   5.6287  310.623   7.8810  318.175   8.0418  176.127   2.2373  178.253   2.2557 -2.126114 3.177087 
1 1 1    1    1   63 o   79.490   1.7355   63.285   2.7572   63.161   3.8260   63.419   3.9768   79.412   2.4090   79.569   2.4990 -0.1569290 3.471053 
1 1 1    1    1   64 o   76.230   1.8039   58.259   2.7478   57.393   3.9542   59.067   3.8212   75.679   2.6125   76.782   2.4883 -1.103271 3.607892 
1 1 1    1    1   65 o  114.281   1.4804  130.653   3.3817  126.812   4.6845  134.834   4.8868  112.529   2.0815  116.032   2.1058 -3.502670 2.960876 
1 1 1    1    1   66 o  125.752   1.4586  158.336   3.6681  155.813   5.1389  160.957   5.2374  124.731   2.0600  126.772   2.0657 -2.041504 2.917267 
1 1 1    1    1   67 o   51.493   2.5353   26.691   2.6053   28.601   3.6738   24.758   3.6951   53.359   3.4425   49.626   3.7230 3.733501 5.070684 
1 1 1    1    1   68 o   76.053   1.8337   58.003   2.7874   60.875   3.9682   55.205   3.9163   77.915   2.5465   74.190   2.6393 3.724770 3.667499 
1 1 1    1    1   69 o   37.593   3.5239   14.328   2.6266   16.796   3.7715   12.002   3.6601   40.774   4.6248   34.411   5.3182 6.363148 7.047824 
1 1 1    1    1   70 o   65.673   2.0994   43.315   2.7572   42.955   3.8653   43.687   3.9342   65.397   2.9553   65.949   2.9827 -0.5515518 4.198839 
1 1 1    1    1   71 o   95.458   1.6338   91.421   3.1155   97.149   4.4306   85.818   4.3818   98.424   2.2508   92.492   2.3687 5.931686 3.267558 
1 1 1    1    1   72 o   39.901   3.6936   16.807   2.7686   12.055   3.9564   21.368   3.8756   33.837   6.0661   45.965   4.2158 -12.12788 7.387215 
1 1 1    1    1   73 o   46.857   3.0265   22.242   2.8334   22.599   3.9407   21.859   4.0769   47.261   4.1691   46.452   4.3882 0.8087845 6.052913 
1 1 1    1    1   74 o   79.447   1.9376   63.510   3.0775   65.599   4.3500   61.416   4.3544   80.763   2.6931   78.130   2.7866 2.633018 3.875296 
1 1 1    1    1   75 o   17.218   4.9779   0.3054   2.9257  -2.8208   4.0896   3.5823   4.1871   13.892   6.3861   20.543   7.6377 -6.651211 9.955740 
1 1 1    1    1   76 o   94.652   1.8578   90.136   3.5153   87.142   4.8921   93.333   5.0548   93.027   2.6294   96.277   2.6251 -3.249260 3.715510 
1 1 1    1    1   77 o   32.887   4.9978   11.795   3.1967   13.340   4.5747   10.320   4.4687   35.137   6.7507   30.638   7.3715 4.499340 9.995516 
1 1 1    1    1   78 o   63.424   2.6485   40.988   3.3420   46.010   4.7470   36.052   4.7059   67.344   3.5244   59.503   3.9543 7.841122 5.297020 
1 1 1    1    1   79 o   64.899   2.5574   42.865   3.3168   43.844   4.6358   41.838   4.7475   65.685   3.5288   64.113   3.7024 1.572067 5.114743 
1 1 1    1    1   80 o   19.730   5.4908   2.7478   3.2054   3.6941   4.4755   1.7513   4.5929   20.768   7.8573   18.691   7.6718 2.077320 10.98152 
1 1 1    1    1   81 o   35.308   4.7012   13.623   3.2224   15.842   4.4819   11.248   4.6364   38.885   5.7631   31.731   7.4292 7.154222 9.402445 
1 1 1    1    1   82 o   28.897   5.3693   9.3624   3.1906   11.532   4.5428   7.2500   4.4821   32.191   7.2330   25.602   7.9374 6.589087 10.73865 
1 1 1    1    1   83 o   38.160   4.4036   15.638   3.2271   19.064   4.6189   12.371   4.5107   42.801   5.3958   33.519   6.9608 9.281792 8.807172 
1 1 1    1    1   84 o   37.169   4.5570   14.854   3.3162   14.085   4.6103   15.678   4.7736   35.854   6.6782   38.484   6.2020 -2.629417 9.113914 
1 1 1    1    1   85 o   32.698   5.1473   12.142   3.3016   9.5080   4.7134   14.680   4.6260   28.839   7.9293   36.557   6.5656 -7.718283 10.29470 
1 1 1    1    1   86 o   78.064   2.9390   63.273   4.4837   66.146   5.8413   59.151   6.9955   80.493   3.6284   75.635   4.6245 4.857605 5.878065 
1 1 1    1    1   87 o   44.662   8.1247   25.119   7.3318   29.468   10.787   21.384   9.9960   48.481   11.319   40.842   11.658 7.638809 16.24932 
1 1 1    1    1   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    1   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2    0 o  436.571   4.7832  1906.44   41.695  1857.40   57.354  1961.42   60.720  430.631   6.6628  442.512   6.8646 -0.000000 0.000000 
1 1 1    1    2    1 o  287.111   2.2171  824.586   12.731  819.120   17.882  830.202   18.127  286.147   3.1247  288.076   3.1463 -1.928467 4.434278 
1 1 1    1    2    2 o  349.943   2.6949  1225.08   18.858  1212.75   26.396  1237.93   26.952  348.147   3.7909  351.740   3.8312 -3.593231 5.389716 
1 1 1    1    2    3 o  285.656   2.2000  816.298   12.569  814.549   17.740  818.060   17.811  285.349   3.1084  285.963   3.1142 -0.6140747 4.400056 
1 1 1    1    2    4 o   52.366   1.0655   28.023   1.0918   23.176   1.6230   32.029   1.4757   48.139   1.6857   56.592   1.3038 -8.453579 2.131083 
1 1 1    1    2    5 o  167.521   1.3133  280.632   4.3998  283.246   6.2789  278.110   6.1670  168.288   1.8655  166.755   1.8491 1.532578 2.626682 
1 1 1    1    2    6 o  367.947   2.8321  1354.64   20.840  1348.42   29.321  1360.98   29.627  367.095   3.9936  368.799   4.0166 -1.704041 5.664135 
1 1 1    1    2    7 o  212.874   1.6532  453.228   7.0381  451.046   9.9047  455.454   10.003  212.356   2.3321  213.391   2.3438 -1.034851 3.306361 
1 1 1    1    2    8 o  548.858   4.2189  3016.32   46.309  3037.61   65.942  2995.60   65.047  550.767   5.9864  546.950   5.9464 3.817078 8.437796 
1 1 1    1    2    9 o  454.935   3.4996  2071.52   31.841  2081.79   45.216  2061.43   44.847  456.052   4.9573  453.818   4.9410 2.233704 6.999207 
1 1 1    1    2   10 o  275.951   2.1332  761.713   11.773  765.935   16.745  757.588   16.555  276.707   3.0257  275.195   3.0079 1.511292 4.266432 
1 1 1    1    2   11 o   78.795   1.2342   61.222   1.9020   66.143   3.0749   58.172   2.4207   81.323   1.8906   76.267   1.5870 5.055893 2.468361 
1 1 1    1    2   12 o  410.629   3.1599  1687.45   25.950  1696.08   36.874  1678.97   36.527  411.669   4.4786  409.589   4.4590 2.080109 6.319860 
1 1 1    1    2   13 o  189.658   1.5057  359.694   5.7105  363.990   8.1627  355.576   7.9918  190.766   2.1394  188.549   2.1193 2.217484 3.011411 
1 1 1    1    2   14 o  147.391   1.2296  217.209   3.6238  220.232   5.1905  214.334   5.0616  148.391   1.7489  146.391   1.7288 2.000244 2.459168 
1 1 1    1    2   15 o  143.522   1.2172  205.947   3.4932  209.671   4.9999  202.397   4.8825  144.789   1.7266  142.255   1.7161 2.533691 2.434394 
1 1 1    1    2   16 o  113.048   1.0958  127.812   2.4774  128.889   3.5178  126.752   3.4896  113.520   1.5494  112.576   1.5499 0.9448395 2.191540 
1 1 1    1    2   17 o  217.409   1.8510  473.844   7.9904  481.048   10.722  464.845   11.983  219.279   2.4448  215.540   2.7799 3.738892 3.701979 
1 1 1    1    2   18 o  264.706   2.2249  703.189   11.719  722.376   15.920  680.496   17.314  268.671   2.9628  260.742   3.3201 7.928986 4.449859 
1 1 1    1    2   19 o  187.929   1.7611  353.013   6.6151  343.756   9.1606  363.101   9.5628  185.358   2.4710  190.501   2.5099 -5.142410 3.522179 
1 1 1    1    2   20 o  134.358   1.4591  182.512   3.5649  185.301   4.2531  175.926   6.5367  136.112   1.5623  132.605   2.4647 3.507355 2.918176 
1 1 1    1    2   21 o  212.557   1.9670  451.565   7.2214  451.077   8.3251  453.046   14.514  212.356   1.9602  212.759   3.4108 -0.4026184 3.933928 
1 1 1    1    2   22 o   88.013   2.0623   77.485   3.6302   77.485   3.6302  ?   ?    88.013   2.0623  ?   ?       ?      ? 
1 1 1    1    2   23 o  385.705   3.4395  1494.48   23.089  1499.38   26.750  1480.16   45.722  387.082   3.4553  384.328   5.9483 2.754761 6.879076 
1 1 1    1    2   24 f  454.216   4.0353  2080.87   32.086  2096.45   37.328  2036.79   62.786  457.677   4.0780  450.754   6.9645 6.922546 8.070616 
1 1 1    1    2   25 o   99.131   1.9574   98.285   3.8808   98.285   3.8808  ?   ?    99.131   1.9574  ?   ?       ?      ? 
1 1 1    1    2   26 o  170.881   1.6836  292.033   5.7539  292.033   5.7539  ?   ?   170.881   1.6836  ?   ?       ?      ? 
1 1 1    1    2   27 o  487.013   4.3257  2386.43   36.786  2399.10   42.714  2350.07   72.379  489.664   4.3615  484.363   7.4715 5.300659 8.651410 
1 1 1    1    2   28 f  289.162   2.6081  843.070   13.215  850.271   15.385  822.810   25.807  291.564   2.6384  286.761   4.4997 4.803162 5.216161 
1 1 1    1    2   29 o  161.959   2.0146  262.340   6.5258  262.340   6.5258  ?   ?   161.959   2.0146  ?   ?       ?      ? 
1 1 1    1    2   30 o  521.540   4.6250  2745.49   42.298  2769.45   49.269  2678.33   82.484  526.073   4.6827  517.006   7.9771 9.067566 9.249950 
1 1 1    1    2   31 o   82.986   1.8087   68.675   2.5884   68.475   2.9802   69.290   5.2224   82.746   1.8008   83.227   3.1374 -0.4818115 3.617495 
1 1 1    1    2   32 o  365.429   3.2695  1343.87   20.883  1351.95   24.264  1320.80   41.011  367.622   3.3001  363.236   5.6452 4.385529 6.539016 
1 1 1    1    2   33 o  502.310   4.4703  2535.63   39.104  2544.78   45.324  2508.98   77.343  504.271   4.4941  500.349   7.7289 3.921814 8.940502 
1 1 1    1    2   34 f  389.694   3.4738  1537.79   23.870  1558.13   27.921  1482.56   46.014  394.630   3.5377  384.757   5.9795 9.872467 6.947670 
1 1 1    1    2   35 o  168.501   2.4573  283.998   8.2812  283.998   8.2812  ?   ?   168.501   2.4573  ?   ?       ?      ? 
1 1 1    1    2   36 o  250.506   2.3379  629.797   10.190  631.839   11.803  623.821   20.192  251.335   2.3481  249.678   4.0436 1.657242 4.675888 
1 1 1    1    2   37 f  347.722   3.1395  1214.32   18.993  1218.62   22.002  1201.76   37.626  349.009   3.1521  346.434   5.4305 2.574799 6.279008 
1 1 1    1    2   38 o  325.455   2.9541  1065.43   16.757  1071.00   19.438  1049.32   33.067  327.189   2.9704  323.720   5.1073 3.468750 5.908292 
1 1 1    1    2   39 o  140.644   1.8517  195.118   4.7790  191.081   5.6886  204.800   8.8105  138.217   2.0579  143.072   3.0791 -4.855255 3.703428 
1 1 1    1    2   40 o  375.344   3.1593  1414.07   23.577  1446.97   31.878  1374.35   35.029  380.201   4.1922  370.488   4.7275 9.712921 6.318514 
1 1 1    1    2   41 o  217.499   2.5997  473.448   11.309  476.924   16.018  469.994   15.968  218.295   3.6689  216.702   3.6842 1.592667 5.199458 
1 1 1    1    2   42 o   93.451   1.7430   87.404   3.2554   88.419   4.5352   86.324   4.6758   94.013   2.4120   92.890   2.5168 1.122398 3.485993 
1 1 1    1    2   43 o  111.392   1.5963  124.229   3.5524  130.771   5.0197  117.664   5.0281  114.333   2.1952  108.450   2.3182 5.883469 3.192620 
1 1 1    1    2   44 o   64.313   2.3995   41.206   3.0772   38.885   4.1606   44.008   4.5721   62.325   3.3379   66.301   3.4480 -3.976017 4.798963 
1 1 1    1    2   45 o  159.792   1.7010  254.117   5.3808  264.910   8.2926  246.269   7.0716  162.700   2.5484  156.883   2.2538 5.816147 3.402049 
1 1 1    1    2   46 o  213.185   1.8233  454.788   7.7734  460.990   11.065  448.745   10.923  214.620   2.5779  211.750   2.5791 2.869583 3.646542 
1 1 1    1    2   47 o  116.482   2.2367  136.193   5.1565  111.838   7.1764  162.189   7.4142  105.678   3.3954  127.286   2.9124 -21.60883 4.473376 
1 1 1    1    2   48 o  244.143   2.0041  596.699   9.7858  600.152   13.866  593.273   13.813  244.847   2.8315  243.439   2.8371 1.407776 4.008275 
1 1 1    1    2   49 o  190.788   1.6868  364.262   6.4360  368.500   9.1683  360.144   9.0369  191.882   2.3890  189.694   2.3820 2.187531 3.373610 
1 1 1    1    2   50 o  112.892   1.5192  127.413   3.4285  132.367   4.9384  122.804   4.7635  115.009   2.1470  110.776   2.1501 4.232773 3.038470 
1 1 1    1    2   51 o  121.028   1.4867  146.617   3.5979  149.155   5.0671  144.036   5.1096  122.086   2.0752  119.970   2.1295 2.115456 2.973460 
1 1 1    1    2   52 o  323.155   2.5542  1046.22   16.503  1063.28   23.684  1030.12   23.009  325.710   3.6357  320.600   3.5884 5.109528 5.108352 
1 1 1    1    2   53 o   46.343   2.8794   21.900   2.6123   26.693   3.6634   16.943   3.7260   51.604   3.5495   41.082   4.5349 10.52169 5.758796 
1 1 1    1    2   54 o  130.510   1.4529  170.213   3.7894  179.044   5.4789  162.115   5.2466  133.751   2.0482  127.270   2.0612 6.481018 2.905806 
1 1 1    1    2   55 o  119.661   1.4629  143.309   3.5002  143.281   4.9001  143.338   5.0015  119.650   2.0477  119.672   2.0897 -0.2170563E-01 2.925706 
1 1 1    1    2   56 o   95.647   1.5421   91.574   2.9500   92.086   4.1883   91.070   4.1557   95.913   2.1834   95.382   2.1784 0.5306931 3.084283 
1 1 1    1    2   57 o  208.049   1.7552  433.280   7.3016  441.656   10.465  425.336   10.192  210.007   2.4917  206.092   2.4727 3.914291 3.510396 
1 1 1    1    2   58 o  317.790   2.5094  1012.59   15.946  1026.64   22.827  999.193   22.284  319.938   3.5675  315.642   3.5300 4.296173 5.018703 
1 1 1    1    2   59 o  165.157   1.5343  273.043   5.0676  276.581   7.2247  269.616   7.1100  166.209   2.1734  164.104   2.1663 2.105591 3.068635 
1 1 1    1    2   60 o  170.597   1.5559  291.289   5.3074  295.824   7.6009  286.974   7.4143  171.891   2.2110  169.303   2.1897 2.588806 3.111742 
1 1 1    1    2   61 o  164.547   1.5329  271.087   5.0445  274.318   7.1464  267.879   7.1216  165.525   2.1587  163.569   2.1769 1.955765 3.065808 
1 1 1    1    2   62 o   66.060   2.0036   43.771   2.6448   45.453   3.7163   42.045   3.7648   67.350   2.7589   64.769   2.9063 2.581482 4.007271 
1 1 1    1    2   63 o   18.961   4.9573   2.7570   2.5342   3.9023   3.5244   1.5309   3.6466   20.552   7.0742   17.370   6.9465 3.181931 9.914603 
1 1 1    1    2   64 o  117.325   1.4467  137.667   3.3925  142.951   4.9025  132.812   4.6994  119.482   2.0516  115.167   2.0402 4.314522 2.893346 
1 1 1    1    2   65 o  236.698   1.9408  561.500   9.1856  571.063   13.158  552.409   12.829  238.661   2.7566  234.735   2.7327 3.925079 3.881566 
1 1 1    1    2   66 o   76.139   1.8384   58.117   2.7992   58.336   3.9334   57.893   3.9845   76.285   2.5781   75.992   2.6216 0.2930527 3.676878 
1 1 1    1    2   67 o  174.442   1.5866  304.784   5.5341  310.904   7.9265  298.964   7.7302  176.149   2.2499  172.735   2.2376 3.413498 3.173161 
1 1 1    1    2   68 o   89.621   1.6852   80.537   3.0198   81.368   4.2372   79.680   4.3050   90.094   2.3515   89.149   2.4145 0.9452057 3.370369 
1 1 1    1    2   69 o   46.335   2.8819   21.635   2.6697   21.280   3.7153   22.015   3.8388   45.945   4.0432   46.726   4.1078 -0.7808151 5.763828 
1 1 1    1    2   70 o   55.924   2.4044   31.464   2.6869   29.800   3.7815   33.161   3.8183   54.423   3.4742   57.424   3.3247 -3.001484 4.808713 
1 1 1    1    2   71 o   78.922   1.8524   62.491   2.9208   63.660   4.2452   61.440   4.0248   79.617   2.6660   78.228   2.5725 1.389175 3.704746 
1 1 1    1    2   72 o   77.022   1.9131   59.555   2.9337   67.543   4.2305   52.156   4.0718   82.010   2.5793   72.035   2.8263 9.975296 3.826281 
1 1 1    1    2   73 o  134.879   1.5613  182.358   4.2086  187.467   6.0951  177.704   5.8182  136.678   2.2297  133.080   2.1860 3.597488 3.122535 
1 1 1    1    2   74 o   75.448   2.0368   57.241   3.0692   61.604   4.4190   53.174   4.2661   78.233   2.8242   72.664   2.9355 5.568687 4.073527 
1 1 1    1    2   75 o  125.424   1.6120  158.064   4.0437  158.662   5.7126  157.463   5.7246  125.664   2.2730  125.185   2.2865 0.4789581 3.224026 
1 1 1    1    2   76 o   93.091   1.8933   87.310   3.5248   88.469   4.9899   86.155   4.9796   93.712   2.6624   92.470   2.6926 1.241821 3.786567 
1 1 1    1    2   77 o   22.459   5.2600   4.2231   3.1406  -0.2644   4.3903   8.9257   4.4943   16.472   7.1589   28.445   7.7084 -11.97275 10.51995 
1 1 1    1    2   78 o  162.343   1.6995  265.150   5.5154  273.241   7.9452  257.625   7.6624  164.727   2.4116  159.958   2.3951 4.768860 3.398913 
1 1 1    1    2   79 o   25.169   5.5575   6.6494   3.3215   10.016   4.6496   3.1411   4.7465   29.937   7.7184   20.400   7.9980 9.536715 11.11497 
1 1 1    1    2   80 o   91.463   1.9144   84.463   3.5016   84.320   4.9862   84.602   4.9185   91.380   2.7283   91.546   2.6864 -0.1663513 3.828862 
1 1 1    1    2   81 o   15.674   4.8827  -1.7045   3.1355   1.7155   4.4641  -5.0343   4.4049   18.368   7.5554   12.980   6.1871 5.388524 9.765474 
1 1 1    1    2   82 o   40.739   4.0747   17.640   3.1402   12.698   4.3214   23.168   4.5708   34.121   6.5668   47.357   4.8259 -13.23562 8.149364 
1 1 1    1    2   83 o   66.037   2.5843   44.430   3.4103   44.802   4.9322   44.090   4.7206   66.279   3.7208   65.795   3.5874 0.4839859 5.168525 
1 1 1    1    2   84 o   43.487   3.8176   19.776   3.3159   20.898   4.6892   18.654   4.6896   44.777   5.2361   42.196   5.5569 2.580547 7.635180 
1 1 1    1    2   85 o   40.078   4.7631   18.070   3.5844   12.079   5.1188   23.833   5.0209   32.454   7.9405   47.702   5.2628 -15.24836 9.526188 
1 1 1    1    2   86 o   20.189   5.9486   1.6132   4.0992   4.0786   5.6942  -1.0389   5.9057   22.263   8.7515   18.116   8.0594 4.146692 11.89712 
1 1 1    1    2   87 o   58.650   8.1899   0.0000   0.0000  ?   ?    38.422   9.6068  ?   ?    58.650   8.1899      ?      ? 
1 1 1    1    2   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    2   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3    0 o   48.326   2.0487   23.294   1.9519   20.646   2.5904   26.772   2.9688   45.159   2.8925   51.494   2.9020 -0.000000 0.000000 
1 1 1    1    3    1 o  222.649   1.8292  493.702   7.8864  487.412   9.9442  504.364   12.947  220.753   2.2523  224.545   2.8829 -3.792297 3.658455 
1 1 1    1    3    2 o  476.180   3.8042  2272.20   35.177  2279.32   44.725  2260.67   56.961  477.221   4.6860  475.138   5.9942 2.083405 7.608467 
1 1 1    1    3    3 o  197.375   1.5849  391.050   6.0953  396.020   7.8125  383.317   9.7442  198.988   1.9631  195.762   2.4888 3.226105 3.169817 
1 1 1    1    3    4 o  363.117   2.8859  1323.62   20.401  1338.26   26.098  1300.64   32.711  365.733   3.5680  360.501   4.5369 5.231689 5.771795 
1 1 1    1    3    5 o  150.019   1.2376  222.457   3.5428  216.590   4.3680  233.739   6.0569  147.164   1.4841  152.874   1.9810 -5.710129 2.475247 
1 1 1    1    3    6 o  312.946   2.4904  980.789   15.117  983.807   19.186  975.848   24.550  313.600   3.0590  312.292   3.9307 1.307861 4.980752 
1 1 1    1    3    7 o  267.611   2.4445  721.274   11.934  728.294   14.249  704.781   21.840  269.832   2.6403  265.389   4.1148 4.443329 4.889033 
1 1 1    1    3    8 o  232.772   2.0943  538.693   8.3614  535.589   9.5957  548.485   17.042  231.408   2.0733  234.135   3.6394 -2.727371 4.188584 
1 1 1    1    3    9 o   23.002   2.7678   8.8894   1.0382   11.273   1.1703   0.0772   2.2500   33.574   1.7429   12.431   5.2542 21.14313 5.535677 
1 1 1    1    3   10 o  339.943   3.0234  1158.70   17.849  1160.91   20.648  1152.17   35.500  340.653   3.0307  339.232   5.2324 1.420685 6.046750 
1 1 1    1    3   11 o  191.769   1.7533  366.662   5.7929  365.507   6.6665  370.223   11.705  191.168   1.7436  192.369   3.0424 -1.200912 3.506653 
1 1 1    1    3   12 o  461.553   4.1119  2127.38   32.698  2120.86   37.633  2147.43   66.047  460.325   4.0877  462.782   7.1359 -2.456268 8.223748 
1 1 1    1    3   13 o  146.693   1.4143  214.644   3.5753  214.067   4.1154  216.419   7.2195  146.301   1.4065  147.085   2.4542 -0.7837830 2.828640 
1 1 1    1    3   14 o  270.994   2.4327  733.116   11.376  731.300   13.104  738.671   22.919  270.370   2.4233  271.617   4.2190 -1.246552 4.865407 
1 1 1    1    3   15 o   85.451   1.2227   74.081   1.8273   75.228   2.1291   70.875   3.5605   86.729   1.2275   84.172   2.1150 2.556473 2.445395 
1 1 1    1    3   16 o  259.919   2.3412  676.208   10.536  676.205   12.165  676.219   21.080  259.978   2.3395  259.859   4.0561 0.1190186 4.682476 
1 1 1    1    3   17 o  116.978   1.3131  137.363   2.6551  137.845   3.0655  135.915   5.3121  117.399   1.3056  116.557   2.2788 0.8423691 2.626290 
1 1 1    1    3   18 o  183.351   1.7242  335.675   5.4510  335.030   6.2776  337.649   10.990  183.017   1.7150  183.686   2.9916 -0.6695557 3.448310 
1 1 1    1    3   19 o  169.782   1.6297  287.861   4.7643  287.368   5.4833  289.381   9.6246  169.503   1.6175  170.062   2.8297 -0.5589905 3.259384 
1 1 1    1    3   20 o  186.428   1.8021  345.372   6.0323  342.454   7.0934  352.996   11.466  185.032   1.9168  187.823   3.0523 -2.790741 3.604256 
1 1 1    1    3   21 o  368.980   3.2934  1366.32   21.114  1369.45   24.436  1357.08   41.947  369.938   3.3027  368.022   5.6990 1.915436 6.586820 
1 1 1    1    3   22 o  339.692   3.0349  1159.82   17.958  1164.81   20.821  1145.32   35.490  341.207   3.0510  338.176   5.2472 3.030823 6.069750 
1 1 1    1    3   23 o   96.367   1.5229   91.765   2.7190   89.974   3.2620   95.841   4.9217   94.848   1.7196   97.885   2.5140 -3.036179 3.045857 
1 1 1    1    3   24 o  378.034   3.3762  1429.58   22.084  1428.84   25.485  1431.80   44.245  377.919   3.3718  378.149   5.8502 -0.2297974 6.752346 
1 1 1    1    3   25 o   81.285   1.5643   65.805   2.1386   65.572   2.4342   66.596   4.4777   80.973   1.5031   81.596   2.7438 -0.6229019 3.128559 
1 1 1    1    3   26 o  272.310   2.5368  737.151   12.370  731.430   14.524  752.264   23.606  270.421   2.6855  274.199   4.3046 -3.777985 5.073608 
1 1 1    1    3   27 o  169.563   2.3494  287.565   7.9674  287.565   7.9674  ?   ?   169.563   2.3494  ?   ?       ?      ? 
1 1 1    1    3   28 o  576.965   5.1372  3326.05   51.145  3317.98   58.917  3350.73  103.026  575.786   5.1162  578.144   8.9101 -2.358582 10.27449 
1 1 1    1    3   29 o  241.374   2.2207  585.083   9.3239  587.447   10.801  578.168   18.471  242.354   2.2283  240.395   3.8419 1.959229 4.441346 
1 1 1    1    3   30 o  247.032   2.2802  608.069   9.6868  605.802   11.136  615.116   19.637  246.110   2.2624  247.953   3.9597 -1.842636 4.560490 
1 1 1    1    3   31 o  303.532   2.8168  917.963   15.355  913.116   18.073  930.542   29.115  302.133   2.9909  304.931   4.7741 -2.798157 5.633625 
1 1 1    1    3   32 o  243.651   2.2537  593.771   10.982  593.771   10.982  ?   ?   243.651   2.2537  ?   ?       ?      ? 
1 1 1    1    3   33 o  267.262   3.4742  714.650   18.570  714.650   18.570  ?   ?   267.262   3.4742  ?   ?       ?      ? 
1 1 1    1    3   34 o  747.149   6.6556  5603.43   86.120  5603.47   99.461  5603.31  172.147  747.859   6.6497  746.440   11.531 1.418335 13.31118 
1 1 1    1    3   35 o  216.770   2.0772  469.981   9.0054  469.981   9.0054  ?   ?   216.770   2.0772  ?   ?       ?      ? 
1 1 1    1    3   36 o  717.928   6.3879  5187.55   79.734  5202.44   92.334  5143.86  158.117  720.614   6.4066  715.241   11.053 5.372498 12.77586 
1 1 1    1    3   37 o  162.572   1.7951  266.545   5.0600  268.760   5.8583  260.038   10.041  163.926   1.7869  161.218   3.1140 2.708099 3.590271 
1 1 1    1    3   38 o  155.775   1.7668  242.676   4.7721  242.614   5.5131  242.864   9.5301  155.748   1.7699  155.802   3.0584 -0.5400085E-01 3.533610 
1 1 1    1    3   39 o  200.167   1.9934  404.799   6.9861  409.114   8.1343  392.668   13.639  202.242   2.0110  198.092   3.4425 4.150528 3.986898 
1 1 1    1    3   40 o  215.394   2.1648  467.410   8.4912  472.034   10.126  456.457   15.585  217.227   2.3308  213.561   3.6487 3.666077 4.329660 
1 1 1    1    3   41 o  237.170   2.2548  569.353   9.4011  576.639   10.977  549.297   18.211  240.090   2.2860  234.249   3.8872 5.840637 4.509518 
1 1 1    1    3   42 o  162.551   2.0450  251.508   6.2783  303.398   11.260  228.096   7.5632  174.112   3.2335  150.991   2.5045 23.12074 4.090005 
1 1 1    1    3   43 o  145.836   1.6359  213.626   4.7347  220.278   6.3722  205.428   7.0744  148.386   2.1472  143.287   2.4686 5.098969 3.271754 
1 1 1    1    3   44 o  197.304   1.8610  385.747   7.1968  408.391   11.517  371.243   9.2179  201.994   2.8509  192.614   2.3929 9.379715 3.722047 
1 1 1    1    3   45 o  191.745   1.6826  367.521   6.4489  379.551   9.3178  356.461   8.9346  194.753   2.3922  188.737   2.3669 6.015625 3.365274 
1 1 1    1    3   46 o  347.085   2.7222  1206.32   18.891  1227.37   27.147  1186.55   26.304  350.015   3.8780  344.154   3.8215 5.860352 5.444498 
1 1 1    1    3   47 o   86.069   1.7052   74.092   2.9335   72.955   4.0657   75.328   4.2367   85.381   2.3809   86.757   2.4417 -1.375908 3.410347 
1 1 1    1    3   48 o  174.124   1.8422  301.795   6.3955  325.760   9.5113  282.018   8.6404  180.397   2.6362  167.852   2.5738 12.54410 3.684312 
1 1 1    1    3   49 o  258.807   2.0898  670.516   10.815  681.312   15.487  660.240   15.109  260.838   2.9687  256.776   2.9421 4.062195 4.179593 
1 1 1    1    3   50 o  248.673   2.0179  619.060   10.034  627.829   14.342  610.650   14.045  250.396   2.8638  246.949   2.8436 3.447220 4.035804 
1 1 1    1    3   51 o   90.201   1.6195   81.443   2.9191   81.611   4.0460   81.260   4.2156   90.300   2.2403   90.103   2.3393 0.1977005 3.239044 
1 1 1    1    3   52 o  241.519   1.9730  583.963   9.5287  593.214   13.637  575.135   13.320  243.386   2.8014  239.652   2.7791 3.734787 3.946062 
1 1 1    1    3   53 o  219.356   1.8268  481.331   8.0095  495.502   11.576  468.318   11.093  222.448   2.6021  216.264   2.5648 6.183853 3.653601 
1 1 1    1    3   54 o  184.101   1.6152  339.271   5.9470  342.049   8.4361  336.526   8.3849  184.850   2.2819  183.351   2.2866 1.498627 3.230370 
1 1 1    1    3   55 o   85.581   1.6172   73.262   2.7636   72.324   3.7918   74.325   4.0363   85.000   2.2305   86.163   2.3422 -1.163445 3.234359 
1 1 1    1    3   56 o   39.820   3.1644   16.196   2.4679   19.624   3.4529   12.616   3.5285   44.222   3.9041   35.419   4.9812 8.803505 6.328808 
1 1 1    1    3   57 o  256.381   2.0646  658.424   10.585  667.659   15.144  649.604   14.800  258.136   2.9333  254.626   2.9063 3.509537 4.129268 
1 1 1    1    3   58 o  103.545   1.4926  107.473   3.0867  113.001   4.3393  101.809   4.3918  106.248   2.0420  100.842   2.1775 5.405891 2.985234 
1 1 1    1    3   59 f  123.450   1.4452  152.651   3.5659  156.776   5.0036  148.394   5.0833  125.148   1.9991  121.751   2.0876 3.396828 2.890393 
1 1 1    1    3   60 o   92.852   1.5334   86.326   2.8467   86.722   3.9823   85.913   4.0707   93.071   2.1394   92.632   2.1972 0.4384689 3.066749 
1 1 1    1    3   61 o   93.997   1.5571   88.503   2.9259   90.019   4.1017   86.932   4.1750   94.819   2.1629   93.175   2.2404 1.644180 3.114108 
1 1 1    1    3   62 o   63.619   1.9870   40.519   2.5268   38.821   3.5136   42.338   3.6364   62.239   2.8227   64.999   2.7973 -2.759617 3.973969 
1 1 1    1    3   63 o   91.867   1.5471   84.544   2.8400   89.173   4.0325   79.988   4.0004   94.365   2.1366   89.368   2.2381 4.997612 3.094261 
1 1 1    1    3   64 o   71.066   1.8829   50.649   2.6659   50.932   3.6203   50.315   3.9401   71.290   2.5392   70.842   2.7809 0.4480057 3.765770 
1 1 1    1    3   65 o   20.407   4.8651   3.6681   2.4732   1.5539   3.4718   5.8466   3.5241   17.050   6.7917   23.764   6.9677 -6.714506 9.730215 
1 1 1    1    3   66 o   84.731   1.6553   71.896   2.8033   75.602   4.0160   68.375   3.9148   86.861   2.3117   82.601   2.3697 4.259850 3.310513 
1 1 1    1    3   67 o   51.129   2.5554   26.191   2.6081   24.251   3.5741   28.401   3.8146   49.109   3.6389   53.149   3.5886 -4.040066 5.110706 
1 1 1    1    3   68 o  153.946   1.5076  237.525   4.6410  238.697   6.5142  236.317   6.6138  154.335   2.1104  153.557   2.1535 0.7782288 3.015213 
1 1 1    1    3   69 o   61.776   2.2110   38.715   2.7053   42.475   3.7069   34.431   3.9569   65.040   2.8497   58.511   3.3814 6.529785 4.422051 
1 1 1    1    3   70 o   70.951   1.9381   50.462   2.7428   45.474   3.8000   55.886   3.9628   67.288   2.8237   74.613   2.6556 -7.325294 3.876261 
1 1 1    1    3   71 o   95.964   1.6261   92.258   3.1184   88.781   4.3059   96.093   4.5222   94.067   2.2888   97.861   2.3105 -3.793877 3.252215 
1 1 1    1    3   72 o   47.980   2.9973   23.382   2.8632   25.615   4.0193   21.081   4.0799   50.347   3.9916   45.612   4.4724 4.734230 5.994559 
1 1 1    1    3   73 o   78.398   1.9461   61.824   3.0506   63.614   4.3253   60.052   4.3032   79.533   2.7192   77.263   2.7847 2.269440 3.892153 
1 1 1    1    3   74 o   56.765   2.6838   32.612   3.0374   36.178   4.3618   29.255   4.2321   59.803   3.6468   53.727   3.9385 6.076309 5.367591 
1 1 1    1    3   75 o   91.759   1.8356   84.722   3.3672   83.772   4.6839   85.739   4.8441   91.234   2.5670   92.285   2.6246 -1.051147 3.671200 
1 1 1    1    3   76 o   42.340   3.7236   18.537   3.1331   16.183   4.4274   20.899   4.4343   39.557   5.5963   45.124   4.9135 -5.567436 7.447213 
1 1 1    1    3   77 f   49.403   3.2316   24.995   3.1927   25.151   4.4929   24.836   4.5378   49.569   4.5320   49.238   4.6081 0.3310661 6.463270 
1 1 1    1    3   78 o   25.443   5.6690   7.0087   3.2245   6.3536   4.4813   7.7120   4.6433   24.416   7.9807   26.470   8.0533 -2.054131 11.33792 
1 1 1    1    3   79 o   31.609   5.0694   11.056   3.2502   14.472   4.5371   7.4555   4.6582   37.153   6.1060   26.066   8.0940 11.08697 10.13883 
1 1 1    1    3   80 o   24.840   5.5576   6.7308   3.0901   6.9038   4.2716   6.5409   4.4755   25.082   7.7433   24.598   7.9744 0.4838829 11.11528 
1 1 1    1    3   81 o   47.407   3.4273   23.307   3.2338   20.656   4.5552   26.002   4.5916   44.594   5.1075   50.220   4.5715 -5.625832 6.854553 
1 1 1    1    3   82 o   44.206   3.5437   20.139   3.1253   18.341   4.2821   22.188   4.5719   42.081   5.0880   46.332   4.9339 -4.251701 7.087323 
1 1 1    1    3   83 o   24.125   5.6023   6.1157   3.2308   3.8483   4.5579   8.4053   4.5803   20.916   7.9247   27.333   7.9209 -6.416956 11.20453 
1 1 1    1    3   84 o  121.844   1.7312  149.849   4.2180  147.377   5.8951  152.442   6.0378  120.818   2.4397  122.869   2.4570 -2.050407 3.462489 
1 1 1    1    3   85 o   28.238   6.0667   9.1419   3.7244   9.1690   5.1410   9.1119   5.4028   28.291   8.4474   28.184   8.7099 0.1068802 12.13343 
1 1 1    1    3   86 o   60.653   3.6874   38.463   4.4711   39.302   6.2853   37.603   6.3616   61.370   5.1208   59.936   5.3070 1.433556 7.374763 
1 1 1    1    3   87 o   71.415   5.2527   56.642   7.2540   72.293   10.298   41.226   10.220   82.267   6.2588   60.564   8.4375 21.70258 10.50539 
1 1 1    1    3   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    3   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4    0 o  320.312   4.9540  1028.33   31.697  1015.63   44.309  1041.65   45.363  318.287   6.9679  322.336   7.0441 0.000000 0.000000 
1 1 1    1    4    1 o  116.787   1.2409  136.841   2.7466  137.768   3.3872  135.064   4.6931  117.369   1.4430  116.206   2.0193 1.162773 2.481897 
1 1 1    1    4    2 o  367.876   3.2954  1348.48   21.052  1342.25   24.315  1367.15   42.076  366.275   3.3192  369.477   5.6940 -3.201630 6.590829 
1 1 1    1    4    3 o  320.657   2.8619  1027.77   15.914  1026.55   18.382  1031.43   31.793  320.337   2.8692  320.976   4.9526 -0.6392212 5.723700 
1 1 1    1    4    4 o  228.744   2.0515  524.956   8.1538  526.503   9.4374  520.401   16.194  229.433   2.0567  228.054   3.5504 1.379120 4.103100 
1 1 1    1    4    5 o  140.842   1.4138  197.673   3.6978  196.446   4.4591  200.373   6.6171  140.150   1.5908  141.534   2.3376 -1.383377 2.827589 
1 1 1    1    4    6 o   76.104   1.0751   56.163   1.3905   54.661   1.5812   61.285   2.9204   73.931   1.0694   78.278   1.8654 -4.346794 2.150159 
1 1 1    1    4    7 o   60.686   1.2552   36.876   1.3533   36.925   1.5848   36.745   2.6002   60.763   1.3041   60.610   2.1451 0.1533051 2.510381 
1 1 1    1    4    8 o  248.151   2.2303  612.775   9.4995  609.598   10.907  622.757   19.332  246.864   2.2091  249.438   3.8751 -2.573730 4.460600 
1 1 1    1    4    9 o  214.928   2.0670  458.467   8.2800  452.063   9.9971  472.456   14.776  212.579   2.3514  217.277   3.4002 -4.698303 4.134032 
1 1 1    1    4   10 o  376.510   3.3675  1409.80   21.727  1400.36   24.921  1439.70   44.365  374.062   3.3311  378.958   5.8535 -4.895905 6.734940 
1 1 1    1    4   11 o  216.971   1.9619  472.127   7.3922  473.226   8.5524  468.882   14.699  217.504   1.9660  216.437   3.3957 1.067001 3.923795 
1 1 1    1    4   12 o  333.867   2.9845  1111.48   17.143  1106.83   19.712  1125.93   34.732  332.566   2.9636  335.168   5.1813 -2.601501 5.968979 
1 1 1    1    4   13 o   33.289   2.5860   12.957   1.2934   14.253   1.4634   8.3280   2.7648   37.748   1.9383   28.830   4.7951 8.917892 5.172020 
1 1 1    1    4   14 o  172.939   1.6226  297.528   4.8159  295.949   5.5289  302.494   9.8040  172.013   1.6071  173.865   2.8194 -1.852554 3.245298 
1 1 1    1    4   15 o  235.869   2.1373  555.734   8.7091  554.744   10.040  558.745   17.507  235.488   2.1317  236.250   3.7051 -0.7618256 4.274533 
1 1 1    1    4   16 o  347.945   3.1021  1214.98   18.750  1217.67   21.698  1207.06   37.262  348.828   3.1101  347.061   5.3683 1.766266 6.204112 
1 1 1    1    4   17 o  221.109   2.0197  486.983   7.6795  484.912   8.8274  493.429   15.573  220.177   2.0046  222.040   3.5069 -1.862854 4.039391 
1 1 1    1    4   18 o  272.758   2.4565  742.955   11.569  741.416   13.332  747.647   23.280  272.239   2.4485  273.276   4.2594 -1.037811 4.912999 
1 1 1    1    4   19 o  273.179   2.4625  744.708   11.602  742.698   13.361  750.871   23.397  272.478   2.4517  273.879   4.2714 -1.400574 4.925009 
1 1 1    1    4   20 o  200.700   1.8580  404.926   6.5013  407.010   7.5421  398.896   12.825  201.728   1.8694  199.673   3.2116 2.054764 3.716045 
1 1 1    1    4   21 o  499.972   4.4530  2496.75   38.392  2489.83   44.210  2518.00   77.430  498.776   4.4318  501.168   7.7250 -2.392365 8.905973 
1 1 1    1    4   22 o  228.337   2.0874  520.639   8.2364  519.753   9.4957  523.333   16.551  227.963   2.0827  228.711   3.6182 -0.7480469 4.174860 
1 1 1    1    4   23 o  314.577   2.8335  980.323   15.215  971.505   17.408  1008.85   31.312  311.652   2.7929  317.502   4.9310 -5.850677 5.667055 
1 1 1    1    4   24 o  502.599   4.4751  2521.60   38.780  2514.36   44.649  2543.83   78.243  501.286   4.4535  503.913   7.7636 -2.626312 8.950237 
1 1 1    1    4   25 o  219.318   2.0301  479.372   7.6773  477.681   8.8377  484.572   15.499  218.546   2.0219  220.089   3.5210 -1.543503 4.060287 
1 1 1    1    4   26 o   58.730   1.9452   34.289   1.9717   34.085   2.2694   34.917   3.9820   58.379   1.9437   59.081   3.3699 -0.7019844 3.890310 
1 1 1    1    4   27 o  325.361   2.9201  1059.10   16.462  1059.04   19.012  1059.30   32.904  325.385   2.9215  325.337   5.0569 0.4815674E-01 5.840159 
1 1 1    1    4   28 o  402.728   3.6037  1614.82   24.944  1606.85   28.660  1639.74   50.649  400.773   3.5756  404.683   6.2579 -3.909912 7.207406 
1 1 1    1    4   29 o  559.597   5.0013  3110.98   47.889  3087.34   54.876  3186.46   98.071  555.414   4.9401  563.781   8.6976 -8.367126 10.00265 
1 1 1    1    4   30 o  509.355   4.5477  2584.40   39.789  2571.26   45.704  2625.53   80.863  506.889   4.5083  511.821   7.8995 -4.932068 9.095453 
1 1 1    1    4   31 o  359.366   3.2253  1290.24   20.013  1287.99   23.064  1297.07   40.260  358.811   3.2139  359.920   5.5929 -1.108826 6.450588 
1 1 1    1    4   32 o  416.513   3.7366  1722.91   26.628  1710.06   30.513  1763.96   54.537  413.409   3.6904  419.618   6.4984 -6.208496 7.473169 
1 1 1    1    4   33 f  520.190   4.6379  2710.61   41.767  2710.32   48.221  2711.48   83.573  520.371   4.6333  520.008   8.0358 0.3629150 9.275826 
1 1 1    1    4   34 o  108.973   1.8347  120.799   3.7625  125.027   4.6424  112.705   6.4231  111.805   2.0761  106.142   3.0257 5.663681 3.669494 
1 1 1    1    4   35 o  122.352   2.4586  149.743   6.0163  149.743   6.0163  ?   ?   122.352   2.4586  ?   ?       ?      ? 
1 1 1    1    4   36 o  316.245   3.0437  1005.98   18.262  1016.81   22.573  985.453   31.070  318.771   3.5407  313.719   4.9519 5.051971 6.087483 
1 1 1    1    4   37 o  355.550   3.2063  1268.37   19.793  1271.21   22.897  1259.98   39.370  356.439   3.2119  354.662   5.5503 1.777313 6.412656 
1 1 1    1    4   38 o  366.208   3.3000  1342.85   20.930  1342.92   24.168  1342.64   41.854  366.342   3.2986  366.074   5.7167 0.2687683 6.600066 
1 1 1    1    4   39 o  103.826   1.8233  108.362   3.2255  108.837   3.6997  106.858   6.5854  104.314   1.7733  103.339   3.1863 0.9758987 3.646545 
1 1 1    1    4   40 o  230.740   2.2072  537.900   8.9036  543.441   10.358  522.221   17.424  233.077   2.2220  228.403   3.8144 4.674316 4.414361 
1 1 1    1    4   41 o   66.017   2.5810   43.384   2.8111   43.197   3.1743   44.065   6.0516   65.709   2.4154   66.325   4.5621 -0.6164017 5.162093 
1 1 1    1    4   42 o  254.490   2.3863  652.463   10.580  656.761   12.274  640.039   20.869  256.201   2.3954  252.778   4.1279 3.423019 4.772595 
1 1 1    1    4   43 o  254.424   2.3998  646.713   10.516  645.292   12.103  651.090   21.240  253.942   2.3830  254.906   4.1662 -0.9647675 4.799597 
1 1 1    1    4   44 o  288.842   2.3768  836.879   13.338  841.547   16.984  829.365   21.546  289.942   2.9289  287.741   3.7440 2.201691 4.753538 
1 1 1    1    4   45 o  185.559   1.7599  344.852   6.4700  346.573   8.5939  342.601   9.8299  186.103   2.3089  185.014   2.6565 1.089279 3.519702 
1 1 1    1    4   46 o   52.832   2.4257   27.963   2.5614   28.159   3.5668   27.754   3.6807   53.025   3.3633   52.639   3.4962 0.3863144 4.851319 
1 1 1    1    4   47 o  350.635   2.7441  1231.79   19.239  1249.34   27.582  1215.16   26.848  353.061   3.9061  348.209   3.8552 4.852264 5.488226 
1 1 1    1    4   48 o  173.400   1.5689  300.899   5.4408  304.605   7.7201  297.241   7.6691  174.462   2.2125  172.339   2.2250 2.122513 3.137840 
1 1 1    1    4   49 o  205.609   1.7363  423.157   7.1400  425.043   10.136  421.299   10.059  206.063   2.4594  205.154   2.4517 0.9088898 3.472670 
1 1 1    1    4   50 o  128.640   1.4165  165.443   3.6418  161.785   5.0369  169.449   5.2717  127.152   1.9806  130.127   2.0256 -2.974716 2.833021 
1 1 1    1    4   51 o  195.579   1.8139  382.581   7.0128  385.507   10.788  380.439   9.2288  196.208   2.7491  194.949   2.3670 1.259293 3.627705 
1 1 1    1    4   52 o  235.806   1.9235  556.835   9.0709  553.500   12.750  560.254   12.908  235.092   2.7118  236.520   2.7287 -1.427841 3.846982 
1 1 1    1    4   53 o   87.471   1.6155   76.737   2.8193   79.144   3.8919   74.080   4.0896   88.920   2.1884   86.021   2.3771 2.899086 3.231054 
1 1 1    1    4   54 o  131.367   1.4175  172.616   3.7233  177.256   5.3422  168.232   5.1920  133.082   2.0071  129.651   2.0023 3.431534 2.835078 
1 1 1    1    4   55 o   45.124   2.6877   20.449   2.4231   21.168   3.3950   19.702   3.4596   45.937   3.6952   44.310   3.9039 1.627857 5.375398 
1 1 1    1    4   56 o  226.690   1.8663  514.679   8.4614  518.034   12.020  511.383   11.913  227.421   2.6427  225.958   2.6361 1.463638 3.732698 
1 1 1    1    4   57 o  117.231   1.4381  137.582   3.3709  141.663   4.7780  133.537   4.7565  118.964   2.0082  115.499   2.0591 3.465355 2.876223 
1 1 1    1    4   58 o  266.396   2.1320  711.273   11.359  712.630   16.070  709.917   16.058  266.650   3.0134  266.141   3.0168 0.5088196 4.263988 
1 1 1    1    4   59 o  148.133   1.4637  219.673   4.3365  219.736   6.1143  219.609   6.1513  148.155   2.0635  148.112   2.0766 0.4374695E-01 2.927454 
1 1 1    1    4   60 o   56.125   2.2499   31.749   2.5104   33.527   3.4316   29.701   3.6821   57.835   2.9668   54.415   3.3834 3.419659 4.499880 
1 1 1    1    4   61 o   38.080   3.2030   14.582   2.4379   14.632   3.3917   14.530   3.5066   38.150   4.4452   38.009   4.6127 0.1408997 6.406049 
1 1 1    1    4   62 o  186.491   1.6234  348.324   6.0550  346.697   8.5225  349.984   8.6042  186.052   2.2904  186.930   2.3014 -0.8785095 3.246897 
1 1 1    1    4   63 o   88.295   1.5861   78.135   2.7991   79.800   3.9157   76.396   4.0027   89.260   2.1934   87.329   2.2917 1.930595 3.172239 
1 1 1    1    4   64 o   39.492   3.1478   15.706   2.4859   15.753   3.4858   15.657   3.5460   39.556   4.4062   39.429   4.4967 0.1266937 6.295648 
1 1 1    1    4   65 o   54.356   2.3022   29.682   2.4999   31.345   3.5391   28.027   3.5318   55.881   3.1667   52.830   3.3426 3.051212 4.604420 
1 1 1    1    4   66 o   54.567   2.3533   29.920   2.5669   30.211   3.5832   29.613   3.6790   54.844   3.2667   54.290   3.3883 0.5538521 4.706537 
1 1 1    1    4   67 o  186.544   1.6294  348.844   6.0791  349.948   8.5905  347.737   8.6039  186.840   2.2989  186.247   2.3098 0.5931396 3.258849 
1 1 1    1    4   68 o   55.532   2.2805   30.993   2.5319   29.883   3.5564   32.134   3.6054   54.520   3.2615   56.543   3.1882 -2.022995 4.560907 
1 1 1    1    4   69 o  102.392   1.5314  105.098   3.1360  104.968   4.4209  105.229   4.4492  102.329   2.1601  102.455   2.1713 -0.1258774 3.062790 
1 1 1    1    4   70 o   72.274   1.9256   52.514   2.7814   53.768   3.8922   51.204   3.9761   73.165   2.6599   71.383   2.7850 1.781197 3.851182 
1 1 1    1    4   71 o   79.177   1.8572   62.951   2.9405   61.904   4.1134   64.046   4.2051   78.505   2.6198   79.850   2.6331 -1.344719 3.714442 
1 1 1    1    4   72 o   29.761   4.6844   9.5453   2.7303   11.456   3.8444   7.6012   3.8783   32.913   6.0679   26.609   7.1382 6.304754 9.368783 
1 1 1    1    4   73 o   69.666   2.1237   48.890   2.9586   50.143   4.2200   47.678   4.1489   70.546   2.9910   68.786   3.0158 1.760223 4.247476 
1 1 1    1    4   74 o  109.437   1.6675  120.404   3.6459  120.667   5.0460  120.117   5.2736  109.576   2.3025  109.299   2.4125 0.2768250 3.334928 
1 1 1    1    4   75 o   94.408   1.7952   89.796   3.3868   91.363   4.7205   88.133   4.8619   95.272   2.4774   93.543   2.5988 1.729614 3.590403 
1 1 1    1    4   76 o   80.092   2.0878   64.721   3.3416   63.384   4.6152   66.194   4.8446   79.235   2.9124   80.950   2.9923 -1.715477 4.175644 
1 1 1    1    4   77 o   41.889   3.8701   18.452   3.1847   21.669   4.4235   14.990   4.5887   45.903   4.8184   37.876   6.0575 8.026276 7.740187 
1 1 1    1    4   78 o   56.793   2.9641   33.108   3.3536   35.959   4.7036   30.161   4.7828   59.356   3.9622   54.230   4.4098 5.126431 5.928284 
1 1 1    1    4   79 o   49.261   3.2478   24.940   3.1984   23.904   4.4789   26.017   4.5687   48.202   4.6459   50.320   4.5397 -2.117317 6.495680 
1 1 1    1    4   80 o   57.066   2.8198   33.496   3.1880   38.871   4.5260   28.204   4.4913   61.734   3.6657   52.398   4.2857 9.335392 5.639557 
1 1 1    1    4   81 o   54.020   2.9571   29.948   3.1890   31.432   4.4625   28.399   4.5589   55.437   4.0248   52.602   4.3334 2.834969 5.914157 
1 1 1    1    4   82 o   54.711   2.8324   30.644   3.0974   31.105   4.3269   30.160   4.4359   55.158   3.9223   54.263   4.0873 0.8950806 5.664844 
1 1 1    1    4   83 o   86.967   2.0328   76.601   3.5356   76.854   5.0261   76.353   4.9746   87.105   2.8851   86.829   2.8646 0.2763443 4.065666 
1 1 1    1    4   84 o   93.969   1.9824   89.516   3.7199   89.993   5.1278   88.985   5.4045   94.271   2.7197   93.668   2.8849 0.6027069 3.964782 
1 1 1    1    4   85 o   62.999   3.4914   40.415   4.3402   50.995   6.6257   32.462   5.7443   70.182   4.7204   55.816   5.1457 14.36659 6.982873 
1 1 1    1    4   86 o   60.139   4.1929   38.332   5.0247   37.756   6.8037   39.022   7.4527   59.780   5.6906   60.497   6.1595 -0.7167549 8.385854 
1 1 1    1    4   87 o   80.636   7.0918   87.506   8.9521  124.296   11.788   37.382   13.760  108.632   5.4257   52.641   13.105 55.99115 14.18356 
1 1 1    1    4   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    4   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5    0 o  315.991   4.2888  1004.83   26.034  1014.77   32.689  987.600   43.047  318.254   5.1387  313.727   6.8680 0.000000 0.000000 
1 1 1    1    5    1 o  107.391   1.0956  115.215   2.3511  118.481   3.4127  112.264   3.2436  108.838   1.5678  105.944   1.5308 2.893379 2.191175 
1 1 1    1    5    2 o   52.505   0.8581   27.243   0.8166   26.807   0.9643   28.345   1.5349   51.774   0.9313   53.235   1.4416 -1.461536 1.716290 
1 1 1    1    5    3 o  174.166   1.4265  302.630   4.7892  300.418   6.0077  306.486   7.9327  173.304   1.7333  175.029   2.2661 -1.725510 2.852987 
1 1 1    1    5    4 o  244.510   1.9643  597.287   9.2799  594.553   11.686  601.952   15.267  243.775   2.3970  245.245   3.1126 -1.470703 3.928631 
1 1 1    1    5    5 o  304.586   2.4403  925.784   14.323  917.992   17.954  939.425   23.754  302.869   2.9639  306.302   3.8776 -3.432678 4.880619 
1 1 1    1    5    6 o  119.884   1.0655  144.538   2.4710  146.941   3.1344  140.592   4.0164  121.211   1.2930  118.557   1.6939 2.653648 2.130963 
1 1 1    1    5    7 o  232.953   1.8704  544.440   8.4662  549.184   10.790  536.841   13.656  234.294   2.3026  231.613   2.9481 2.681259 3.740771 
1 1 1    1    5    8 o  254.836   2.0398  652.442   10.123  661.454   12.967  638.377   16.199  257.119   2.5215  252.553   3.2070 4.566330 4.079532 
1 1 1    1    5    9 o   97.348   1.0094   94.701   1.8760   94.510   2.3276   95.054   3.1692   97.211   1.1972   97.485   1.6255 -0.2743378 2.018748 
1 1 1    1    5   10 o  360.828   2.8655  1310.47   20.194  1336.67   26.042  1270.97   31.981  365.427   3.5632  356.231   4.4888 9.195923 5.731079 
1 1 1    1    5   11 o  190.292   1.5589  362.050   5.7361  361.497   7.2369  362.983   9.4076  190.106   1.9034  190.479   2.4695 -0.3731232 3.117884 
1 1 1    1    5   12 o  122.518   1.5452  150.131   3.7864  150.131   3.7864  ?   ?   122.518   1.5452  ?   ?       ?      ? 
1 1 1    1    5   13 o  487.776   4.4419  2391.61   39.299  2400.26   46.668  2370.54   72.869  489.561   4.7663  485.991   7.4969 3.569824 8.883782 
1 1 1    1    5   14 o  192.211   1.8120  370.345   6.3059  371.358   7.4763  367.846   11.738  192.684   1.9400  191.738   3.0610 0.9463348 3.623999 
1 1 1    1    5   15 o  149.318   1.4557  224.352   3.7722  225.727   4.3669  220.310   7.4875  150.233   1.4534  148.402   2.5227 1.831482 2.911424 
1 1 1    1    5   16 o  246.766   2.2304  608.068   9.5054  606.916   10.955  611.576   19.119  246.326   2.2237  247.207   3.8671 -0.8809967 4.460872 
1 1 1    1    5   17 f  340.705   3.0495  1156.18   17.873  1150.85   20.546  1172.74   36.234  339.172   3.0288  342.238   5.2937 -3.065704 6.098961 
1 1 1    1    5   18 o  173.014   1.6847  296.523   5.2081  293.065   6.1009  305.814   9.9996  171.181   1.7820  174.848   2.8595 -3.666641 3.369337 
1 1 1    1    5   19 o  128.236   1.3691  163.172   2.9931  162.009   3.4241  166.939   6.1623  127.279   1.3451  129.192   2.3849 -1.913322 2.738114 
1 1 1    1    5   20 o  335.600   3.0062  1120.52   17.329  1114.50   19.903  1139.38   35.234  333.795   2.9813  337.404   5.2213 -3.609314 6.012493 
1 1 1    1    5   21 o  527.942   4.7003  2781.35   42.755  2772.16   49.204  2809.69   86.381  526.342   4.6742  529.543   8.1562 -3.200745 9.400603 
1 1 1    1    5   22 o  179.586   1.7091  324.689   5.3341  326.884   6.1804  318.279   10.561  180.791   1.7093  178.380   2.9603 2.410889 3.418282 
1 1 1    1    5   23 o  296.866   3.7668  881.681   22.364  881.681   22.364  ?   ?   296.866   3.7668  ?   ?       ?      ? 
1 1 1    1    5   24 o  346.728   3.1853  1202.61   19.947  1202.14   23.591  1203.81   37.355  346.655   3.4027  346.801   5.3857 -0.1460876 6.370572 
1 1 1    1    5   25 o  360.098   3.2200  1298.91   20.109  1300.27   23.241  1294.86   40.105  360.533   3.2232  359.664   5.5754 0.8692017 6.440005 
1 1 1    1    5   26 o  216.004   2.0230  463.895   7.4932  461.277   8.5986  472.158   15.277  214.760   2.0019  217.249   3.5161 -2.488861 4.046046 
1 1 1    1    5   27 o  266.492   2.4977  707.559   11.947  703.886   14.056  717.117   22.675  265.277   2.6492  267.708   4.2350 -2.431641 4.995372 
1 1 1    1    5   28 o   64.151   1.9971   39.157   2.1838   37.465   2.4781   45.041   4.6207   61.204   2.0244   67.098   3.4432 -5.893719 3.994277 
1 1 1    1    5   29 o  403.347   3.6162  1619.02   25.035  1609.99   28.743  1647.43   50.959  401.140   3.5827  405.554   6.2827 -4.413971 7.232413 
1 1 1    1    5   30 o   84.797   1.7892   74.606   2.5446   77.015   2.9204   67.008   5.1854   87.753   1.6640   81.841   3.1680 5.912163 3.578390 
1 1 1    1    5   31 o  156.567   1.7802  247.437   5.3473  253.427   6.7205  237.101   8.8279  159.179   2.1110  153.954   2.8671 5.224960 3.560380 
1 1 1    1    5   32 o  155.012   1.7272  240.014   4.8270  239.577   5.7003  241.123   9.0749  154.771   1.8415  155.252   2.9226 -0.4811707 3.454404 
1 1 1    1    5   33 o  370.309   3.3340  1371.92   21.347  1371.11   24.627  1374.36   42.816  370.188   3.3262  370.430   5.7792 -0.2423706 6.668062 
1 1 1    1    5   34 o  117.797   1.9765  138.789   4.6566  138.789   4.6566  ?   ?   117.797   1.9765  ?   ?       ?      ? 
1 1 1    1    5   35 o  242.895   2.3352  588.837   10.190  586.941   12.002  593.732   19.286  242.228   2.4774  243.562   3.9592 -1.333725 4.670398 
1 1 1    1    5   36 o  187.886   2.0370  344.590   7.0418  332.052   8.3701  374.962   13.027  182.195   2.2970  193.576   3.3648 -11.38115 4.074054 
1 1 1    1    5   37 o  101.861   1.8261  103.838   3.1961  103.874   3.6765  103.728   6.4665  101.908   1.8039  101.815   3.1756 0.9339142E-01 3.652186 
1 1 1    1    5   38 o  195.863   2.0537  388.964   7.7016  402.553   9.6844  365.582   12.703  200.597   2.4139  191.129   3.3231 9.468140 4.107338 
1 1 1    1    5   39 o   48.842   3.1235   21.865   2.7042   19.809   3.1029   28.360   5.5144   44.486   3.4874   53.198   5.1829 -8.711952 6.246943 
1 1 1    1    5   40 o  126.456   2.0942  159.977   5.2965  159.977   5.2965  ?   ?   126.456   2.0942  ?   ?       ?      ? 
1 1 1    1    5   41 o  236.526   2.2410  561.283   9.2289  562.548   10.692  557.588   18.279  237.114   2.2545  235.937   3.8738 1.177200 4.482097 
1 1 1    1    5   42 o  147.897   1.7474  222.774   4.5087  226.990   5.2514  210.950   8.7942  150.634   1.7431  145.160   3.0291 5.473709 3.494864 
1 1 1    1    5   43 f  136.969   2.0210  187.698   5.5362  187.698   5.5362  ?   ?   136.969   2.0210  ?   ?       ?      ? 
1 1 1    1    5   44 o   37.313   4.1257   14.502   2.4981   14.742   2.8557   13.719   5.1555   38.361   3.7222   36.266   7.3642 2.095047 8.251435 
1 1 1    1    5   45 o  174.724   1.8107  308.249   5.5180  311.102   6.4099  300.083   10.844  176.340   1.8175  173.109   3.1323 3.230835 3.621364 
1 1 1    1    5   46 o  178.197   1.6334  317.986   5.6635  318.604   7.2222  316.999   9.1271  178.439   2.0237  177.955   2.5644 0.4839935 3.266758 
1 1 1    1    5   47 o   96.036   1.6671   92.826   3.1331   94.920   4.0589   89.739   4.9285   97.392   2.0838   94.679   2.6027 2.713539 3.334132 
1 1 1    1    5   48 f  130.428   1.4213  170.196   3.7071  168.456   5.1864  172.014   5.3006  129.747   1.9987  131.109   2.0215 -1.362030 2.842693 
1 1 1    1    5   49 o  196.300   1.6762  385.709   6.5806  385.110   9.2869  386.313   9.3260  196.147   2.3673  196.453   2.3736 -0.3055878 3.352344 
1 1 1    1    5   50 o  168.539   1.5408  284.305   5.1935  283.830   7.3021  284.790   7.3880  168.398   2.1681  168.681   2.1899 -0.2832794 3.081643 
1 1 1    1    5   51 o  131.661   1.4239  173.418   3.7455  171.989   5.1705  174.997   5.4333  131.093   1.9721  132.230   2.0545 -1.136993 2.847793 
1 1 1    1    5   52 o  123.992   1.4205  153.880   3.5209  154.438   4.9092  153.288   5.0524  124.225   1.9759  123.759   2.0412 0.4663467 2.840940 
1 1 1    1    5   53 o  230.173   1.8843  530.482   8.6732  537.250   12.393  523.984   12.143  231.610   2.6754  228.736   2.6543 2.874756 3.768663 
1 1 1    1    5   54 f  106.350   1.4506  113.192   3.0826  112.754   4.2656  113.671   4.4599  106.137   2.0095  106.563   2.0926 -0.4264603 2.901209 
1 1 1    1    5   55 o  200.127   1.8365  400.108   7.2698  407.932   11.189  394.391   9.5637  201.794   2.7723  198.460   2.4095 3.334473 3.673028 
1 1 1    1    5   56 o   89.257   1.5613   79.809   2.7852   81.251   3.8889   78.289   3.9909   90.088   2.1584   88.426   2.2566 1.662033 3.122656 
1 1 1    1    5   57 o   89.288   1.5780   79.716   2.8156   77.226   3.8888   82.460   4.0821   87.825   2.2139   90.751   2.2491 -2.925735 3.155917 
1 1 1    1    5   58 o   39.938   3.0595   16.083   2.4332   16.785   3.3366   15.285   3.5558   40.882   4.0808   38.993   4.5596 1.889706 6.119020 
1 1 1    1    5   59 o  194.008   1.6768  376.813   6.5039  371.824   9.0542  382.131   9.3486  192.685   2.3495  195.332   2.3930 -2.647018 3.353589 
1 1 1    1    5   60 o   77.093   1.7103   59.522   2.6370   60.197   3.7496   58.861   3.7092   77.526   2.4183   76.660   2.4193 0.8651657 3.420690 
1 1 1    1    5   61 o   64.644   1.9483   41.861   2.5175   41.217   3.4921   42.559   3.6326   64.128   2.7228   65.160   2.7875 -1.032150 3.896601 
1 1 1    1    5   62 o  174.989   1.5705  306.668   5.4951  304.719   7.6786  308.713   7.8674  174.422   2.2011  175.556   2.2407 -1.134354 3.140980 
1 1 1    1    5   63 o   87.795   1.5577   77.204   2.7347   76.854   3.8303   77.568   3.9056   87.593   2.1864   87.997   2.2192 -0.4039993 3.115321 
1 1 1    1    5   64 f   53.849   2.3061   29.123   2.4808   29.342   3.4349   28.885   3.5867   54.066   3.1766   53.632   3.3438 0.4335136 4.612131 
1 1 1    1    5   65 o   69.143   1.9055   47.883   2.6273   47.103   3.5680   48.806   3.8831   68.536   2.6030   69.750   2.7836 -1.213692 3.811006 
1 1 1    1    5   66 o  105.426   1.4768  111.355   3.1136  113.591   4.4318  109.176   4.3753  106.472   2.0812  104.381   2.0959 2.091049 2.953658 
1 1 1    1    5   67 o   54.712   2.3311   30.096   2.5500   31.128   3.6220   29.083   3.5906   55.645   3.2546   53.779   3.3383 1.866600 4.662237 
1 1 1    1    5   68 o  108.080   1.5169  117.088   3.2786  116.612   4.6030  117.578   4.6709  107.858   2.1338  108.301   2.1565 -0.4431076 3.033730 
1 1 1    1    5   69 o  122.298   1.4732  149.990   3.6028  151.033   5.0623  148.921   5.1286  122.732   2.0623  121.864   2.1042 0.8677063 2.946345 
1 1 1    1    5   70 o   87.722   1.6952   77.363   2.9687   81.938   4.1732   72.675   4.2241   90.364   2.3091   85.080   2.4824 5.283684 3.390348 
1 1 1    1    5   71 o   50.215   3.0292   25.181   3.0189   28.838   4.6272   22.471   3.9835   53.334   4.3379   47.096   4.2292 6.238758 6.058315 
1 1 1    1    5   72 o   17.973   5.0530   1.8676   2.7441   2.7241   3.8320   0.9660   3.9315   18.954   7.2413   16.991   7.0495 1.962849 10.10604 
1 1 1    1    5   73 o   70.774   2.2681   50.149   3.1908   54.285   4.8490   46.991   4.2375   73.305   3.3074   68.243   3.1047 5.061897 4.536298 
1 1 1    1    5   74 o   39.897   3.7408   16.518   2.9435   13.421   4.1559   19.634   4.1695   36.006   5.7711   43.788   4.7610 -7.781982 7.481503 
1 1 1    1    5   75 o   45.612   3.3867   21.342   3.0887   21.987   4.3882   20.708   4.3483   46.308   4.7380   44.916   4.8404 1.391766 6.773392 
1 1 1    1    5   76 o   28.726   5.2586   9.1451   3.0750   10.788   4.3195   7.4566   4.3785   31.352   7.0589   26.101   7.7963 5.250834 10.51719 
1 1 1    1    5   77 o   26.082   5.4006   7.4061   3.1318   10.145   4.4148   4.6318   4.4433   30.222   7.3618   21.942   7.9039 8.280272 10.80125 
1 1 1    1    5   78 o   16.744   5.0761   0.2817   3.0453  -0.0878   4.3558   0.6351   4.2594   16.486   7.1472   17.003   7.2100 -0.5170269 10.15217 
1 1 1    1    5   79 o   83.297   2.0297   70.199   3.3807   71.675   4.8402   68.793   4.7239   84.150   2.8759   82.444   2.8649 1.705460 4.059381 
1 1 1    1    5   80 o   52.495   3.0453   28.317   3.1930   29.143   4.4464   27.438   4.5880   53.329   4.1689   51.662   4.4404 1.667027 6.090693 
1 1 1    1    5   81 o   68.113   2.4335   47.180   3.3143   45.998   4.6776   48.372   4.6968   67.244   3.4781   68.982   3.4044 -1.738304 4.866921 
1 1 1    1    5   82 o   47.607   3.3835   23.472   3.2200   24.174   4.5387   22.760   4.5689   48.356   4.6931   46.859   4.8751 1.496784 6.766991 
1 1 1    1    5   83 o   56.070   3.0510   32.603   3.4001   29.000   4.8625   36.050   4.7561   52.908   4.5953   59.233   4.0147 -6.325443 6.102016 
1 1 1    1    5   84 o   91.158   2.1616   84.325   3.9404   84.166   5.6165   84.479   5.5297   91.062   3.0839   91.255   3.0298 -0.1929855 4.323214 
1 1 1    1    5   85 f  127.550   2.0833  164.684   5.3071  155.510   7.2836  175.065   7.7486  123.776   2.9422  131.323   2.9502 -7.546631 4.166586 
1 1 1    1    5   86 o   64.411   5.2781   43.226   6.5735   31.134   8.3784   62.590   10.602   52.929   7.9147   75.892   6.9850 -22.96318 10.55614 
1 1 1    1    5   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    5   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    6    0 o  474.857   5.3941  2261.34   51.176  2275.44   71.434  2246.48   73.351  476.400   7.5014  473.314   7.7534 0.000000 0.000000 
1 1 1    1    6    1 o  213.560   1.7086  456.249   7.2975  455.171   10.294  457.338   10.347  213.307   2.4130  213.814   2.4195 -0.5069580 3.417117 
1 1 1    1    6    2 o  445.570   3.4830  1988.44   31.039  1984.53   43.807  1992.38   43.984  445.131   4.9207  446.009   4.9308 -0.8780823 6.966074 
1 1 1    1    6    3 o  169.097   1.4598  286.839   4.9075  294.282   6.6386  277.870   7.2873  171.526   1.9352  166.669   2.1862 4.857147 2.919612 
1 1 1    1    6    4 o  344.410   2.6684  1187.22   18.380  1191.71   26.089  1182.79   25.898  345.056   3.7804  343.763   3.7669 1.292786 5.336761 
1 1 1    1    6    5 o  134.774   1.1205  181.651   3.0202  183.195   4.2991  180.147   4.2438  135.339   1.5883  134.208   1.5810 1.130661 2.241051 
1 1 1    1    6    6 o  351.674   2.7170  1237.83   19.110  1235.14   26.961  1240.55   27.090  351.291   3.8374  352.058   3.8474 -0.7669983 5.433978 
1 1 1    1    6    7 o  464.783   3.5845  2163.42   33.320  2158.22   47.006  2168.68   47.237  464.222   5.0629  465.344   5.0755 -1.122223 7.168968 
1 1 1    1    6    8 o  351.412   2.7131  1235.45   19.063  1218.28   26.571  1253.67   27.363  348.898   3.8079  353.925   3.8657 -5.027252 5.426198 
1 1 1    1    6    9 o  536.904   4.4734  2884.56   47.439  2862.68   62.258  2914.84   73.253  534.566   5.8233  539.243   6.7922 -4.676880 8.946766 
1 1 1    1    6   10 o  544.131   4.3221  2974.45   45.743  3002.31   58.406  2930.25   73.567  547.554   5.3334  540.708   6.8029 6.845764 8.644299 
1 1 1    1    6   11 o   83.742   1.0936   69.592   1.7839   67.820   2.2645   72.489   2.8962   82.350   1.3749   85.135   1.7009 -2.785477 2.187145 
1 1 1    1    6   12 o  169.667   1.4248  285.426   4.6221  279.641   5.7199  296.312   7.8462  167.215   1.7104  172.119   2.2793 -4.904160 2.849655 
1 1 1    1    6   13 o  339.451   2.7073  1152.43   17.782  1151.05   22.462  1154.75   29.107  339.203   3.3109  339.700   4.2842 -0.4978638 5.414504 
1 1 1    1    6   14 o  108.879   1.1055  118.826   2.3198  119.577   2.9191  117.537   3.8216  109.348   1.3348  108.409   1.7626 0.9394073 2.210963 
1 1 1    1    6   15 o  221.602   1.8028  490.585   7.7205  488.898   9.7281  493.457   12.690  221.094   2.2000  222.110   2.8567 -1.016953 3.605618 
1 1 1    1    6   16 o  346.147   2.7630  1196.98   18.478  1192.01   23.271  1205.46   30.398  345.196   3.3707  347.097   4.3788 -1.901398 5.525931 
1 1 1    1    6   17 o  221.243   2.0656  489.616   8.2493  489.625   9.7539  489.592   15.460  221.259   2.2042  221.227   3.4942 0.3155518E-01 4.131296 
1 1 1    1    6   18 o  114.694   1.3985  126.764   2.9192  120.508   3.4329  143.104   5.5479  109.772   1.5636  119.616   2.3190 -9.844078 2.796948 
1 1 1    1    6   19 o  225.961   2.0660  510.045   8.0561  509.387   9.2826  512.053   16.217  225.681   2.0566  226.241   3.5839 -0.5598907 4.132062 
1 1 1    1    6   20 o  272.378   2.4593  740.273   11.553  738.423   13.304  745.944   23.295  271.714   2.4482  273.042   4.2659 -1.327942 4.918519 
1 1 1    1    6   21 o  628.402   5.6013  3933.92   60.442  3912.39   69.415  4001.45  122.917  625.184   5.5515  631.619   9.7303 -6.434753 11.20261 
1 1 1    1    6   22 o  277.941   2.5092  771.880   12.065  770.944   13.919  774.706   24.194  277.631   2.5068  278.251   4.3474 -0.6203003 5.018400 
1 1 1    1    6   23 o  453.146   4.1311  2059.42   33.930  2064.50   40.257  2046.95   63.048  454.221   4.4314  452.071   6.9733 2.150299 8.262197 
1 1 1    1    6   24 f  351.915   3.1615  1230.20   19.073  1221.73   21.877  1257.03   38.937  349.472   3.1301  354.359   5.4940 -4.886322 6.323072 
1 1 1    1    6   25 o  186.055   2.4888  346.246   9.2612  346.246   9.2612  ?   ?   186.055   2.4888  ?   ?       ?      ? 
1 1 1    1    6   26 o  151.312   1.5863  229.420   4.1497  229.836   4.7895  228.166   8.3105  151.596   1.5797  151.028   2.7513 0.5678406 3.172553 
1 1 1    1    6   27 o  440.240   3.9321  1937.32   29.916  1934.03   34.494  1947.33   60.095  439.632   3.9230  440.849   6.8159 -1.217896 7.864224 
1 1 1    1    6   28 o  251.996   2.3199  634.360   10.085  633.437   11.618  637.182   20.313  251.653   2.3083  252.338   4.0250 -0.6846313 4.639889 
1 1 1    1    6   29 o  168.812   1.7246  283.345   4.9908  281.759   5.7264  288.357   10.179  167.846   1.7058  169.778   2.9977 -1.931564 3.449099 
1 1 1    1    6   30 f  304.324   2.7649  922.334   14.464  918.118   16.622  935.486   29.356  302.952   2.7433  305.695   4.8015 -2.743042 5.529883 
1 1 1    1    6   31 o   41.453   3.4096   17.448   2.3846   17.665   2.7291   16.749   4.9036   42.019   3.2475   40.888   5.9964 1.130585 6.819293 
1 1 1    1    6   32 o  291.449   3.2650  849.908   19.031  849.908   19.031  ?   ?   291.449   3.2650  ?   ?       ?      ? 
1 1 1    1    6   33 o   31.945   4.6290   12.476   2.5037   14.476   2.8895   6.4519   5.0151   38.033   3.7988   25.858   8.4427 12.17512 9.257967 
1 1 1    1    6   34 o  145.724   1.7059  213.896   4.3058  215.387   4.9808  209.486   8.5657  146.748   1.6971  144.699   2.9598 2.049316 3.411846 
1 1 1    1    6   35 o  183.828   2.7162  338.089   9.9864  338.089   9.9864  ?   ?   183.828   2.7162  ?   ?       ?      ? 
1 1 1    1    6   36 f  239.970   2.2614  573.944   9.3474  571.703   10.754  580.869   18.904  239.060   2.2493  240.880   3.9239 -1.819717 4.522830 
1 1 1    1    6   37 o  172.330   1.8208  295.834   5.4172  294.566   6.2389  299.718   10.921  171.606   1.8178  173.054   3.1553 -1.447784 3.641505 
1 1 1    1    6   38 o  341.580   3.0926  1169.86   18.323  1170.86   21.179  1166.90   36.533  342.023   3.0961  341.136   5.3546 0.8869324 6.185289 
1 1 1    1    6   39 o  151.245   1.7376  227.612   4.5089  226.400   5.1759  231.425   9.1821  150.441   1.7202  152.049   3.0195 -1.607895 3.475115 
1 1 1    1    6   40 o  114.186   1.7546  131.081   3.6571  131.959   4.3651  129.013   6.6980  114.848   1.9004  113.524   2.9500 1.324448 3.509167 
1 1 1    1    6   41 o   25.977   5.1749   5.8348   2.5098   4.5700   2.8767   9.8662   5.1359   21.207   6.3163   30.748   8.1990 -9.540590 10.34988 
1 1 1    1    6   42 o  276.841   2.5499  771.502   12.301  775.510   14.269  759.900   24.277  278.363   2.5630  275.320   4.4089 3.042633 5.099710 
1 1 1    1    6   43 o   50.923   2.8544   25.976   2.4899   25.962   2.8597   26.019   5.0620   50.925   2.8078   50.921   4.9705 0.4425049E-02 5.708720 
1 1 1    1    6   44 o  137.247   1.6481  188.711   3.9638  188.915   4.6062  188.130   7.7816  137.417   1.6760  137.077   2.8384 0.3404846 3.296292 
1 1 1    1    6   45 o  138.080   1.6698  191.612   3.9729  192.377   4.5806  189.290   7.9817  138.669   1.6516  137.490   2.9027 1.179718 3.339664 
1 1 1    1    6   46 o   59.624   2.3638   35.623   2.3901   35.630   2.7331   35.602   4.9284   59.665   2.2903   59.583   4.1358 0.8229828E-01 4.727607 
1 1 1    1    6   47 o  127.202   1.4341  161.782   3.5578  161.311   4.5494  162.525   5.7085  126.973   1.7915  127.431   2.2399 -0.4574509 2.868169 
1 1 1    1    6   48 o   78.982   1.9354   62.425   3.0546   66.161   4.3780   58.881   4.2641   81.286   2.6929   76.679   2.7804 4.606110 3.870766 
1 1 1    1    6   49 o   64.425   2.0773   41.829   2.6419   43.297   3.5030   39.893   4.0233   65.754   2.6638   63.097   3.1882 2.656807 4.154554 
1 1 1    1    6   50 o   55.013   2.0996   30.368   2.3057   29.234   3.3235   31.419   3.2015   54.018   3.0763   56.007   2.8581 -1.989365 4.199111 
1 1 1    1    6   51 o   94.951   1.4547   90.244   2.7623   90.976   3.8872   89.498   3.9259   95.341   2.0386   94.562   2.0759 0.7794800 2.909463 
1 1 1    1    6   52 o   45.405   2.5837   20.668   2.3262   17.210   3.2158   24.464   3.3690   41.415   3.8825   49.396   3.4102 -7.981514 5.167463 
1 1 1    1    6   53 o  101.176   1.4275  102.427   2.8880  100.769   4.0350  104.168   4.1352  100.337   2.0107  102.015   2.0268 -1.677032 2.854975 
1 1 1    1    6   54 o  133.367   1.4181  178.036   3.7825  177.677   5.3314  178.400   5.3673  133.232   2.0008  133.502   2.0102 -0.2700653 2.836190 
1 1 1    1    6   55 o  216.151   1.7900  467.934   7.7380  470.664   11.005  465.265   10.882  216.773   2.5383  215.528   2.5246 1.245026 3.580053 
1 1 1    1    6   56 o  147.111   1.4504  216.534   4.2661  212.430   5.9438  220.893   6.1266  145.675   2.0401  148.546   2.0622 -2.871567 2.900790 
1 1 1    1    6   57 o  136.127   1.4313  185.426   3.8947  187.771   5.6179  183.255   5.4041  136.954   2.0510  135.300   1.9971 1.653244 2.862683 
1 1 1    1    6   58 o   60.363   2.0905   36.546   2.5212   37.125   3.5038   35.924   3.6305   60.863   2.8784   59.863   3.0324 0.9997978 4.180991 
1 1 1    1    6   59 o  103.734   1.4634  107.717   3.0356  104.821   4.2642  110.693   4.3223  102.320   2.0838  105.149   2.0553 -2.828896 2.926849 
1 1 1    1    6   60 o  112.851   1.4051  127.422   3.1700  124.615   4.4016  130.446   4.5691  111.562   1.9727  114.140   2.0015 -2.578232 2.810295 
1 1 1    1    6   61 o   62.475   2.0285   39.176   2.5280   35.695   3.5535   42.743   3.5972   59.656   2.9784   65.295   2.7546 -5.639107 4.056918 
1 1 1    1    6   62 o   44.619   2.7805   20.164   2.4614   21.565   3.3548   18.531   3.6224   46.329   3.6206   42.910   4.2210 3.418655 5.561086 
1 1 1    1    6   63 o   17.904   4.8337   2.1817   2.4516   3.1857   3.3871   1.0770   3.5529   19.218   6.9030   16.590   6.7681 2.627544 9.667351 
1 1 1    1    6   64 o   77.569   1.7070   60.292   2.6464   59.626   3.6661   61.016   3.8239   77.125   2.3767   78.013   2.4508 -0.8884048 3.413986 
1 1 1    1    6   65 o   49.793   2.5572   24.911   2.5430   24.266   3.4886   25.641   3.7148   49.113   3.5516   50.473   3.6800 -1.360554 5.114306 
1 1 1    1    6   66 o  117.510   1.4553  138.414   3.4193  140.818   4.8115  135.961   4.8600  118.544   2.0294  116.476   2.0863 2.068863 2.910512 
1 1 1    1    6   67 o  151.847   1.4915  231.130   4.5285  230.784   6.3346  231.492   6.4763  151.735   2.0874  151.960   2.1309 -0.2250366 2.982951 
1 1 1    1    6   68 o   76.105   1.8515   58.171   2.8177   59.633   3.9985   56.729   3.9714   77.057   2.5945   75.152   2.6422 1.905533 3.703096 
1 1 1    1    6   69 o  118.787   1.4750  141.512   3.5039  138.785   4.9476  144.257   4.9630  117.636   2.1029  119.938   2.0690 -2.302170 2.950072 
1 1 1    1    6   70 o   36.310   3.7060   13.458   2.6911   13.555   3.7928   13.360   3.8189   36.447   5.2033   36.173   5.2787 0.2734299 7.412023 
1 1 1    1    6   71 o   20.160   4.9987   2.8664   2.8046  -0.8732   3.9248   6.7686   4.0092   15.133   6.6701   25.186   7.4470 -10.05297 9.997378 
1 1 1    1    6   72 o   35.576   4.1335   13.244   2.8682   14.529   4.1010   12.013   4.0130   37.589   5.4550   33.563   6.2119 4.025822 8.267034 
1 1 1    1    6   73 o  118.132   1.6351  140.337   3.8631  142.154   5.4965  138.563   5.4305  118.888   2.3116  117.377   2.3133 1.511391 3.270300 
1 1 1    1    6   74 o   27.382   5.4301   8.1938   3.1050   9.4374   4.5088   7.0720   4.2824   29.229   7.6312   25.534   7.7271 3.695108 10.86015 
1 1 1    1    6   75 f   25.503   5.7046   6.7295   3.3314   4.5061   4.4826   9.4727   4.9790   21.873   7.9328   29.133   8.2001 -7.259821 11.40927 
1 1 1    1    6   76 o   55.305   2.9955   31.400   3.3027   29.203   4.7353   33.482   4.6089   53.354   4.4376   57.257   4.0247 -3.903191 5.990900 
1 1 1    1    6   77 o   59.954   2.8098   36.695   3.3690   36.301   4.7369   37.099   4.7927   59.629   3.9720   60.280   3.9754 -0.6507339 5.619631 
1 1 1    1    6   78 o   23.074   5.6412   5.5000   3.1693   5.1041   4.3521   5.9470   4.6243   22.396   7.8465   23.752   8.1071 -1.355314 11.28236 
1 1 1    1    6   79 o   54.535   2.9449   30.470   3.2119   30.205   4.5226   30.739   4.5622   54.296   4.1648   54.774   4.1646 -0.4784012 5.889775 
1 1 1    1    6   80 o   50.492   3.2310   26.478   3.2091   32.045   4.5597   21.015   4.5173   55.946   4.0751   45.038   5.0151 10.90842 6.461974 
1 1 1    1    6   81 o   61.654   2.6438   38.826   3.2567   38.742   4.5040   38.918   4.7145   61.613   3.6551   61.695   3.8209 -0.8208847E-01 5.287601 
1 1 1    1    6   82 o   28.428   5.5578   9.1937   3.2750   8.0782   4.5387   10.405   4.7303   26.682   7.9311   30.173   7.7881 -3.490488 11.11557 
1 1 1    1    6   83 f   42.111   4.2350   18.879   3.5346   16.822   5.1337   20.734   4.8738   39.728   6.4612   44.495   5.4768 -4.767117 8.470091 
1 1 1    1    6   84 o   20.086   5.7247   1.7907   3.7471  -1.7398   5.1453   5.7776   5.4678   16.335   7.3843   23.837   8.7499 -7.501385 11.44938 
1 1 1    1    6   85 o   23.914   6.5507   5.1692   4.5143   3.4421   6.3045   6.9865   6.4669   22.086   9.0138   25.742   9.5076 -3.656141 13.10131 
1 1 1    1    6   86 o   40.352   6.5471   11.229   6.6454  -3.8922   8.0242   44.243   11.857   19.178   8.8666   61.525   9.6355 -42.34710 13.09424 
1 1 1    1    6   87 o   50.006   13.469   36.641   13.773   36.641   13.773  ?   ?    50.006   13.469  ?   ?       ?      ? 
1 1 1    1    6   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    6   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    6   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7    0 o  250.560   2.8073  628.250   14.058  640.047   20.098  616.948   19.671  252.864   3.9762  248.257   3.9641 0.000000 0.000000 
1 1 1    1    7    1 o  107.766   0.9568  116.133   2.0621  117.050   2.9335  115.237   2.8994  108.186   1.3557  107.345   1.3505 0.8410645 1.913617 
1 1 1    1    7    2 o  462.996   3.6114  2145.30   33.438  2129.64   46.926  2161.45   47.660  461.281   5.0865  464.710   5.1280 -3.428711 7.222782 
1 1 1    1    7    3 o  161.899   1.3019  262.113   4.2151  259.867   5.9151  264.430   6.0080  161.195   1.8348  162.604   1.8474 -1.409119 2.603720 
1 1 1    1    7    4 f  278.832   2.1670  777.686   12.084  774.765   17.025  780.653   17.156  278.304   3.0586  279.359   3.0706 -1.055145 4.334050 
1 1 1    1    7    5 f  190.337   1.5030  362.312   5.7211  360.346   8.0414  364.327   8.1411  189.814   2.1182  190.860   2.1327 -1.045547 3.005912 
1 1 1    1    7    6 o  460.875   3.5568  2125.69   32.784  2119.49   46.216  2131.97   46.513  460.200   5.0213  461.551   5.0387 -1.351166 7.113543 
1 1 1    1    7    7 o  281.331   2.1802  791.693   12.267  793.499   17.378  789.899   17.319  281.650   3.0850  281.011   3.0816 0.6394043 4.360432 
1 1 1    1    7    8 o  327.618   2.5320  1073.73   16.590  1076.49   23.514  1071.00   23.410  328.036   3.5841  327.199   3.5774 0.8369141 5.063957 
1 1 1    1    7    9 o  233.191   1.8174  543.851   8.4757  540.772   11.909  547.012   12.066  232.523   2.5607  233.860   2.5797 -1.337448 3.634887 
1 1 1    1    7   10 o  422.174   3.2529  1783.37   27.465  1776.12   38.681  1790.74   39.005  421.309   4.5906  423.039   4.6101 -1.729767 6.505874 
1 1 1    1    7   11 o  268.510   2.0873  719.832   11.193  698.145   15.335  744.558   16.374  264.191   2.9022  272.829   3.0008 -8.638245 4.174639 
1 1 1    1    7   12 o  414.848   3.1994  1721.44   26.537  1698.43   36.988  1745.84   38.095  411.995   4.4889  417.701   4.5600 -5.706451 6.398779 
1 1 1    1    7   13 o  356.105   2.9690  1268.17   20.911  1264.58   27.575  1273.02   32.077  355.527   3.8781  356.682   4.4966 -1.155273 5.937931 
1 1 1    1    7   14 o  300.950   2.4096  905.771   14.031  904.982   17.723  907.096   22.967  300.788   2.9461  301.112   3.8138 -0.3233948 4.819150 
1 1 1    1    7   15 f  163.380   1.4030  264.832   4.3819  259.875   5.4236  274.151   7.4362  161.199   1.6823  165.562   2.2458 -4.362823 2.805964 
1 1 1    1    7   16 f  142.360   1.2931  201.708   3.5292  199.311   4.3904  206.087   5.9330  141.172   1.5550  143.548   2.0666 -2.375610 2.586237 
1 1 1    1    7   17 o  459.583   3.6612  2109.10   32.471  2095.55   40.802  2132.50   53.621  457.626   4.4580  461.540   5.8089 -3.914093 7.322409 
1 1 1    1    7   18 o  394.635   3.1410  1564.11   24.138  1584.07   30.905  1532.88   38.650  397.906   3.8835  391.364   4.9379 6.541870 6.282061 
1 1 1    1    7   19 o  677.513   5.3860  4599.25   70.658  4599.03   89.370  4599.60  115.396  677.660   6.5940  677.367   8.5180 0.2926636 10.77206 
1 1 1    1    7   20 o  316.902   2.9124  1004.56   16.667  1004.11   19.710  1005.67   31.220  316.822   3.1106  316.983   4.9246 -0.1619263 5.824725 
1 1 1    1    7   21 o  464.854   4.2444  2161.84   35.589  2159.08   42.049  2168.82   66.818  464.473   4.5266  465.235   7.1811 -0.7625427 8.488716 
1 1 1    1    7   22 o  263.232   2.4574  690.652   11.612  687.370   13.666  699.179   22.026  262.140   2.6066  264.324   4.1666 -2.183929 4.914740 
1 1 1    1    7   23 o  356.328   3.1881  1270.97   19.678  1271.15   22.725  1270.44   39.341  356.455   3.1877  356.200   5.5223 0.2546692 6.376265 
1 1 1    1    7   24 o  263.826   2.6681  700.970   13.958  738.455   18.871  655.691   20.740  271.676   3.4730  255.975   4.0512 15.70032 5.336146 
1 1 1    1    7   25 o   72.031   1.8184   52.540   2.3093   53.277   2.7015   50.539   4.4503   72.986   1.8507   71.076   3.1307 1.909279 3.636786 
1 1 1    1    7   26 o  526.019   4.6909  2770.75   42.679  2769.16   49.246  2775.56   85.542  525.972   4.6814  526.065   8.1304 -0.9326172E-01 9.381827 
1 1 1    1    7   27 o  303.935   2.8250  920.688   15.418  915.920   18.146  933.068   29.239  302.577   2.9986  305.294   4.7887 -2.717712 5.650087 
1 1 1    1    7   28 o  343.663   3.0986  1181.81   18.405  1181.40   21.230  1183.02   36.930  343.631   3.0891  343.696   5.3725 -0.6472778E-01 6.197243 
1 1 1    1    7   29 o  139.001   1.6330  190.320   3.8469  187.784   4.3827  198.831   8.0290  137.025   1.5992  140.977   2.8476 -3.951691 3.265970 
1 1 1    1    7   30 o  500.145   4.4678  2503.98   38.613  2500.95   44.528  2513.17   77.536  499.817   4.4544  500.473   7.7463 -0.6559143 8.935674 
1 1 1    1    7   31 o  213.114   2.0885  456.431   8.1024  459.330   9.6516  449.513   14.912  214.288   2.2520  211.940   3.5179 2.347977 4.176968 
1 1 1    1    7   32 o  183.222   1.9007  340.261   6.3899  347.205   7.6841  324.695   11.505  186.309   2.0622  180.134   3.1935 6.174728 3.801427 
1 1 1    1    7   33 o  208.754   2.0166  434.294   7.2744  432.594   8.3822  439.484   14.641  207.959   2.0153  209.549   3.4935 -1.589615 4.033135 
1 1 1    1    7   34 o  150.233   1.6941  226.468   4.4419  227.171   5.1533  224.434   8.7618  150.705   1.7097  149.761   2.9253 0.9437561 3.388247 
1 1 1    1    7   35 o  190.587   1.8970  365.313   6.3022  367.250   7.3110  359.708   12.433  191.606   1.9078  189.568   3.2794 2.038437 3.793941 
1 1 1    1    7   36 o  205.473   2.8763  422.560   11.820  422.560   11.820  ?   ?   205.473   2.8763  ?   ?       ?      ? 
1 1 1    1    7   37 o  297.653   2.7155  890.074   14.058  892.702   16.281  882.373   27.870  298.649   2.7257  296.657   4.6974 1.991913 5.430953 
1 1 1    1    7   38 o  237.049   2.2436  558.173   9.1212  554.041   10.463  571.254   18.615  235.310   2.2233  238.788   3.8978 -3.477997 4.487292 
1 1 1    1    7   39 o  187.746   2.0105  354.338   7.1384  357.508   8.7894  348.196   12.235  189.015   2.3250  186.476   3.2806 2.539581 4.021000 
1 1 1    1    7   40 o  148.085   1.7273  218.827   4.5735  218.044   5.3704  220.893   8.7253  147.631   1.8189  148.540   2.9370 -0.9090576 3.454624 
1 1 1    1    7   41 o   82.867   1.9601   70.009   2.7575   71.178   3.1680   66.354   5.6013   84.345   1.8780   81.388   3.4411 2.957275 3.920168 
1 1 1    1    7   42 o  150.255   1.7032  223.603   4.3823  221.431   5.0206  230.555   8.9805  148.773   1.6873  151.737   2.9592 -2.964600 3.406474 
1 1 1    1    7   43 o   97.558   1.8406   97.298   3.2469  100.174   3.8738   90.508   5.9527  100.057   1.9358   95.060   3.1310 4.996727 3.681140 
1 1 1    1    7   44 o  239.118   2.2610  566.059   9.2190  560.062   10.540  585.591   19.021  236.559   2.2277  241.678   3.9352 -5.119690 4.522023 
1 1 1    1    7   45 o   50.045   2.6023   24.235   2.3594   23.137   2.7683   27.152   4.5108   48.066   2.8797   52.024   4.3353 -3.957634 5.204584 
1 1 1    1    7   46 o   76.449   1.9825   56.133   2.5969   54.030   2.9575   63.214   5.4266   73.477   2.0126   79.422   3.4163 -5.944099 3.965067 
1 1 1    1    7   47 o  100.978   1.8191  103.861   3.4019  106.947   4.1318   97.367   5.9941  103.374   1.9985   98.583   3.0401 4.790886 3.638190 
1 1 1    1    7   48 o   48.599   2.4547   23.385   2.3291   22.405   2.9588   24.982   3.7767   47.288   3.1285   49.910   3.7835 -2.622662 4.909401 
1 1 1    1    7   49 o  115.285   1.5040  131.849   3.4066  127.039   4.3868  139.158   5.4071  112.668   1.9468  117.902   2.2930 -5.233940 3.007978 
1 1 1    1    7   50 o  104.704   1.6729  109.134   3.4930   99.716   4.7426  120.301   5.1641   99.794   2.3762  109.614   2.3556 -9.819260 3.345885 
1 1 1    1    7   51 o  175.411   1.5527  308.033   5.4473  306.791   7.7040  309.275   7.7034  175.057   2.2004  175.765   2.1914 -0.7081299 3.105484 
1 1 1    1    7   52 o   52.065   2.3381   27.239   2.4267   29.719   3.4287   24.749   3.4352   54.451   3.1484   49.678   3.4574 4.772762 4.676113 
1 1 1    1    7   53 o  189.273   1.6366  358.552   6.1930  364.807   8.9037  352.689   8.6198  190.870   2.3324  187.676   2.2964 3.192963 3.273193 
1 1 1    1    7   54 o  267.770   2.1446  718.584   11.484  714.061   16.128  723.237   16.358  266.918   3.0211  268.622   3.0448 -1.704742 4.289228 
1 1 1    1    7   55 o  205.943   1.7441  424.757   7.1831  421.236   10.092  428.373   10.227  205.079   2.4604  206.808   2.4725 -1.728531 3.488123 
1 1 1    1    7   56 o   48.527   2.5389   23.717   2.4390   19.590   3.4090   28.045   3.4909   44.173   3.8587   52.880   3.3008 -8.707741 5.077846 
1 1 1    1    7   57 o  272.276   2.1817  743.232   11.880  739.328   16.719  747.213   16.885  271.555   3.0784  272.996   3.0925 -1.440918 4.363496 
1 1 1    1    7   58 o   93.006   1.5571   86.485   2.8937   81.725   4.0061   91.679   4.1844   90.334   2.2174   95.679   2.1867 -5.344955 3.114218 
1 1 1    1    7   59 o  153.803   1.5065  236.739   4.6316  231.727   6.4277  242.152   6.6798  152.113   2.1128  155.493   2.1479 -3.380157 3.012908 
1 1 1    1    7   60 f   45.129   2.7699   20.506   2.4959   21.691   3.5114   19.296   3.5485   46.457   3.7792   43.802   4.0506 2.655170 5.539866 
1 1 1    1    7   61 o   79.739   1.7273   63.737   2.7539   64.294   3.8607   63.159   3.9295   80.097   2.4100   79.382   2.4751 0.7148361 3.454604 
1 1 1    1    7   62 o   80.884   1.7325   65.524   2.8013   63.236   3.8975   67.969   4.0291   79.424   2.4536   82.343   2.4465 -2.919418 3.464917 
1 1 1    1    7   63 o  133.446   1.4692  178.410   3.9209  181.408   5.5732  175.472   5.5172  134.556   2.0710  132.335   2.0846 2.221405 2.938427 
1 1 1    1    7   64 o  140.059   1.4726  196.588   4.1250  196.235   5.8186  196.944   5.8487  139.934   2.0790  140.185   2.0861 -0.2514801 2.945179 
1 1 1    1    7   65 o  114.079   1.4658  130.339   3.3432  133.605   4.8086  127.284   4.6512  115.460   2.0824  112.698   2.0636 2.762329 2.931651 
1 1 1    1    7   66 o  111.001   1.4861  123.559   3.2982  124.525   4.6235  122.557   4.7065  111.447   2.0743  110.555   2.1286 0.8913956 2.972121 
1 1 1    1    7   67 o  127.181   1.4899  162.147   3.7891  158.743   5.2964  165.717   5.4229  125.815   2.1048  128.548   2.1093 -2.733116 2.979861 
1 1 1    1    7   68 o   84.872   1.7237   72.329   2.9243   69.162   4.1132   75.567   4.1584   82.987   2.4782   86.757   2.3966 -3.769547 3.447479 
1 1 1    1    7   69 o   28.134   4.7636   8.5392   2.6916   10.976   3.8217   6.1405   3.7915   32.152   6.1630   24.115   7.2654 8.037106 9.527205 
1 1 1    1    7   70 o   83.814   1.7782   70.650   2.9789   70.877   4.1456   70.409   4.2834   83.961   2.4688   83.666   2.5598 0.2945328 3.556339 
1 1 1    1    7   71 o   53.138   2.8317   28.750   3.0017   26.635   4.2702   30.816   4.2204   51.166   4.1729   55.110   3.8291 -3.943321 5.663454 
1 1 1    1    7   72 o   27.988   5.2970   8.5717   3.0198   7.9649   4.1305   9.2685   4.4262   26.967   7.4264   29.009   7.5551 -2.042528 10.59392 
1 1 1    1    7   73 o   73.338   2.2569   54.424   3.3098   54.920   4.6525   53.916   4.7096   73.686   3.1570   72.990   3.2262 0.6951828 4.513851 
1 1 1    1    7   74 o   60.754   2.7663   37.624   3.3589   39.518   4.7853   35.785   4.7160   62.282   3.8416   59.227   3.9813 3.055340 5.532534 
1 1 1    1    7   75 o   57.875   2.9923   34.242   3.4618   35.443   4.9909   33.129   4.8057   58.849   4.2404   56.900   4.2229 1.948257 5.984517 
1 1 1    1    7   76 o   57.607   2.8965   33.906   3.3348   35.652   4.8121   32.292   4.6256   59.039   4.0753   56.176   4.1171 2.863472 5.793022 
1 1 1    1    7   77 o   76.523   2.3299   59.496   3.5608   59.668   5.1772   59.341   4.9054   76.597   3.3795   76.450   3.2083 0.1475677 4.659803 
1 1 1    1    7   78 o   35.839   4.8318   13.980   3.3554   18.648   4.8625   9.7368   4.6362   42.223   5.7581   29.455   7.7608 12.76829 9.663610 
1 1 1    1    7   79 o   62.446   2.7168   39.907   3.3870   42.060   4.7508   37.682   4.8300   64.210   3.6994   60.683   3.9797 3.527313 5.433615 
1 1 1    1    7   80 o   37.724   4.6779   15.503   3.4234   13.661   4.9112   17.244   4.7745   35.009   7.2580   40.439   5.9034 -5.429985 9.355711 
1 1 1    1    7   81 o   50.018   3.3669   26.001   3.3654   25.514   4.8270   26.462   4.6946   49.518   4.8740   50.519   4.6464 -1.001350 6.733862 
1 1 1    1    7   82 o   30.663   5.4120   10.570   3.5490   16.151   5.0953   5.3104   4.9460   38.291   6.9058   23.034   8.3349 15.25675 10.82409 
1 1 1    1    7   83 o   28.216   5.9101   9.0334   3.7072   12.208   5.3083   6.0109   5.1797   32.498   8.1696   23.935   8.5425 8.562843 11.82019 
1 1 1    1    7   84 o   26.120   6.2919   7.3295   4.1099   10.668   5.8453   4.0656   5.7799   30.088   9.0123   22.152   8.7824 7.935625 12.58380 
1 1 1    1    7   85 o   43.013   5.8154   20.563   4.8684   16.279   6.4196   26.362   7.4687   37.211   8.7610   48.816   7.6499 -11.60428 11.63085 
1 1 1    1    7   86 o   32.686   6.4194   7.4169   7.6057   30.596   9.4811 -34.4258   12.739   49.340   9.9569   16.032   8.1053 33.30760 12.83883 
1 1 1    1    7   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    7   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    8    0 o  766.097   8.5081  5886.64  130.286  5940.15  184.815  5833.78  183.693  769.563   12.014  762.630   12.050 0.000000 0.000000 
1 1 1    1    8    1 o  366.809   2.8727  1346.19   21.074  1345.06   29.776  1347.31   29.831  366.655   4.0605  366.962   4.0646 -0.3063049 5.745303 
1 1 1    1    8    2 o  513.286   4.0004  2637.28   41.067  2632.22   57.967  2642.39   58.188  512.792   5.6521  513.780   5.6627 -0.9882202 8.000832 
1 1 1    1    8    3 o  245.419   1.9241  602.443   9.4444  600.876   13.330  604.022   13.382  245.099   2.7194  245.740   2.7229 -0.6406403 3.848270 
1 1 1    1    8    4 o  238.203   2.1515  567.528   10.249  563.908   14.395  571.249   14.596  237.433   3.0314  238.973   3.0540 -1.539917 4.303033 
1 1 1    1    8    5 o  195.744   1.5494  383.215   6.0656  383.006   8.5653  383.425   8.5910  195.691   2.1885  195.798   2.1938 -0.1069489 3.098770 
1 1 1    1    8    6 o  554.190   4.2794  3074.86   47.432  3073.14   67.041  3076.59   67.116  554.035   6.0503  554.346   6.0537 -0.3106079 8.558764 
1 1 1    1    8    7 o  104.279   1.0875  106.390   2.2109   98.913   2.7884  119.052   3.6285   99.452   1.4019  109.106   1.6628 -9.654648 2.174908 
1 1 1    1    8    8 o  392.553   3.0328  1541.85   23.810  1536.59   33.531  1547.20   33.816  391.879   4.2783  393.228   4.2998 -1.349213 6.065672 
1 1 1    1    8    9 f  485.565   3.7443  2359.87   36.362  2363.21   51.510  2356.55   51.338  485.907   5.3004  485.224   5.2902 0.6832275 7.488688 
1 1 1    1    8   10 o  286.832   2.2264  822.954   12.771  819.223   17.965  826.767   18.159  286.174   3.1388  287.488   3.1583 -1.314056 4.452743 
1 1 1    1    8   11 o  152.218   1.3681  231.460   4.1257  233.710   6.2948  229.765   5.4626  152.865   2.0589  151.572   1.8020 1.293091 2.736120 
1 1 1    1    8   12 o  520.811   4.0106  2715.39   41.774  2704.65   58.835  2726.30   59.324  519.774   5.6597  521.848   5.6840 -2.073914 8.021208 
1 1 1    1    8   13 o  123.926   1.6164  152.400   3.9787  144.022   5.2709  163.497   6.0658  119.999   2.1962  127.853   2.3722 -7.854050 3.232757 
1 1 1    1    8   14 f  248.539   2.1007  618.646   10.352  623.563   13.795  612.308   15.662  249.676   2.7626  247.402   3.1653 2.274734 4.201350 
1 1 1    1    8   15 o  180.518   1.5270  327.361   5.3502  332.001   6.8161  319.915   8.6352  182.196   1.8705  178.841   2.4142 3.355423 3.054068 
1 1 1    1    8   16 o   92.748   1.3888   86.243   2.5616   97.803   3.6498   75.021   3.5960   98.888   1.8454   86.607   2.0761 12.28162 2.777686 
1 1 1    1    8   17 f  417.011   3.3282  1736.25   26.770  1724.23   33.612  1757.10   44.269  415.094   4.0487  418.928   5.2836 -3.834778 6.656483 
1 1 1    1    8   18 o  172.861   1.5039  298.692   5.0030  298.229   6.2708  299.502   8.2984  172.681   1.8157  173.040   2.3978 -0.3593445 3.007740 
1 1 1    1    8   19 o  354.092   2.8319  1258.23   19.499  1270.18   24.887  1239.24   31.380  356.304   3.4924  351.880   4.4589 4.423309 5.663763 
1 1 1    1    8   20 o  111.458   1.5923  125.835   3.4700  132.727   4.5313  116.062   5.3958  115.198   1.9667  107.718   2.5046 7.479614 3.184524 
1 1 1    1    8   21 o  249.578   2.0429  621.887   9.8333  618.503   12.349  627.752   16.256  248.663   2.4830  250.492   3.2448 -1.828247 4.085865 
1 1 1    1    8   22 o  205.154   2.7134  421.027   11.133  421.027   11.133  ?   ?   205.154   2.7134  ?   ?       ?      ? 
1 1 1    1    8   23 o  438.777   4.0145  1931.69   31.896  1936.24   37.818  1920.47   59.364  439.825   4.2992  437.730   6.7808 2.094299 8.028903 
1 1 1    1    8   24 o  461.521   4.1030  2148.05   33.125  2163.46   38.519  2104.28   64.903  464.921   4.1426  458.121   7.0837 6.800385 8.206043 
1 1 1    1    8   25 o  169.092   1.7706  282.113   5.3074  277.710   6.1823  294.452   10.349  166.631   1.8551  171.553   3.0163 -4.922791 3.541142 
1 1 1    1    8   26 o  439.608   3.9304  1937.31   29.964  1938.73   34.631  1933.09   59.765  440.119   3.9343  439.097   6.8054 1.021149 7.860798 
1 1 1    1    8   27 o  248.686   2.2876  624.969   9.9979  631.845   11.666  605.949   19.403  251.325   2.3209  246.048   3.9429 5.277817 4.575228 
1 1 1    1    8   28 o  356.671   3.2131  1268.57   19.726  1263.56   22.687  1284.07   39.932  355.352   3.1922  357.989   5.5773 -2.636383 6.426198 
1 1 1    1    8   29 o  176.073   1.9936  312.402   6.9695  337.976   9.5751  283.586   10.164  183.799   2.6048  168.348   3.0188 15.45074 3.987218 
1 1 1    1    8   30 o  294.640   2.6804  872.576   13.753  876.245   15.943  861.904   27.192  295.934   2.6937  293.346   4.6348 2.587891 5.360702 
1 1 1    1    8   31 o  152.092   1.6836  234.454   4.4794  237.764   5.2179  225.182   8.7341  154.178   1.6922  150.008   2.9112 4.169891 3.367298 
1 1 1    1    8   32 o  322.231   2.9121  1047.46   16.423  1055.54   19.104  1024.59   32.143  324.756   2.9414  319.706   5.0269 5.050262 5.824207 
1 1 1    1    8   33 o   95.191   1.8661   92.362   3.3281   95.724   4.0907   85.778   5.7235   97.815   2.0910   92.568   3.0915 5.247559 3.732294 
1 1 1    1    8   34 o  267.813   2.4719  718.193   11.456  718.092   13.223  718.497   22.938  267.874   2.4682  267.751   4.2835 0.1224365 4.943707 
1 1 1    1    8   35 o  101.796   1.7217  103.904   3.0840  104.131   3.5929  103.269   6.0109  102.025   1.7608  101.567   2.9591 0.4582138 3.443359 
1 1 1    1    8   36 o  246.050   2.2992  605.948   9.7996  605.696   11.316  606.701   19.597  246.028   2.2997  246.071   3.9820 -0.4278564E-01 4.598413 
1 1 1    1    8   37 o  162.521   1.7377  265.161   4.9079  266.003   5.6815  262.687   9.7422  163.063   1.7421  161.980   3.0072 1.083694 3.475415 
1 1 1    1    8   38 o  213.356   2.0624  452.124   7.5336  448.771   8.6353  462.810   15.414  211.779   2.0387  214.933   3.5858 -3.153549 4.124895 
1 1 1    1    8   39 o  167.886   1.9655  276.165   6.3196  262.380   7.7885  302.729   10.812  161.910   2.4052  173.862   3.1094 -11.95258 3.931083 
1 1 1    1    8   40 o  236.878   2.2201  566.469   9.1991  571.312   10.701  552.758   18.007  238.925   2.2394  234.831   3.8341 4.094238 4.440164 
1 1 1    1    8   41 o  240.232   2.2609  577.998   9.3836  577.906   10.822  578.275   18.835  240.296   2.2519  240.169   3.9213 0.1276093 4.521857 
1 1 1    1    8   42 o   82.474   1.9059   68.963   2.6965   69.797   3.1090   66.429   5.4172   83.520   1.8612   81.428   3.3264 2.092499 3.811718 
1 1 1    1    8   43 o  292.896   2.6855  859.728   13.605  859.368   15.699  860.813   27.263  292.962   2.6794  292.830   4.6550 0.1318665 5.371073 
1 1 1    1    8   44 o  130.966   1.6378  171.682   3.7423  171.663   4.3375  171.737   7.4022  130.985   1.6557  130.947   2.8264 0.3843689E-01 3.275681 
1 1 1    1    8   45 o   66.096   2.2432   44.113   2.5395   44.435   2.9223   43.120   5.1323   66.627   2.1930   65.564   3.9139 1.063286 4.486446 
1 1 1    1    8   46 o   55.799   2.5080   29.727   2.4685   28.194   2.8454   34.389   4.9633   53.060   2.6813   58.539   4.2393 -5.478237 5.016055 
1 1 1    1    8   47 o   51.889   2.7238   27.106   2.4447   27.204   2.8242   26.813   4.8829   52.117   2.7095   51.660   4.7260 0.4575806 5.447613 
1 1 1    1    8   48 o  143.201   1.4788  203.966   4.1095  200.020   5.1910  210.592   6.7262  141.374   1.8359  145.029   2.3189 -3.654785 2.957692 
1 1 1    1    8   49 o   87.607   1.5996   76.223   2.7381   74.060   3.4926   79.672   4.4107   86.017   2.0302   89.197   2.4725 -3.179413 3.199157 
1 1 1    1    8   50 o   94.024   1.7613   88.549   3.3082   88.306   4.7914   88.770   4.5733   93.898   2.5514   94.151   2.4287 -0.2531433 3.522514 
1 1 1    1    8   51 o  129.122   1.5338  165.061   3.8921  157.500   5.0061  176.616   6.1885  125.437   1.9955  132.807   2.3299 -7.370232 3.067635 
1 1 1    1    8   52 o  180.484   1.5913  326.149   5.7442  324.810   8.1033  327.501   8.1439  180.112   2.2495  180.856   2.2515 -0.7444611 3.182675 
1 1 1    1    8   53 o  183.715   1.8454  337.016   6.7654  322.502   9.2014  354.097   9.9817  179.429   2.5641  188.001   2.6547 -8.572250 3.690777 
1 1 1    1    8   54 f  150.457   1.4628  226.607   4.4014  229.551   6.2627  223.735   6.1870  151.423   2.0680  149.492   2.0694 1.930771 2.925518 
1 1 1    1    8   55 o  169.540   1.5359  287.656   5.2059  282.820   7.2371  292.842   7.4942  168.066   2.1531  171.014   2.1911 -2.947891 3.071899 
1 1 1    1    8   56 o  104.219   1.5216  108.758   3.1709  108.218   4.4364  109.322   4.5339  103.955   2.1338  104.482   2.1697 -0.5262451 3.043137 
1 1 1    1    8   57 f   85.242   1.6735   72.760   2.8495   72.087   3.9255   73.510   4.1428   84.829   2.3138   85.655   2.4183 -0.8259659 3.346914 
1 1 1    1    8   58 f   85.099   2.2430   75.480   3.6694   58.681   5.5974   88.140   4.8593   76.424   3.6621   93.773   2.5910 -17.34862 4.485974 
1 1 1    1    8   59 o   39.991   3.1575   16.097   2.5206   14.757   3.5094   17.524   3.6225   38.266   4.5856   41.716   4.3419 -3.450378 6.315068 
1 1 1    1    8   60 o   79.192   1.7983   62.715   2.8445   58.945   3.9143   66.934   4.1408   76.676   2.5525   81.708   2.5339 -5.032143 3.596660 
1 1 1    1    8   61 o   82.734   1.6967   68.631   2.8063   68.809   3.9163   68.443   4.0234   82.848   2.3635   82.621   2.4348 0.2273941 3.393344 
1 1 1    1    8   62 o  110.111   1.4904  121.451   3.2814  118.798   4.5792  124.252   4.7044  108.876   2.1029  111.346   2.1125 -2.469978 2.980794 
1 1 1    1    8   63 o   76.228   1.8347   58.350   2.7948   59.839   3.9073   56.790   3.9991   77.231   2.5296   75.225   2.6581 2.005913 3.669375 
1 1 1    1    8   64 o  139.413   1.5011  194.861   4.1852  194.646   5.8965  195.078   5.9413  139.337   2.1159  139.489   2.1297 -0.1520844 3.002105 
1 1 1    1    8   65 o  127.257   1.5049  162.334   3.8290  159.407   5.3335  165.447   5.5003  126.076   2.1152  128.438   2.1412 -2.362007 3.009788 
1 1 1    1    8   66 o   64.550   2.1491   41.906   2.7739   42.835   3.9742   41.023   3.8735   65.247   3.0455   63.853   3.0331 1.393230 4.298247 
1 1 1    1    8   67 f   42.282   3.1619   18.184   2.6684   19.281   3.7473   17.055   3.8008   43.603   4.2971   40.962   4.6395 2.641048 6.323729 
1 1 1    1    8   68 o   29.878   4.8467   9.6366   2.8411   10.594   4.0444   8.7038   3.9918   31.401   6.6440   28.356   7.0582 3.045870 9.693352 
1 1 1    1    8   69 o   78.261   1.9513   61.752   3.0502   60.297   4.3961   63.102   4.2357   77.354   2.8415   79.167   2.6752 -1.813332 3.902684 
1 1 1    1    8   70 o   68.432   2.2533   47.117   3.0730   49.884   4.5854   44.861   4.1405   70.230   3.2645   66.635   3.1068 3.594307 4.506618 
1 1 1    1    8   71 o   57.211   2.7692   33.275   3.1673   32.123   4.4156   34.495   4.5459   56.189   3.9293   58.233   3.9031 -2.044762 5.538363 
1 1 1    1    8   72 o   36.964   4.5856   14.779   3.2520   11.176   4.6040   18.365   4.5940   31.825   7.3722   42.104   5.4556 -10.27979 9.171247 
1 1 1    1    8   73 o   77.110   2.3077   60.275   3.5557   63.831   5.0781   56.854   4.9803   79.361   3.1994   74.858   3.3265 4.503036 4.615318 
1 1 1    1    8   74 o   22.973   5.7744   5.0282   3.3947   7.0083   4.9261   3.2373   4.6848   25.504   8.3674   20.443   7.9599 5.061939 11.54876 
1 1 1    1    8   75 o   55.130   3.0699   31.225   3.3844   30.492   4.7623   31.973   4.8105   54.466   4.3718   55.794   4.3109 -1.327751 6.139775 
1 1 1    1    8   76 o   86.515   2.3591   75.906   4.0320   75.096   5.2924   77.026   6.2247   86.070   3.0745   86.960   3.5790 -0.8900223 4.718241 
1 1 1    1    8   77 o   45.082   3.7814   21.153   3.4059   20.381   4.8590   21.899   4.7755   44.224   5.4937   45.939   5.1976 -1.715412 7.562790 
1 1 1    1    8   78 o   25.935   5.5360   6.8047   3.4663   12.089   5.0561   2.1187   4.7613   32.687   7.8261   19.183   7.8320 13.50405 11.07193 
1 1 1    1    8   79 o   26.480   5.6010   7.0883   3.5743   2.1142   4.8523   12.989   5.2850   19.228   7.8878   33.731   7.9540 -14.50237 11.20194 
1 1 1    1    8   80 o   17.735   5.4774  -0.0866   3.6760  -0.5395   5.2971   0.3342   5.1056   17.533   7.7357   17.938   7.7568 -0.4052143 10.95483 
1 1 1    1    8   81 o   24.102   5.8944   5.6471   3.7873   1.2542   5.4852   9.6492   5.2356   19.256   8.1745   28.949   8.4943 -9.693295 11.78884 
1 1 1    1    8   82 o   71.815   3.0037   53.308   4.2922   51.906   6.3464   54.491   5.8270   70.819   4.4807   72.810   4.0015 -1.991318 6.007411 
1 1 1    1    8   83 o   68.391   3.3130   48.469   4.5210   53.220   6.6161   44.306   6.1923   71.558   4.6228   65.224   4.7469 6.334496 6.626027 
1 1 1    1    8   84 o   36.918   5.8576   15.985   4.9313   27.971   6.9927   4.1270   6.9552   50.652   6.9027   23.184   9.4658 27.46796 11.71527 
1 1 1    1    8   85 o   73.829   4.3203   59.557   6.3787   58.554   8.9613   60.587   9.0817   73.186   6.1223   74.471   6.0974 -1.285271 8.640645 
1 1 1    1    8   86 f   68.806   8.6100   55.642   11.848   55.642   11.848  ?   ?    68.806   8.6100  ?   ?       ?      ? 
1 1 1    1    8   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1    9    0 o  315.071   4.2628  994.203   25.462  995.607   43.548  993.474   31.387  315.148   6.9165  314.994   4.9849 0.000000 0.000000 
1 1 1    1    9    1 o  212.096   1.6835  449.908   7.1408  453.367   10.178  446.554   10.021  212.899   2.3902  211.293   2.3714 1.605423 3.367050 
1 1 1    1    9    2 o   67.434   0.9241   45.448   1.2455   43.271   1.7399   47.736   1.7838   65.778   1.3226   69.089   1.2909 -3.310730 1.848150 
1 1 1    1    9    3 o  439.717   3.4213  1935.35   30.087  1927.35   42.365  1943.50   42.735  438.801   4.8274  440.633   4.8493 -1.832306 6.842503 
1 1 1    1    9    4 o  621.430   4.8219  3869.09   59.926  3844.95   84.220  3893.84   85.285  619.471   6.7978  623.390   6.8404 -3.918701 9.643706 
1 1 1    1    9    5 o  460.115   3.5656  2119.24   32.810  2108.28   46.154  2130.43   46.651  458.914   5.0286  461.315   5.0564 -2.401367 7.131198 
1 1 1    1    9    6 o  437.745   3.3868  1918.08   29.651  1916.17   41.877  1919.99   41.989  437.528   4.7856  437.962   4.7936 -0.4344482 6.773566 
1 1 1    1    9    7 o  153.958   1.2742  236.974   3.9223  233.545   5.4683  240.608   5.6293  152.811   1.7892  155.105   1.8147 -2.293152 2.548405 
1 1 1    1    9    8 o  278.372   2.1660  775.172   12.059  780.095   17.153  770.362   16.956  279.246   3.0714  277.499   3.0551 1.746735 4.332076 
1 1 1    1    9    9 o  181.666   1.4695  330.028   5.3379  327.548   7.4595  332.631   7.6418  180.967   2.0610  182.365   2.0952 -1.398148 2.938983 
1 1 1    1    9   10 o  556.405   4.2955  3100.61   47.799  3113.40   67.897  3088.05   67.303  557.541   6.0890  555.270   6.0604 2.270325 8.590937 
1 1 1    1    9   11 o  163.483   1.4814  266.901   4.7666  265.006   6.2005  269.638   7.4529  162.777   1.9046  164.189   2.2696 -1.411087 2.962889 
1 1 1    1    9   12 o  713.516   5.5022  5103.51   78.510  5148.79  112.002  5059.78  110.082  716.619   7.8146  710.413   7.7477 6.205750 11.00437 
1 1 1    1    9   13 o  106.669   1.2574  113.675   2.6235  113.215   3.3715  114.382   4.1768  106.397   1.5844  106.940   1.9529 -0.5438690 2.514760 
1 1 1    1    9   14 o  214.454   1.8465  458.979   7.8132  453.671   10.215  466.461   12.129  212.968   2.3982  215.939   2.8084 -2.970917 3.693050 
1 1 1    1    9   15 o  206.011   2.0359  425.621   7.9045  427.732   9.6883  421.420   13.670  206.790   2.3425  205.232   3.3305 1.558258 4.071787 
1 1 1    1    9   16 o  255.529   2.0740  655.937   10.318  665.369   13.213  641.194   16.519  257.906   2.5615  253.152   3.2626 4.753738 4.148004 
1 1 1    1    9   17 o  318.407   2.5624  1011.50   15.724  1003.38   19.713  1025.70   26.068  316.684   3.1125  320.130   4.0714 -3.445770 5.124833 
1 1 1    1    9   18 o  132.423   1.6645  161.401   4.0301  143.481   4.7078  210.545   7.7964  119.771   1.9653  145.074   2.6871 -25.30258 3.329085 
1 1 1    1    9   19 o  426.742   3.4062  1824.47   28.171  1827.81   35.695  1818.95   45.871  427.327   4.1765  426.157   5.3820 1.169739 6.812418 
1 1 1    1    9   20 o  305.857   2.4785  929.282   14.528  912.727   18.041  959.823   24.503  302.039   2.9865  309.675   3.9563 -7.636414 4.956930 
1 1 1    1    9   21 o   36.080   3.1117   13.644   2.0646   14.789   2.5344   11.385   3.5595   38.445   3.2962   33.715   5.2789 4.729923 6.223427 
1 1 1    1    9   22 o  110.597   1.5818  121.108   3.2882  118.787   3.9961  125.974   5.7863  108.979   1.8334  112.216   2.5782 -3.237259 3.163625 
1 1 1    1    9   23 o  200.216   1.9657  401.572   7.0974  402.247   8.3903  399.873   13.308  200.533   2.0920  199.898   3.3287 0.6351013 3.931470 
1 1 1    1    9   24 o  272.669   2.5462  746.736   12.596  750.352   14.964  737.944   23.334  273.856   2.7321  271.482   4.2976 2.374664 5.092474 
1 1 1    1    9   25 o  116.243   1.5661  134.707   3.1266  134.267   3.5926  136.080   6.3478  115.864   1.5504  116.622   2.7215 -0.7582474 3.132154 
1 1 1    1    9   26 o  101.916   1.6141  104.812   2.8072  105.653   3.2251  102.183   5.7022  102.778   1.5690  101.053   2.8214 1.724342 3.228267 
1 1 1    1    9   27 o  117.493   1.5898  137.357   3.2156  136.641   3.6972  139.583   6.5154  116.881   1.5816  118.105   2.7583 -1.224800 3.179580 
1 1 1    1    9   28 o  301.417   2.7325  913.915   14.351  918.149   16.643  901.638   28.340  302.895   2.7474  299.938   4.7242 2.957397 5.465027 
1 1 1    1    9   29 o  184.286   1.8387  342.573   5.9040  345.425   6.8529  334.363   11.629  185.820   1.8439  182.751   3.1817 3.068985 3.677414 
1 1 1    1    9   30 o  123.040   1.6093  150.370   3.4146  149.300   3.9276  153.681   6.9102  122.169   1.6074  123.910   2.7884 -1.740509 3.218548 
1 1 1    1    9   31 o  195.692   1.9239  382.495   6.4809  381.722   7.4574  384.880   13.100  195.334   1.9089  196.050   3.3410 -0.7164459 3.847868 
1 1 1    1    9   32 o  242.624   2.2759  586.891   9.4975  584.484   10.919  594.371   19.250  241.685   2.2589  243.563   3.9517 -1.877838 4.551764 
1 1 1    1    9   33 o  153.885   1.7159  236.071   4.5483  235.191   5.2332  238.791   9.1964  153.330   1.7065  154.440   2.9773 -1.109818 3.431708 
1 1 1    1    9   34 o  338.746   3.0746  1147.15   17.939  1143.92   20.647  1157.09   36.238  338.001   3.0543  339.491   5.3371 -1.489929 6.149270 
1 1 1    1    9   35 o  273.518   2.5323  745.403   11.886  741.509   13.647  757.636   24.190  272.180   2.5070  274.857   4.4005 -2.677368 5.064579 
1 1 1    1    9   36 o   57.432   2.6842   34.204   2.5671   35.193   2.9352   30.989   5.2944   59.295   2.4751   55.569   4.7639 3.726414 5.368461 
1 1 1    1    9   37 o  131.594   1.6529  174.391   3.7759  175.487   4.3721  171.174   7.4898  132.442   1.6506  130.746   2.8643 1.695679 3.305820 
1 1 1    1    9   38 o  152.775   1.7183  236.078   4.5803  238.696   5.3240  228.622   8.9846  154.460   1.7234  151.091   2.9732 3.368362 3.436615 
1 1 1    1    9   39 f  307.025   2.8004  949.276   14.976  953.584   17.365  936.771   29.586  308.593   2.8135  305.456   4.8428 3.136871 5.600803 
1 1 1    1    9   40 o  206.898   2.0795  422.203   7.5995  415.029   8.8316  442.670   14.917  203.636   2.1685  210.159   3.5489 -6.522568 4.158953 
1 1 1    1    9   41 o  231.417   2.1901  538.377   8.8343  540.299   10.244  532.802   17.449  232.333   2.2047  230.502   3.7849 1.830719 4.380189 
1 1 1    1    9   42 o   52.248   2.7952   27.175   2.5458   26.960   2.9441   27.812   5.0685   51.881   2.8374   52.614   4.8167 -0.7327652 5.590302 
1 1 1    1    9   43 o  275.193   2.5423  759.877   12.122  760.513   14.005  757.975   24.205  275.598   2.5408  274.787   4.4043 0.8111877 5.084683 
1 1 1    1    9   44 o  122.296   1.6891  148.608   3.6909  147.243   4.3264  152.258   7.0745  121.303   1.7833  123.287   2.8691 -1.984016 3.378152 
1 1 1    1    9   45 o  116.785   1.6906  135.745   3.4138  134.943   3.9331  138.197   6.8741  116.127   1.6935  117.443   2.9266 -1.315956 3.381223 
1 1 1    1    9   46 o   97.916   1.8392   93.906   3.3705   90.249   4.0625  101.983   6.0375   94.949   2.1393  100.883   2.9923 -5.933884 3.678404 
1 1 1    1    9   47 o   96.967   1.8071   95.495   2.9893   96.746   3.4386   91.627   6.0484   98.324   1.7486   95.609   3.1631 2.714622 3.614222 
1 1 1    1    9   48 o   33.743   3.6758   11.781   2.2875   12.112   2.8434   11.173   3.8515   34.730   4.0936   32.756   6.1064 1.973667 7.351566 
1 1 1    1    9   49 o  191.077   1.7064  365.772   6.3342  366.219   8.0549  365.047   10.254  191.263   2.1057  190.891   2.6857 0.3720093 3.412801 
1 1 1    1    9   50 o   27.321   4.7022   7.7079   2.5185   6.9750   3.2716   8.7740   3.9459   25.770   6.3748   28.873   6.9142 -3.103710 9.404462 
1 1 1    1    9   51 o   56.325   2.4251   32.027   2.7116   33.976   3.6918   29.743   3.9958   58.211   3.1711   54.439   3.6699 3.771175 4.850153 
1 1 1    1    9   52 o   65.324   2.0336   42.890   2.6413   37.314   3.7150   48.589   3.7559   61.010   3.0446   69.639   2.6967 -8.628994 4.067183 
1 1 1    1    9   53 o  288.880   2.2994  837.027   13.285  836.755   18.789  837.299   18.787  288.833   3.2526  288.927   3.2511 -0.9429932E-01 4.598794 
1 1 1    1    9   54 o  198.537   1.7023  394.850   6.7586  391.722   9.4792  398.084   9.6390  197.739   2.3969  199.336   2.4178 -1.596222 3.404521 
1 1 1    1    9   55 o   75.143   1.8064   56.624   2.7124   59.309   3.8327   53.931   3.8390   76.932   2.4910   73.353   2.6168 3.578568 3.612824 
1 1 1    1    9   56 o  111.525   1.4681  124.563   3.2744  124.195   4.5981  124.941   4.6639  111.359   2.0646  111.691   2.0879 -0.3319473 2.936261 
1 1 1    1    9   57 o   87.349   1.6466   76.392   2.8735   71.547   4.0066   81.524   4.1234   84.496   2.3709   90.202   2.2857 -5.705727 3.293221 
1 1 1    1    9   58 o  147.048   1.4918  216.587   4.3867  214.667   6.1410  218.588   6.2683  146.383   2.0976  147.712   2.1218 -1.328064 2.983600 
1 1 1    1    9   59 f   17.658   4.6602   0.9341   2.5617  -2.9964   3.5602   5.1539   3.6889   12.689   5.8816   22.628   7.2303 -9.938419 9.320454 
1 1 1    1    9   60 o  142.279   1.4754  202.853   4.1982  205.224   5.9690  200.532   5.9057  143.102   2.0856  141.456   2.0875 1.645752 2.950778 
1 1 1    1    9   61 o   58.905   2.2436   34.909   2.6395   32.837   3.7363   36.974   3.7294   57.149   3.2689   60.661   3.0740 -3.511925 4.487192 
1 1 1    1    9   62 o   70.511   1.9387   49.912   2.7289   49.577   3.7405   50.293   3.9902   70.267   2.6616   70.755   2.8197 -0.4882050 3.877486 
1 1 1    1    9   63 o   60.120   2.2708   36.503   2.7194   38.094   3.7354   34.709   3.9666   61.539   3.0350   58.700   3.3787 2.838921 4.541697 
1 1 1    1    9   64 o   70.343   2.0350   49.850   2.8571   51.948   3.9750   47.607   4.1096   71.892   2.7646   68.794   2.9869 3.097893 4.069916 
1 1 1    1    9   65 o   77.996   1.9133   61.161   2.9842   62.027   4.2577   60.325   4.1840   78.538   2.7106   77.454   2.7010 1.083496 3.826544 
1 1 1    1    9   66 o   87.055   1.8207   76.135   3.1668   74.562   4.3633   77.887   4.6035   86.113   2.5334   87.997   2.6157 -1.883499 3.641465 
1 1 1    1    9   67 o   35.296   4.4221   13.466   2.9593   18.515   4.2175   8.5685   4.1534   42.539   4.9571   28.053   7.3244 14.48615 8.844189 
1 1 1    1    9   68 o   62.656   2.4550   39.762   3.0758   40.655   4.3529   38.872   4.3469   63.367   3.4346   61.945   3.5087 1.422073 4.909936 
1 1 1    1    9   69 o   41.873   3.7612   18.164   3.1333   20.014   4.3979   16.257   4.4651   44.125   4.9835   39.620   5.6350 4.505737 7.522466 
1 1 1    1    9   70 o   97.182   1.9148   95.309   3.7194   96.826   5.1983   93.719   5.3241   97.991   2.6524   96.373   2.7622 1.618721 3.829540 
1 1 1    1    9   71 o   61.569   2.8483   38.702   3.5067   39.272   5.0180   38.158   4.9025   62.006   4.0464   61.132   4.0097 0.8735886 5.696604 
1 1 1    1    9   72 o   60.650   2.9504   37.609   3.5786   37.116   5.0292   38.115   5.0932   60.246   4.1739   61.053   4.1712 -0.8067398 5.900838 
1 1 1    1    9   73 o   52.863   3.5072   28.993   3.6956   26.532   5.2524   31.406   5.2007   50.549   5.1953   55.177   4.7127 -4.627598 7.014338 
1 1 1    1    9   74 o   22.842   5.9108   5.0011   3.5588   3.8803   4.9990   6.1531   5.0677   21.415   8.2463   24.268   8.4704 -2.852364 11.82155 
1 1 1    1    9   75 o   57.083   3.1972   33.508   3.6493   33.271   5.2064   33.738   5.1165   56.864   4.5779   57.301   4.4645 -0.4373016 6.394475 
1 1 1    1    9   76 o   18.572   5.2628  -1.4028   3.6232  -8.7966   5.0537   6.4168   5.1972   12.470   6.0952   24.674   8.5812 -12.20395 10.52560 
1 1 1    1    9   77 o   53.339   3.4453   29.491   3.6733   28.808   5.0903   30.234   5.3059   52.712   4.8284   53.966   4.9160 -1.253975 6.890604 
1 1 1    1    9   78 o   66.753   2.9254   45.874   3.8875   40.376   5.4273   51.667   5.5710   62.550   4.3384   70.956   3.9256 -8.406940 5.850834 
1 1 1    1    9   79 o   25.376   6.1326   6.9866   3.7420   6.9840   5.4109   6.9889   5.1805   25.419   8.7639   25.333   8.5808 0.8612061E-01 12.26529 
1 1 1    1    9   80 o  101.502   2.2098  104.804   4.4827  109.758   6.3609   99.917   6.3184  103.920   3.0605   99.084   3.1884 4.836288 4.419565 
1 1 1    1    9   81 o   37.430   6.0433   16.389   4.4266   17.340   6.1055   15.335   6.4273   38.851   8.1213   36.009   8.9517 2.841194 12.08667 
1 1 1    1    9   82 o   41.766   5.6600   19.920   4.5531   19.330   6.4437   20.509   6.4344   41.053   8.1373   42.478   7.8693 -1.424938 11.31997 
1 1 1    1    9   83 o   67.866   4.2283   49.840   5.7368   51.495   8.1321   48.200   8.0941   69.066   5.8872   66.665   6.0708 2.401566 8.456531 
1 1 1    1    9   84 o   57.616   6.8948   40.568   7.7173   42.213   11.659   39.284   10.296   57.674   10.496   57.558   8.9437 0.1161118 13.78956 
1 1 1    1    9   85 o   58.698   9.8142   55.995   12.595   33.792   18.184   76.472   17.463   41.975   15.851   75.420   11.577 -33.44427 19.62836 
1 1 1    1    9   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   10    0 o  419.657   4.6623  1762.99   39.092  1809.60   56.340  1719.72   54.286  425.000   6.6318  414.313   6.5550 0.000000 0.000000 
1 1 1    1   10    1 o  438.677   3.4365  1926.53   30.149  1940.19   42.938  1913.24   42.341  440.209   4.8770  437.145   4.8429 3.064484 6.873079 
1 1 1    1   10    2 o  217.949   1.7339  475.153   7.5579  473.588   10.647  476.742   10.730  217.587   2.4466  218.310   2.4576 -0.7228851 3.467803 
1 1 1    1   10    3 o  211.911   1.6871  449.139   7.1495  445.628   10.026  452.773   10.198  211.068   2.3750  212.753   2.3968 -1.684769 3.374162 
1 1 1    1   10    4 o  519.649   4.0394  2704.88   41.980  2696.80   59.176  2713.06   59.564  518.870   5.7024  520.428   5.7226 -1.557983 8.078709 
1 1 1    1   10    5 o  184.328   1.4892  339.759   5.4891  335.682   7.6717  344.036   7.8571  183.195   2.0939  185.460   2.1183 -2.264893 2.978475 
1 1 1    1   10    6 o  199.877   1.5997  399.599   6.3945  397.806   8.9922  401.433   9.0950  199.424   2.2546  200.331   2.2700 -0.9067383 3.199356 
1 1 1    1   10    7 o  205.066   1.6380  420.565   6.7172  425.472   9.5912  415.841   9.4104  206.240   2.3252  203.893   2.3077 2.347107 3.275995 
1 1 1    1   10    8 o  121.383   1.1393  147.309   2.7652  144.862   3.8640  149.879   3.9590  120.350   1.6053  122.416   1.6170 -2.066063 2.278544 
1 1 1    1   10    9 o  348.597   2.7049  1216.17   18.858  1216.52   26.668  1215.82   26.671  348.648   3.8245  348.547   3.8261 0.1009521 5.409763 
1 1 1    1   10   10 o   86.626   1.4857   73.889   2.5471   60.713   3.3920   90.924   3.8569   77.908   2.1769   95.343   2.0226 -17.43484 2.971496 
1 1 1    1   10   11 o  512.644   3.9597  2632.63   40.598  2626.48   57.284  2638.84   57.547  512.044   5.5936  513.245   5.6061 -1.201416 7.919443 
1 1 1    1   10   12 o  241.935   1.9117  585.471   9.2488  580.248   12.949  590.910   13.214  240.834   2.6884  243.035   2.7186 -2.201355 3.823415 
1 1 1    1   10   13 o  180.586   1.4949  325.865   5.3945  318.673   7.4456  333.812   7.8264  178.492   2.0857  182.681   2.1421 -4.189072 2.989783 
1 1 1    1   10   14 f  229.567   1.8288  526.959   8.3928  518.963   11.664  535.542   12.085  227.763   2.5607  231.371   2.6117 -3.607788 3.657568 
1 1 1    1   10   15 o  174.646   1.6003  303.987   5.4834  299.465   7.0715  310.808   8.6842  173.028   2.0434  176.264   2.4634 -3.236343 3.200621 
1 1 1    1   10   16 o  602.638   4.8025  3647.48   56.164  3663.04   71.359  3622.14   91.044  604.550   5.9019  600.727   7.5778 3.822998 9.604976 
1 1 1    1   10   17 o   61.009   2.6701   43.024   2.7568   61.843   3.6767   18.858   4.1665   78.626   2.3381   43.391   4.8011 35.23424 5.340117 
1 1 1    1   10   18 o  489.933   3.9052  2412.34   37.207  2435.02   47.492  2376.30   59.867  493.050   4.8162  486.815   6.1488 6.234711 7.810468 
1 1 1    1   10   19 o   82.465   1.4924   69.340   2.3240   72.265   2.8833   63.917   3.9262   85.000   1.6961   79.930   2.4561 5.070015 2.984780 
1 1 1    1   10   20 o   93.269   1.5202   89.109   2.7617   99.394   3.6579   75.474   4.2116   99.683   1.8347   86.855   2.4245 12.82798 3.040480 
1 1 1    1   10   21 o  313.045   2.5378  975.688   15.254  962.127   19.006  1000.23   25.571  310.053   3.0650  316.036   4.0456 -5.983063 5.075528 
1 1 1    1   10   22 o  145.634   1.4935  212.414   4.2802  213.487   5.5834  210.885   6.6656  146.086   1.9110  145.182   2.2956 0.9044189 2.986926 
1 1 1    1   10   23 f   60.280   2.2052   36.152   2.2916   35.938   2.6363   36.815   4.6354   59.932   2.1994   60.628   3.8229 -0.6955338 4.410377 
1 1 1    1   10   24 o  358.358   3.3059  1285.74   21.351  1283.44   25.210  1291.57   40.151  357.991   3.5211  358.726   5.5963 -0.7350769 6.611877 
1 1 1    1   10   25 o  250.462   2.3726  625.660   10.666  622.501   12.550  633.875   20.238  249.404   2.5161  251.521   4.0232 -2.117462 4.745172 
1 1 1    1   10   26 o  114.599   1.5709  131.256   3.0459  131.121   3.4781  131.698   6.3092  114.492   1.5189  114.707   2.7501 -0.2146530 3.141712 
1 1 1    1   10   27 o   63.549   2.1011   38.436   2.2690   36.784   2.5714   44.248   4.8226   60.633   2.1204   66.466   3.6279 -5.832809 4.202106 
1 1 1    1   10   28 o  120.057   1.5704  147.489   3.2741  150.974   3.8091  137.634   6.4061  122.853   1.5503  117.262   2.7315 5.590744 3.140820 
1 1 1    1   10   29 o  195.360   1.9102  383.269   6.4662  384.520   7.4746  379.550   12.891  196.044   1.9064  194.677   3.3108 1.366928 3.820429 
1 1 1    1   10   30 o  219.081   2.0833  482.554   7.9255  484.596   9.1738  476.546   15.737  220.067   2.0843  218.096   3.6079 1.971222 4.166684 
1 1 1    1   10   31 o  175.458   1.7947  309.481   5.4579  310.824   6.3118  305.500   10.867  176.259   1.7905  174.657   3.1108 1.601868 3.589308 
1 1 1    1   10   32 o   30.974   4.5593   11.026   2.3460   12.059   2.6729   7.5594   4.8961   34.685   3.8530   27.263   8.2647 7.422163 9.118679 
1 1 1    1   10   33 o  147.586   1.6822  219.819   4.2972  221.648   4.9710  214.413   8.5478  148.844   1.6699  146.327   2.9208 2.517899 3.364429 
1 1 1    1   10   34 o  128.929   1.6528  168.602   3.6745  170.830   4.2483  161.984   7.3215  130.673   1.6255  127.185   2.8783 3.487968 3.305569 
1 1 1    1   10   35 o  108.087   1.7374  117.959   3.2177  118.926   3.7040  114.985   6.4958  109.026   1.6987  107.147   3.0312 1.879204 3.474745 
1 1 1    1   10   36 o  163.721   1.7558  272.005   5.0402  276.089   5.8801  260.694   9.7859  166.113   1.7699  161.328   3.0329 4.784607 3.511572 
1 1 1    1   10   37 o  106.504   1.7109  114.343   3.1239  115.092   3.5955  112.033   6.3094  107.252   1.6762  105.756   2.9830 1.496628 3.421705 
1 1 1    1   10   38 o   23.896   5.2933   5.5871   2.5288   5.6547   2.8787   5.3589   5.2924   23.269   6.1082   24.524   8.6467 -1.255642 10.58653 
1 1 1    1   10   39 o  172.826   1.8177  300.920   5.4458  302.795   6.3014  295.388   10.824  173.953   1.8112  171.699   3.1520 2.254517 3.635383 
1 1 1    1   10   40 o   98.549   1.7752   97.181   3.4990   97.181   3.4990  ?   ?    98.549   1.7752  ?   ?       ?      ? 
1 1 1    1   10   41 o   84.303   1.9749   72.386   2.8882   73.641   3.3530   68.777   5.6857   85.779   1.9544   82.827   3.4323 2.951996 3.949723 
1 1 1    1   10   42 o  111.422   1.7216  125.952   3.3389  127.687   3.8792  120.992   6.5589  112.960   1.7170  109.884   2.9845 3.075951 3.443156 
1 1 1    1   10   43 o  117.294   1.6893  139.534   3.4847  141.549   4.0715  134.016   6.7379  118.934   1.7116  115.653   2.9130 3.281540 3.378634 
1 1 1    1   10   44 o   91.079   1.8961   84.684   3.0118   86.416   3.5090   79.839   5.8695   92.921   1.8882   89.238   3.2887 3.682732 3.792196 
1 1 1    1   10   45 o  147.419   1.7620  215.492   4.4227  213.560   5.0547  221.800   9.1338  146.082   1.7301  148.755   3.0701 -2.672241 3.524005 
1 1 1    1   10   46 o  254.874   2.3846  653.273   10.570  655.171   12.242  647.710   20.954  255.782   2.3931  253.966   4.1253 1.815384 4.769158 
1 1 1    1   10   47 o  206.456   2.0286  428.691   7.2919  430.322   8.4515  423.942   14.423  207.333   2.0382  205.579   3.5080 1.754562 4.057119 
1 1 1    1   10   48 o   38.567   3.4988   14.410   2.6228   10.408   3.3921   20.358   4.1357   32.142   5.2768   44.993   4.5960 -12.85071 6.997672 
1 1 1    1   10   49 o   58.781   2.2965   34.564   2.6767   34.015   3.5470   35.291   4.0793   58.250   3.0446   59.312   3.4388 -1.062321 4.592975 
1 1 1    1   10   50 o  111.430   1.5125  123.366   3.2878  120.127   4.1836  128.596   5.3168  109.547   1.9095  113.313   2.3460 -3.766602 3.024908 
1 1 1    1   10   51 o  128.398   1.6739  164.904   4.2942  170.474   6.2449  159.909   5.9144  130.449   2.3936  126.348   2.3405 4.101997 3.347761 
1 1 1    1   10   52 o   29.335   4.4340   8.5089   2.6356   4.3859   3.4691   14.138   4.0534   21.252   7.0218   37.419   5.4163 -16.16690 8.868008 
1 1 1    1   10   53 o   94.925   1.5521   90.253   2.9456   86.964   4.1431   93.614   4.1888   93.174   2.2233   96.676   2.1664 -3.501144 3.104250 
1 1 1    1   10   54 o  119.702   1.4576  143.531   3.4885  144.380   4.8837  142.645   4.9850  120.067   2.0337  119.338   2.0886 0.7286453 2.915171 
1 1 1    1   10   55 o   58.795   2.2156   34.726   2.6031   36.274   3.6738   33.165   3.6889   60.117   3.0555   57.473   3.2093 2.644558 4.431209 
1 1 1    1   10   56 o   97.585   1.5452   95.174   3.0118   90.109   4.1358  100.892   4.3947   94.829   2.1806  100.341   2.1899 -5.512611 3.090434 
1 1 1    1   10   57 o  182.312   1.6276  333.229   5.9345  334.883   8.3699  331.557   8.4157  182.769   2.2897  181.855   2.3139 0.9148407 3.255279 
1 1 1    1   10   58 o   47.333   2.7551   22.474   2.6022   21.000   3.5403   24.206   3.8379   45.654   3.8774   49.012   3.9153 -3.357990 5.510293 
1 1 1    1   10   59 o  138.847   1.4768  192.910   4.0955  187.459   5.6208  199.079   5.9798  136.765   2.0549  140.929   2.1216 -4.164734 2.953586 
1 1 1    1   10   60 o   54.623   2.4001   29.981   2.6151   29.183   3.5523   30.926   3.8639   53.841   3.2989   55.404   3.4870 -1.563660 4.800196 
1 1 1    1   10   61 o   53.012   2.4317   28.313   2.5770   29.489   3.6670   27.166   3.6224   54.105   3.3888   51.919   3.4884 2.185497 4.863449 
1 1 1    1   10   62 o   70.005   1.9963   48.998   2.7869   44.669   3.7871   54.110   4.1158   66.650   2.8410   73.361   2.8052 -6.711334 3.992568 
1 1 1    1   10   63 o   47.919   2.9873   23.548   2.8262   25.559   3.8179   21.110   4.2037   50.272   3.7973   45.566   4.6127 4.705723 5.974677 
1 1 1    1   10   64 o   51.891   2.7889   27.255   2.8893   25.070   4.0136   29.605   4.1625   49.719   4.0363   54.063   3.8497 -4.344227 5.577855 
1 1 1    1   10   65 o   57.851   2.5870   33.800   2.9880   32.272   4.0807   35.567   4.3872   56.455   3.6141   59.248   3.7024 -2.793495 5.173961 
1 1 1    1   10   66 f   21.056   5.1638   3.1757   2.9699  -0.6235   4.0212   7.7348   4.4050   15.475   6.7877   26.637   7.7837 -11.16180 10.32759 
1 1 1    1   10   67 o   97.689   1.8116   96.115   3.5367   95.576   4.9005   96.701   5.1093   97.416   2.5152   97.961   2.6078 -0.5453262 3.623144 
1 1 1    1   10   68 o   29.398   5.3362   9.6308   3.1641   10.563   4.3114   8.5421   4.6583   31.016   7.1002   27.781   7.9678 3.234568 10.67235 
1 1 1    1   10   69 o   26.575   5.8266   7.7208   3.4162   6.8157   4.6718   8.7610   5.0082   25.131   8.1474   28.019   8.3318 -2.887754 11.65328 
1 1 1    1   10   70 o   45.066   3.8839   21.008   3.4922   19.290   4.7667   22.998   5.1309   43.073   5.5333   47.058   5.4516 -3.985176 7.767730 
1 1 1    1   10   71 o   23.043   5.9052   4.9615   3.5925   7.1952   5.1520   2.8475   5.0120   25.744   8.5571   20.341   8.1401 5.402342 11.81040 
1 1 1    1   10   72 o   38.689   4.9328   16.612   3.6628   19.895   5.0501   12.968   5.3203   43.532   5.8004   33.845   7.9803 9.687176 9.865634 
1 1 1    1   10   73 o   73.104   2.7123   54.530   3.9654   54.736   5.5903   54.321   5.6257   73.251   3.8159   72.958   3.8555 0.2927322 5.424514 
1 1 1    1   10   74 o   13.960   4.7112  -6.2528   3.6999  -7.2258   5.1709  -5.2320   5.2964   13.353   6.4454   14.566   6.8729 -1.212837 9.422311 
1 1 1    1   10   75 o   94.447   2.2508   90.561   4.2494   89.032   5.8981   92.211   6.1275   93.634   3.1496   95.260   3.2162 -1.626045 4.501531 
1 1 1    1   10   76 f   50.238   3.8013   26.532   3.7960   26.948   5.1232   26.024   5.6524   50.819   5.0407   49.657   5.6914 1.161999 7.602646 
1 1 1    1   10   77 o   48.610   4.0980   24.897   3.9803   25.956   5.6109   23.824   5.6473   49.714   5.6432   47.505   5.9439 2.209042 8.196037 
1 1 1    1   10   78 o   20.332   5.7601   1.7477   3.8743  -2.6090   5.4382   6.2380   5.5210   16.245   7.4242   24.419   8.8090 -8.173664 11.52030 
1 1 1    1   10   79 o   56.097   3.6169   32.907   4.0523   35.267   5.7980   30.652   5.6659   58.124   4.9876   54.070   5.2394 4.054028 7.233774 
1 1 1    1   10   80 o   56.657   3.7942   33.808   4.2837   34.031   5.8320   33.545   6.3126   56.989   5.1168   56.325   5.6038 0.6642990 7.588399 
1 1 1    1   10   81 o   59.712   3.8172   37.942   4.5363   39.226   6.1943   36.456   6.6618   61.004   5.0769   58.420   5.7016 2.583687 7.634371 
1 1 1    1   10   82 o  100.928   3.6026  108.288   7.2563  109.211   9.9736  107.250   10.577  101.598   4.9084  100.257   5.2748 1.340881 7.205269 
1 1 1    1   10   83 o   25.426   7.8754   3.3171   8.1770   9.6213   10.316  -7.3403   13.413   28.475   11.561   22.378   10.698 6.096806 15.75081 
1 1 1    1   10   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   11    0 o  142.284   1.7466  202.392   4.9621  196.543   6.8373  208.900   7.2127  140.115   2.4415  144.453   2.4982 0.000000 0.000000 
1 1 1    1   11    1 o  390.997   3.0771  1530.83   24.062  1534.13   34.102  1527.57   33.958  391.415   4.3562  390.579   4.3471 0.8364868 6.154142 
1 1 1    1   11    2 o  135.252   1.2884  183.168   3.4459  184.292   4.5523  181.660   5.2733  135.740   1.6769  134.763   1.9565 0.9775696 2.576788 
1 1 1    1   11    3 o  406.340   3.1776  1653.52   25.824  1652.51   36.491  1654.54   36.549  406.216   4.4916  406.465   4.4960 -0.2485046 6.355162 
1 1 1    1   11    4 o  119.895   1.2327  143.930   2.9079  144.622   3.7910  142.941   4.5322  120.248   1.5763  119.542   1.8956 0.7057419 2.465410 
1 1 1    1   11    5 o  417.967   3.2520  1749.21   27.178  1771.65   38.933  1727.88   37.958  420.577   4.6285  415.358   4.5693 5.218994 6.503905 
1 1 1    1   11    6 o   92.014   1.1754   84.457   2.1357   83.293   2.7972   86.084   3.3071   91.257   1.5326   92.771   1.7824 -1.513512 2.350708 
1 1 1    1   11    7 o  338.233   2.6354  1145.09   17.826  1155.79   25.420  1134.74   25.004  339.787   3.7405  336.680   3.7133 3.106628 5.270707 
1 1 1    1   11    8 o  266.133   2.0912  708.547   11.128  700.169   15.527  717.395   15.956  264.517   2.9350  267.749   2.9796 -3.231323 4.182434 
1 1 1    1   11    9 o  145.624   1.2813  212.059   3.7304  209.895   5.1969  214.360   5.3579  144.859   1.7938  146.390   1.8300 -1.531784 2.562522 
1 1 1    1   11   10 o  139.790   1.3673  192.972   3.7301  184.655   4.7331  206.603   6.0596  135.870   1.7418  143.710   2.1083 -7.839600 2.734694 
1 1 1    1   11   11 o   76.236   1.4635   58.623   2.1385   59.883   2.6825   56.426   3.5423   77.374   1.7334   75.099   2.3584 2.274727 2.926946 
1 1 1    1   11   12 o  287.613   2.2499  827.498   12.936  813.107   17.960  843.010   18.646  285.019   3.1507  290.207   3.2126 -5.188416 4.499740 
1 1 1    1   11   13 o  209.128   1.8358  435.444   7.5350  426.587   9.7127  448.831   11.942  206.484   2.3519  211.773   2.8194 -5.289917 3.671621 
1 1 1    1   11   14 o  315.703   2.6669  995.196   16.589  981.255   21.602  1015.23   25.899  313.055   3.4502  318.352   4.0676 -5.296906 5.333813 
1 1 1    1   11   15 o  273.546   2.2196  752.405   11.820  763.920   15.137  734.416   18.920  276.276   2.7395  270.817   3.4932 5.458588 4.439245 
1 1 1    1   11   16 o  182.053   1.5783  330.825   5.5176  328.779   6.8880  334.488   9.2175  181.284   1.8998  182.822   2.5209 -1.537643 3.156587 
1 1 1    1   11   17 o  108.034   1.3008  115.594   2.6453  113.385   3.2194  120.185   4.6411  106.468   1.5119  109.599   2.1173 -3.131607 2.601693 
1 1 1    1   11   18 o  269.494   2.1929  728.909   11.470  734.635   14.590  719.645   18.560  270.922   2.6927  268.066   3.4618 2.855774 4.385768 
1 1 1    1   11   19 o  198.906   1.6913  396.494   6.5034  398.198   8.2147  393.633   10.645  199.497   2.0588  198.314   2.6839 1.182953 3.382634 
1 1 1    1   11   20 o  221.088   1.8490  488.399   7.8723  486.230   9.8691  492.193   13.053  220.439   2.2385  221.736   2.9434 -1.297745 3.697937 
1 1 1    1   11   21 o  145.841   1.5505  211.303   4.4883  201.263   5.9359  224.707   6.8585  141.828   2.0926  149.853   2.2884 -8.024887 3.100968 
1 1 1    1   11   22 o  231.038   1.9192  535.282   8.5841  538.269   10.870  530.330   13.993  231.924   2.3434  230.151   3.0400 1.772751 3.838369 
1 1 1    1   11   23 o  157.231   1.6803  243.693   4.6508  239.702   5.3951  255.235   9.1758  154.791   1.7427  159.671   2.8733 -4.879883 3.360522 
1 1 1    1   11   24 o  165.091   1.7343  272.419   5.1012  271.979   5.9801  273.594   9.7750  164.879   1.8135  165.304   2.9567 -0.4244537 3.468522 
1 1 1    1   11   25 o   51.479   2.7620   29.295   2.5249   34.280   3.1191   19.818   4.3006   58.518   2.6651   44.440   4.8387 14.07837 5.524100 
1 1 1    1   11   26 o   65.518   2.0671   44.323   2.2616   45.487   2.5868   40.549   4.6591   67.425   1.9183   63.612   3.6621 3.813053 4.134144 
1 1 1    1   11   27 o   57.540   2.3100   32.241   2.3232   31.313   2.6772   35.073   4.6749   55.932   2.3932   59.149   3.9518 -3.216568 4.620013 
1 1 1    1   11   28 o  265.010   2.5129  694.863   11.796  684.852   13.739  722.931   23.007  261.549   2.6265  268.470   4.2848 -6.921265 5.025730 
1 1 1    1   11   29 o   60.436   2.4073   39.414   2.3764   41.823   2.7228   31.712   4.8686   64.646   2.1059   56.226   4.3295 8.420620 4.814536 
1 1 1    1   11   30 o  276.334   2.6039  763.772   12.935  761.736   15.246  769.004   24.440  275.817   2.7637  276.852   4.4140 -1.034882 5.207813 
1 1 1    1   11   31 o  124.101   1.7321  152.900   3.9908  150.800   4.8028  157.585   7.1729  122.759   1.9562  125.443   2.8590 -2.683426 3.464214 
1 1 1    1   11   32 o  143.582   1.6656  206.264   4.7831  206.264   4.7831  ?   ?   143.582   1.6656  ?   ?       ?      ? 
1 1 1    1   11   33 o   37.965   4.0335   15.547   2.4536   16.254   2.8148   13.312   5.0062   40.267   3.4952   35.664   7.2706 4.603447 8.067081 
1 1 1    1   11   34 o   79.903   1.9933   64.909   2.6932   65.774   3.0860   62.146   5.5162   81.071   1.9032   78.735   3.5030 2.335991 3.986645 
1 1 1    1   11   35 o   72.462   2.2101   53.343   2.7183   54.016   3.1194   51.221   5.5410   73.463   2.1231   71.462   3.8768 2.000198 4.420133 
1 1 1    1   11   36 o  115.454   1.8040  136.269   3.7735  140.323   4.5085  126.788   6.8955  118.415   1.9037  112.494   3.0648 5.921127 3.607948 
1 1 1    1   11   37 o  154.493   1.8025  237.595   4.9675  235.890   5.8199  242.170   9.5340  153.527   1.8954  155.459   3.0664 -1.932373 3.604921 
1 1 1    1   11   38 o  103.378   1.8425  106.249   3.3556  105.385   3.9021  108.701   6.5747  102.615   1.9013  104.141   3.1566 -1.526176 3.685016 
1 1 1    1   11   39 o  167.616   1.8634  281.613   5.6365  281.895   6.6655  280.904   10.559  167.822   1.9859  167.411   3.1537 0.4102020 3.726853 
1 1 1    1   11   40 o   98.228   1.8851   95.694   3.3105   94.543   3.8793   98.779   6.3507   97.188   1.9958   99.269   3.1987 -2.080917 3.770285 
1 1 1    1   11   41 o   30.416   4.8567   11.646   2.7286   14.028   3.1395   4.2902   5.5173   37.373   4.2002   23.459   8.7584 13.91333 9.713433 
1 1 1    1   11   42 o   42.573   3.8025   18.818   2.7156   19.322   3.1136   17.215   5.5510   43.888   3.5472   41.259   6.7270 2.628830 7.604938 
1 1 1    1   11   43 o   77.293   2.2491   58.384   3.0954   56.667   3.6042   63.209   6.0428   75.224   2.3957   79.361   3.8071 -4.137589 4.498151 
1 1 1    1   11   44 o   43.636   3.6736   19.156   2.7634   19.138   3.1841   19.213   5.5626   43.671   3.6455   43.602   6.3789 0.6964493E-01 7.347144 
1 1 1    1   11   45 o  116.762   1.7838  136.707   3.6073  136.848   4.1668  136.284   7.2074  116.932   1.7817  116.591   3.0909 0.3409348 3.567632 
1 1 1    1   11   46 o  118.652   1.7859  143.547   3.6921  146.274   4.2978  135.864   7.2129  120.893   1.7775  116.411   3.0980 4.481667 3.571743 
1 1 1    1   11   47 o   71.694   2.2751   51.844   2.8100   52.131   3.2412   50.977   5.6380   72.150   2.2462   71.238   3.9572 0.9115601 4.550211 
1 1 1    1   11   48 o   69.029   2.0478   47.578   2.7947   46.509   3.6655   49.061   4.3192   68.120   2.6905   69.938   3.0878 -1.818604 4.095553 
1 1 1    1   11   49 o  144.315   1.5528  207.960   4.3796  205.619   5.6106  211.613   7.0072  143.303   1.9576  145.328   2.4108 -2.025726 3.105504 
1 1 1    1   11   50 o   73.351   1.9690   53.998   2.8435   54.224   3.7125   53.677   4.4228   73.555   2.5236   73.148   3.0232 0.4071579 3.938066 
1 1 1    1   11   51 o  188.105   1.7798  354.604   6.6322  354.244   8.7929  355.080   10.101  188.024   2.3383  188.185   2.6839 -0.1615906 3.559597 
1 1 1    1   11   52 o   64.091   2.1843   41.163   2.7750   40.732   3.6782   41.733   4.2280   63.718   2.8863   64.465   3.2793 -0.7470741 4.368598 
1 1 1    1   11   53 o   23.992   4.8442   5.9335   2.5086   7.8566   3.5778   4.0737   3.5184   27.238   6.6226   20.747   7.0715 6.491459 9.688390 
1 1 1    1   11   54 o   16.362   4.7172   0.9330   2.4826   2.1031   3.4375  -0.3426   3.5892   17.665   6.8308   15.058   6.5074 2.607609 9.434299 
1 1 1    1   11   55 f   75.594   1.7754   57.220   2.6800   61.907   3.8739   52.917   3.7116   78.562   2.4655   72.626   2.5553 5.936333 3.550766 
1 1 1    1   11   56 f   78.316   1.7371   61.532   2.7198   61.867   3.7987   61.180   3.8958   78.538   2.4184   78.094   2.4943 0.4445496 3.474239 
1 1 1    1   11   57 o   86.716   1.6776   75.451   2.9087   77.653   4.1235   73.270   4.1036   87.978   2.3435   85.453   2.4011 2.525879 3.355176 
1 1 1    1   11   58 o  131.811   1.4690  174.221   3.8724  174.323   5.4524  174.117   5.5007  131.851   2.0676  131.770   2.0872 0.8119202E-01 2.937952 
1 1 1    1   11   59 o  101.755   1.7157  103.579   3.4564  106.458   5.3093  101.461   4.5535  102.952   2.5785  100.557   2.2642 2.394897 3.431487 
1 1 1    1   11   60 o   58.585   2.3286   35.136   2.6795   41.654   3.7304   28.190   3.8512   64.338   2.8991   52.832   3.6448 11.50524 4.657130 
1 1 1    1   11   61 o   78.257   1.8632   61.563   2.9151   60.371   4.0566   62.836   4.1918   77.477   2.6179   79.037   2.6518 -1.559845 3.726330 
1 1 1    1   11   62 o   50.930   2.7794   26.411   2.8191   28.399   3.9229   24.287   4.0539   52.960   3.7036   48.899   4.1452 4.060444 5.558733 
1 1 1    1   11   63 o   98.677   1.7343   97.941   3.4223  100.066   4.8846   95.892   4.7964   99.729   2.4489   97.625   2.4566 2.103989 3.468696 
1 1 1    1   11   64 o  100.396   1.7543  101.494   3.5215  102.174   4.9288  100.785   5.0331  100.749   2.4461  100.043   2.5155 0.7062683 3.508695 
1 1 1    1   11   65 o   60.623   2.6545   37.395   3.2121   38.276   4.4398   36.428   4.6530   61.408   3.6150   59.838   3.8880 1.569630 5.308949 
1 1 1    1   11   66 o   54.946   2.9372   30.804   3.2236   30.161   4.4306   31.526   4.6990   54.360   4.0752   55.532   4.2309 -1.172215 5.874303 
1 1 1    1   11   67 o   39.470   4.3867   16.499   3.3626   14.135   4.6187   19.165   4.9050   36.075   6.6512   42.866   5.7213 -6.791279 8.773355 
1 1 1    1   11   68 o   94.610   2.0191   90.356   3.8157   88.344   5.2419   92.625   5.5649   93.509   2.8029   95.711   2.9072 -2.201881 4.038271 
1 1 1    1   11   69 o   68.628   2.7167   48.140   3.7265   49.701   5.2438   46.548   5.2966   69.784   3.7572   67.472   3.9250 2.311600 5.433443 
1 1 1    1   11   70 o   29.706   5.8068   10.018   3.5742   10.918   5.0326   9.1023   5.0771   31.033   8.0439   28.378   8.3769 2.654491 11.61367 
1 1 1    1   11   71 o   35.339   5.3077   13.985   3.6371   12.218   5.2576   15.607   5.0367   32.900   8.0461   37.778   6.9243 -4.878925 10.61536 
1 1 1    1   11   72 o   47.180   3.9285   23.289   3.7067   23.644   5.2644   22.940   5.2199   47.543   5.5365   46.816   5.5749 0.7266655 7.856958 
1 1 1    1   11   73 o   22.301   5.9415   3.8303   3.8151   7.6588   5.5736   0.4549   5.2333   26.345   8.9004   18.257   7.8734 8.087671 11.88309 
1 1 1    1   11   74 o   55.236   3.4809   31.825   3.8279   31.076   5.6459   32.462   5.2076   54.517   5.1781   55.955   4.6533 -1.438076 6.961802 
1 1 1    1   11   75 o   49.784   4.0624   25.776   4.0189   30.090   6.0397   22.348   5.3838   53.523   5.6422   46.045   5.8462 7.477444 8.124784 
1 1 1    1   11   76 o   52.061   3.9869   28.798   4.1063   26.922   6.1384   30.317   5.5245   50.281   6.1041   53.841   5.1304 -3.559311 7.973759 
1 1 1    1   11   77 o   24.456   6.4074   6.0732   4.1292   6.5284   6.2986   5.7301   5.4683   25.162   9.3651   23.750   8.7471 1.411745 12.81473 
1 1 1    1   11   78 o   62.700   3.8292   41.795   4.6384   43.057   5.9129   39.776   7.4790   64.390   4.5915   61.010   6.1293 3.379448 7.658328 
1 1 1    1   11   79 o   71.089   3.1284   53.321   4.3801   46.023   6.4504   59.565   5.9666   66.216   4.8707   75.962   3.9273 -9.745758 6.256826 
1 1 1    1   11   80 o   61.757   4.5254   41.949   5.5809   39.582   7.9033   44.304   7.8819   59.837   6.6040   63.676   6.1891 -3.839073 9.050813 
1 1 1    1   11   81 o   27.582   7.5959   8.9607   6.0223   10.023   8.8715   8.0532   8.2016   28.511   10.984   26.653   10.495 1.858505 15.19181 
1 1 1    1   11   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   12    0 o   92.973   1.3783   86.589   2.5598   88.094   3.6099   85.066   3.6305   93.788   1.9263   92.157   1.9718 -0.000000 0.000000 
1 1 1    1   12    1 o  283.785   2.2629  806.342   12.843  804.867   18.139  807.825   18.188  283.525   3.1988  284.045   3.2016 -0.5202332 4.525792 
1 1 1    1   12    2 o   35.416   1.3719   12.585   0.9558   9.7675   1.3214   15.678   1.3843   31.245   2.1146   39.588   1.7484 -8.343830 2.743789 
1 1 1    1   12    3 o  187.843   1.5167  353.039   5.6981  354.602   8.0886  351.500   8.0283  188.256   2.1483  187.431   2.1417 0.8250580 3.033480 
1 1 1    1   12    4 o  165.021   1.3538  272.336   4.4669  276.800   6.4082  268.117   6.2299  166.335   1.9263  163.707   1.9028 2.628662 2.707587 
1 1 1    1   12    5 o   30.274   1.9047   9.2679   1.1410   7.9659   1.6483   10.466   1.5812   28.209   2.9215   32.340   2.4447 -4.130293 3.809391 
1 1 1    1   12    6 o   96.159   1.0191   92.351   1.9582   89.285   2.7012   95.748   2.8429   94.479   1.4295   97.838   1.4529 -3.359138 2.038238 
1 1 1    1   12    7 o   25.806   2.4157   6.7121   1.2379   6.1955   1.8169   7.1598   1.6913   24.870   3.6527   26.741   3.1623 -1.870947 4.831404 
1 1 1    1   12    8 o   70.282   1.0900   49.404   1.5320   49.868   2.1834   48.953   2.1501   70.607   1.5462   69.957   1.5367 0.6501160 2.179963 
1 1 1    1   12    9 o  149.955   1.2719  224.946   3.8142  224.158   5.3630  225.753   5.4258  149.689   1.7914  150.221   1.8060 -0.5312653 2.543724 
1 1 1    1   12   10 o  260.704   2.2121  680.921   11.421  683.548   15.147  677.459   17.388  261.310   2.8983  260.098   3.3426 1.211823 4.424191 
1 1 1    1   12   11 o  153.429   1.4218  235.584   4.3034  235.880   5.6409  235.171   6.6562  153.551   1.8368  153.307   2.1709 0.2440186 2.843692 
1 1 1    1   12   12 o  181.841   1.5469  328.690   5.3786  323.577   6.6638  338.246   9.1106  179.842   1.8527  183.841   2.4778 -3.998550 3.093900 
1 1 1    1   12   13 o  201.088   1.6780  405.642   6.5360  408.620   8.2865  400.738   10.632  202.087   2.0502  200.090   2.6569 1.996857 3.355986 
1 1 1    1   12   14 o  246.650   2.0166  606.484   9.5601  599.903   11.936  618.264   15.968  244.829   2.4376  248.472   3.2133 -3.643311 4.033201 
1 1 1    1   12   15 o  201.053   1.6797  405.358   6.5385  407.806   8.2811  401.307   10.655  201.881   2.0510  200.226   2.6607 1.655884 3.359479 
1 1 1    1   12   16 o   91.121   1.2655   84.211   2.1742   86.630   2.6830   79.583   3.7107   93.061   1.4415   89.181   2.0804 3.879692 2.531041 
1 1 1    1   12   17 o   81.922   1.5739   63.873   2.2830   60.411   2.6357   74.274   4.5683   77.707   1.6959   86.136   2.6518 -8.429062 3.147707 
1 1 1    1   12   18 o  211.642   1.7725  443.437   7.1502  432.568   8.8081  464.440   12.244  207.910   2.1182  215.374   2.8425 -7.463425 3.544984 
1 1 1    1   12   19 o  265.430   2.1633  703.060   11.051  696.437   13.824  714.781   18.391  263.757   2.6207  267.102   3.4427 -3.345367 4.326678 
1 1 1    1   12   20 o   40.705   2.8139   14.959   1.9329   13.711   2.1679   19.793   4.2678   37.003   2.9294   44.407   4.8053 -7.403969 5.627865 
1 1 1    1   12   21 o   92.072   1.3149   85.011   2.2843   85.397   2.8029   84.247   3.9420   92.393   1.5169   91.752   2.1482 0.6414795 2.629735 
1 1 1    1   12   22 o  100.559   1.3204  101.780   2.5116  103.058   3.0960   99.319   4.2955  101.498   1.5251   99.620   2.1559 1.877571 2.640835 
1 1 1    1   12   23 o  130.859   1.5331  170.487   3.5551  169.469   4.1499  173.296   6.8917  130.152   1.5943  131.566   2.6191 -1.413864 3.066159 
1 1 1    1   12   24 o  148.158   1.6213  216.468   4.2168  213.046   4.8849  226.475   8.3532  145.926   1.6737  150.391   2.7771 -4.465637 3.242528 
1 1 1    1   12   25 o   89.181   1.6176   79.073   2.5200   78.518   2.9178   80.701   4.9997   88.589   1.6468   89.772   2.7847 -1.182549 3.235171 
1 1 1    1   12   26 o  151.733   1.6664  225.617   4.4281  220.625   5.1157  240.531   8.8431  148.494   1.7225  154.973   2.8531 -6.479431 3.332783 
1 1 1    1   12   27 o  313.612   2.9262  980.188   16.400  972.124   19.233  1001.68   31.395  311.497   3.0872  315.726   4.9719 -4.228882 5.852362 
1 1 1    1   12   28 o  115.072   1.5930  130.909   3.2249  129.141   3.7423  136.010   6.3566  113.609   1.6470  116.535   2.7273 -2.926285 3.186057 
1 1 1    1   12   29 o  254.269   2.4213  642.627   10.967  636.234   12.829  659.976   21.133  252.073   2.5448  256.465   4.1200 -4.391174 4.842589 
1 1 1    1   12   30 o   74.996   1.9886   58.016   2.4851   59.460   2.8390   53.285   5.1403   77.084   1.8415   72.907   3.5253 4.177460 3.977248 
1 1 1    1   12   31 o  133.644   1.6640  178.786   3.9744  178.757   4.6698  178.862   7.5703  133.659   1.7469  133.630   2.8326 0.2853394E-01 3.327916 
1 1 1    1   12   32 o  130.626   1.6709  169.356   3.8678  167.668   4.5105  174.045   7.5176  129.444   1.7423  131.809   2.8517 -2.365372 3.341814 
1 1 1    1   12   33 o  141.947   1.7306  201.590   4.3637  201.383   5.1073  202.149   8.3979  141.857   1.8002  142.037   2.9562 -0.1803894 3.461190 
1 1 1    1   12   34 o  170.304   1.8424  289.707   5.6176  288.741   6.6025  292.238   10.691  169.850   1.9436  170.758   3.1304 -0.9078674 3.684726 
1 1 1    1   12   35 o  201.649   2.0605  405.808   7.4350  403.822   8.7326  411.042   14.176  200.843   2.1740  202.454   3.5009 -1.611160 4.120995 
1 1 1    1   12   36 f   65.655   2.4486   42.129   2.7694   41.106   3.1715   45.412   5.6828   64.067   2.4752   67.243   4.2255 -3.176422 4.897105 
1 1 1    1   12   37 o   70.709   2.3671   50.109   2.8709   50.081   3.2995   50.196   5.8250   70.720   2.3328   70.699   4.1196 0.2046204E-01 4.734212 
1 1 1    1   12   38 o  201.561   2.0722  406.687   7.5101  406.116   8.8554  408.150   14.174  201.402   2.1984  201.719   3.5133 -0.3160858 4.144402 
1 1 1    1   12   39 f   36.777   4.6726   15.149   2.7747   16.222   3.1837   11.762   5.6586   40.198   3.9600   33.356   8.4648 6.841625 9.345271 
1 1 1    1   12   40 o  133.025   1.7899  179.026   4.1414  180.886   4.8055  173.656   8.1646  134.437   1.7872  131.612   3.1018 2.825211 3.579829 
1 1 1    1   12   41 o  302.583   2.7819  930.581   14.849  943.595   17.381  895.408   28.574  306.850   2.8322  298.317   4.7891 8.532898 5.563890 
1 1 1    1   12   42 o  126.145   1.8334  160.031   4.1198  160.782   4.8369  158.048   7.8626  126.738   1.9082  125.552   3.1312 1.185677 3.666862 
1 1 1    1   12   43 o  125.380   1.8178  158.182   4.0866  159.057   4.8185  155.939   7.7133  126.052   1.9113  124.707   3.0926 1.345871 3.635546 
1 1 1    1   12   44 o  108.708   1.8241  119.916   3.4273  121.438   3.9668  115.434   6.8070  110.143   1.8007  107.272   3.1728 2.871033 3.648183 
1 1 1    1   12   45 o   47.173   3.5143   23.491   2.7763   24.467   3.1946   20.480   5.6119   49.379   3.2348   44.967   6.2400 4.411636 7.028626 
1 1 1    1   12   46 o  181.951   1.9403  334.136   6.3885  337.188   7.5849  326.685   11.851  183.492   2.0668  180.410   3.2845 3.082184 3.880676 
1 1 1    1   12   47 f  159.000   1.6060  253.956   5.0054  256.759   6.4846  249.824   7.8732  160.118   2.0249  157.881   2.4934 2.237411 3.212068 
1 1 1    1   12   48 o  154.505   1.5750  238.833   4.7454  237.668   6.0636  240.674   7.6228  154.051   1.9680  154.958   2.4596 -0.9071198 3.150064 
1 1 1    1   12   49 o   34.348   4.0711   12.902   2.5857   15.835   3.4117   8.9427   3.9635   39.644   4.3030   29.052   6.9123 10.59229 8.142236 
1 1 1    1   12   50 o   90.056   1.7337   81.248   3.1009   80.732   4.1425   81.907   4.6767   89.745   2.3079   90.368   2.5876 -0.6234512 3.467313 
1 1 1    1   12   51 o  111.790   1.5749  125.120   3.4852  124.222   4.6030  126.326   5.3354  111.340   2.0671  112.241   2.3768 -0.9016342 3.149892 
1 1 1    1   12   52 o   37.423   3.3214   14.220   2.4552   11.525   3.4281   17.058   3.5180   33.732   5.0815   41.113   4.2784 -7.381691 6.642787 
1 1 1    1   12   53 o   41.740   2.9780   17.654   2.4694   20.033   3.4984   15.292   3.4863   44.580   3.9237   38.901   4.4809 5.678146 5.955999 
1 1 1    1   12   54 o   19.812   4.9621   3.5169   2.4807   2.7059   3.5199   4.3172   3.4968   18.596   6.9851   21.028   7.0498 -2.432150 9.924242 
1 1 1    1   12   55 o   29.115   4.3651   8.9995   2.4621   8.5922   3.4811   9.4072   3.4828   28.416   6.2922   29.813   6.0518 -1.397013 8.730196 
1 1 1    1   12   56 o   49.509   2.5859   24.777   2.5520   25.389   3.4960   24.079   3.7338   50.185   3.4831   48.833   3.8231 1.352100 5.171839 
1 1 1    1   12   57 o  109.626   1.4682  120.500   3.2170  118.871   4.4563  122.273   4.6488  108.858   2.0468  110.395   2.1055 -1.536911 2.936471 
1 1 1    1   12   58 o   47.215   2.8333   22.814   2.6454   26.057   3.6845   19.364   3.8006   50.769   3.6287   43.662   4.3523 7.107071 5.666540 
1 1 1    1   12   59 o   76.922   1.8848   59.653   2.8858   60.677   3.9142   58.433   4.2714   77.672   2.5197   76.171   2.8038 1.501305 3.769645 
1 1 1    1   12   60 o  103.175   1.6145  107.011   3.3307  107.155   4.6588  106.860   4.7635  103.253   2.2560  103.098   2.3102 0.1547928 3.229022 
1 1 1    1   12   61 o   44.398   3.2057   20.085   2.8183   16.486   3.8639   24.177   4.1196   40.098   4.8181   48.697   4.2299 -8.598633 6.411373 
1 1 1    1   12   62 o   78.758   2.0230   62.418   3.1776   60.254   4.3067   65.004   4.7076   77.283   2.7863   80.233   2.9337 -2.949852 4.045971 
1 1 1    1   12   63 o   39.062   3.9237   15.725   3.0550   14.220   4.1432   17.517   4.5226   37.015   5.5966   41.108   5.5008 -4.092834 7.847371 
1 1 1    1   12   64 o   30.142   4.9798   9.8925   3.1232   5.8690   4.3685   14.100   4.4670   23.618   7.8796   36.666   6.0914 -13.04836 9.959627 
1 1 1    1   12   65 o   54.980   3.0141   30.913   3.3112   29.087   4.6163   32.848   4.7521   53.289   4.3314   56.671   4.1927 -3.382233 6.028278 
1 1 1    1   12   66 o  100.315   1.9693  101.848   3.9458  105.038   5.5003   98.466   5.6638  101.969   2.6970   98.662   2.8703 3.307701 3.938637 
1 1 1    1   12   67 o   91.614   2.1358   85.050   3.9126   82.625   5.4903   87.553   5.5771   90.280   3.0407   92.949   3.0001 -2.669678 4.271590 
1 1 1    1   12   68 o   57.085   3.3105   33.578   3.7785   32.435   5.3039   34.755   5.3842   56.082   4.7287   58.088   4.6345 -2.005951 6.621088 
1 1 1    1   12   69 o   32.332   5.6256   11.807   3.6989   8.2272   5.1672   15.569   5.2972   27.144   8.5440   37.520   7.3204 -10.37521 11.25113 
1 1 1    1   12   70 o   19.402   5.7471   1.4779   3.7814   0.2726   5.3549   2.6768   5.3405   18.321   7.9335   20.482   8.3173 -2.160919 11.49423 
1 1 1    1   12   71 o   60.971   3.3200   38.781   4.0077   40.626   5.3890   36.498   5.9949   62.782   4.2918   59.161   5.0666 3.621201 6.640074 
1 1 1    1   12   72 o   39.872   5.2690   17.764   4.0423   17.927   5.5601   17.582   5.8872   40.210   7.1718   39.534   7.7210 0.6751022 10.53798 
1 1 1    1   12   73 o   18.984   5.7647   0.0359   4.1123   3.2862   5.6778  -3.5507   5.9642   21.399   8.6221   16.569   7.6541 4.830770 11.52933 
1 1 1    1   12   74 o   31.148   6.4418   11.420   4.2670   10.597   5.8920   12.329   6.1876   30.045   9.0581   32.252   9.1617 -2.206942 12.88357 
1 1 1    1   12   75 o   31.697   6.1325   11.692   4.0644   8.9571   5.5874   14.765   5.9232   27.811   8.8996   35.584   8.4396 -7.773460 12.26497 
1 1 1    1   12   76 o   37.918   5.5321   16.444   4.0520   17.132   5.5981   15.686   5.8724   38.989   7.4456   36.846   8.1841 2.143101 11.06420 
1 1 1    1   12   77 f   30.643   6.1736   11.305   4.2028   6.7620   5.9049   15.970   5.9831   24.696   9.0902   36.590   8.3560 -11.89376 12.34726 
1 1 1    1   12   78 o   30.760   7.1248   12.014   5.1357   9.6619   7.3161   14.300   7.2109   28.119   10.141   33.400   10.011 -5.280830 14.24966 
1 1 1    1   12   79 o   25.928   7.0135   6.9712   5.4974   12.149   7.5548   1.1436   8.0145   30.510   10.362   21.347   9.4542 9.163792 14.02703 
1 1 1    1   12   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   13    0 o  168.256   2.3777  284.508   7.5547  281.199   12.979  286.203   9.2908  167.454   3.8800  169.057   2.7494 -0.000000 0.000000 
1 1 1    1   13    1 o   46.303   1.4646   21.466   1.3548   22.679   1.9204   20.264   1.9117   47.607   2.0169   44.999   2.1241 2.608162 2.929150 
1 1 1    1   13    2 f   19.839   3.5235   4.1495   1.4046   3.4385   2.0751   4.7508   1.9081   18.332   5.3376   21.346   4.6010 -3.013700 7.046912 
1 1 1    1   13    3 o   75.085   1.4800   57.129   2.1922   66.071   3.0463   47.524   3.1573   81.261   1.8744   68.908   2.2909 12.35301 2.960016 
1 1 1    1   13    4 o  109.175   1.1059  119.239   2.3745  119.242   3.0891  119.235   3.7122  109.180   1.4147  109.169   1.7002 0.1094818E-01 2.211788 
1 1 1    1   13    5 o  103.362   1.2908  106.605   2.5589  105.882   3.1887  107.911   4.2884  102.879   1.5497  103.844   2.0648 -0.9650803 2.581698 
1 1 1    1   13    6 o  301.628   2.5433  913.218   15.234  924.904   20.439  898.612   22.851  303.843   3.3634  299.414   3.8159 4.428772 5.086610 
1 1 1    1   13    7 o  152.027   1.4631  230.284   4.4374  245.534   6.5653  217.458   6.0209  156.639   2.0957  147.414   2.0422 9.224701 2.926148 
1 1 1    1   13    8 o  182.848   1.5247  334.381   5.3819  333.789   6.7744  335.395   8.8618  182.647   1.8545  183.050   2.4206 -0.4025879 3.049331 
1 1 1    1   13    9 o  240.304   1.9549  576.540   9.0583  572.036   11.366  584.380   14.996  239.061   2.3773  241.547   3.1041 -2.486130 3.909829 
1 1 1    1   13   10 o   27.801   2.5878   7.8508   1.3420   8.0468   1.6379   7.4504   2.3407   28.347   2.8890   27.254   4.2942 1.093632 5.175570 
1 1 1    1   13   11 o  206.525   1.7008  426.822   6.7850  426.495   8.5495  427.379   11.152  206.444   2.0707  206.606   2.6988 -0.1622009 3.401660 
1 1 1    1   13   12 o  104.887   1.1421  109.446   2.2506  108.288   2.7395  111.850   3.9474  104.047   1.3165  105.728   1.8668 -1.681618 2.284294 
1 1 1    1   13   13 o   80.786   1.4044   65.762   1.9059   66.151   2.1735   64.469   3.9652   81.321   1.3364   80.251   2.4705 1.070183 2.808779 
1 1 1    1   13   14 o   82.342   1.4363   65.443   2.1006   62.804   2.4362   73.092   4.1472   79.233   1.5374   85.451   2.4267 -6.218094 2.872679 
1 1 1    1   13   15 o  149.303   1.3310  224.494   3.8539  229.163   4.9128  217.025   6.2142  151.346   1.6230  147.260   2.1099 4.086166 2.661966 
1 1 1    1   13   16 o  211.235   1.7465  447.124   7.1384  448.417   9.0254  444.964   11.666  211.672   2.1319  210.797   2.7671 0.8752594 3.493101 
1 1 1    1   13   17 o  176.062   1.5081  310.944   5.1339  313.027   6.4908  307.464   8.3905  176.870   1.8349  175.253   2.3938 1.617065 3.016168 
1 1 1    1   13   18 o   91.380   1.4929   84.351   2.4392   85.332   2.8754   81.834   4.6066   92.354   1.5567   90.406   2.5477 1.947792 2.985703 
1 1 1    1   13   19 o  264.664   2.1503  702.663   11.027  705.445   13.976  698.075   17.948  265.419   2.6329  263.908   3.4004 1.511322 4.300574 
1 1 1    1   13   20 o   29.262   3.9180   8.9145   2.1094   9.1786   2.5862   8.3895   3.6462   30.240   4.2760   28.284   6.5664 1.956785 7.835908 
1 1 1    1   13   21 o  211.705   2.0368  443.845   7.6438  438.071   8.9097  459.945   14.878  209.206   2.1294  214.203   3.4728 -4.997253 4.073658 
1 1 1    1   13   22 o  104.271   1.5305  107.872   2.9181  106.502   3.4707  111.176   5.3898  103.171   1.6820  105.372   2.5575 -2.201019 3.061079 
1 1 1    1   13   23 o  253.661   2.3855  644.987   10.911  645.117   12.894  644.660   20.476  253.829   2.5399  253.493   4.0388 0.3368378 4.771025 
1 1 1    1   13   24 o  299.920   2.7873  903.657   15.111  905.406   17.896  899.312   28.207  300.629   2.9765  299.210   4.7135 1.418640 5.574656 
1 1 1    1   13   25 o   34.566   3.4906   11.057   2.1690   9.9845   2.5094   14.227   4.3129   31.545   3.9775   37.586   5.7373 -6.041197 6.981226 
1 1 1    1   13   26 o   24.019   4.7100   5.8925   2.0951   5.9380   2.3864   5.7397   4.3759   23.835   5.1520   24.203   7.8864 -0.3672485 9.420055 
1 1 1    1   13   27 o   63.831   2.0314   40.783   2.5933   40.783   2.5933  ?   ?    63.831   2.0314  ?   ?       ?      ? 
1 1 1    1   13   28 o  120.269   1.6281  139.217   3.4367  133.545   3.9590  156.564   6.9231  115.523   1.7135  125.016   2.7689 -9.493103 3.256212 
1 1 1    1   13   29 o  198.904   1.9436  399.474   6.7525  402.862   7.8487  389.822   13.247  200.625   1.9561  197.182   3.3591 3.443314 3.887139 
1 1 1    1   13   30 o  108.531   1.7498  112.771   3.4220  106.564   3.9928  129.946   6.6417  103.184   1.9348  113.878   2.9161 -10.69438 3.499626 
1 1 1    1   13   31 o   62.250   2.5314   41.317   2.5977   43.445   2.9782   34.549   5.3119   65.871   2.2606   58.629   4.5301 7.241955 5.062862 
1 1 1    1   13   32 o  131.249   1.7621  170.355   4.2202  167.310   5.0062  177.833   7.8455  129.288   1.9361  133.210   2.9448 -3.922043 3.524227 
1 1 1    1   13   33 o   76.564   2.1122   58.557   2.7618   58.380   3.1656   59.121   5.6512   76.366   2.0726   76.761   3.6810 -0.3947906 4.224406 
1 1 1    1   13   34 o   46.357   3.3952   22.677   2.6656   23.724   3.0857   19.597   5.2920   48.646   3.1716   44.068   6.0043 4.577415 6.790477 
1 1 1    1   13   35 o  153.184   1.8129  233.047   4.9504  230.662   5.7932  239.502   9.5305  151.803   1.9081  154.565   3.0830 -2.762177 3.625723 
1 1 1    1   13   36 o  108.587   1.8533  115.542   3.5100  112.948   4.0462  123.428   7.0557  106.225   1.9046  110.948   3.1798 -4.722488 3.706506 
1 1 1    1   13   37 o  100.919   1.8603  100.790   3.2706   99.529   3.7766  104.574   6.5412   99.716   1.8937  102.121   3.2026 -2.405014 3.720608 
1 1 1    1   13   38 o   89.337   1.9590   76.930   3.0452   73.995   3.4939   86.204   6.2108   85.971   2.0320   92.702   3.3499 -6.730988 3.918032 
1 1 1    1   13   39 o  173.625   1.8542  306.234   5.6951  311.155   6.6794  293.129   10.900  176.301   1.8943  170.949   3.1880 5.351532 3.708354 
1 1 1    1   13   40 o  140.179   1.7788  198.360   4.4940  200.307   5.3222  193.523   8.3883  141.449   1.8813  138.909   3.0194 2.540787 3.557524 
1 1 1    1   13   41 o  110.055   1.7869  120.331   3.4490  119.214   3.9999  123.570   6.8101  109.124   1.8328  110.987   3.0680 -1.863091 3.573723 
1 1 1    1   13   42 o  108.354   1.7979  119.106   3.4239  120.727   3.9985  114.650   6.6291  109.812   1.8206  106.896   3.1007 2.916687 3.595712 
1 1 1    1   13   43 o   56.897   2.7995   33.468   2.7702   34.472   3.2323   30.693   5.3766   58.631   2.7564   55.162   4.8734 3.468872 5.598937 
1 1 1    1   13   44 o   88.857   1.9559   80.594   3.0246   82.107   3.5188   76.315   5.9186   90.547   1.9431   87.166   3.3950 3.381561 3.911748 
1 1 1    1   13   45 o   38.669   4.0070   15.533   2.5821   15.693   2.9843   15.057   5.1501   39.499   3.7777   37.839   7.0678 1.660442 8.014076 
1 1 1    1   13   46 o  100.192   1.6103  100.450   3.1946   99.470   4.2197  101.767   4.8897   99.636   2.1176  100.748   2.4267 -1.112434 3.220694 
1 1 1    1   13   47 o   62.708   2.1853   39.491   2.7301   39.362   3.6989   39.646   4.0464   62.608   2.9540   62.808   3.2212 -0.2009048 4.370623 
1 1 1    1   13   48 o  121.745   1.8486  143.000   4.2573  132.237   5.1510  166.200   7.5627  114.850   2.2425  128.641   2.9395 -13.79092 3.697212 
1 1 1    1   13   49 o   55.922   2.3641   31.242   2.6260   29.782   3.4826   33.167   3.9978   54.431   3.1991   57.414   3.4816 -2.983109 4.728196 
1 1 1    1   13   50 o   98.013   1.6336   96.484   3.1797   97.440   4.2629   95.286   4.7740   98.579   2.1622   97.447   2.4495 1.132660 3.267277 
1 1 1    1   13   51 o  128.749   1.5548  166.054   3.9704  164.594   5.2747  167.963   6.0309  128.122   2.0585  129.377   2.3308 -1.255768 3.109613 
1 1 1    1   13   52 o   46.514   2.6685   21.835   2.4824   21.763   3.5260   21.905   3.4954   46.436   3.7966   46.592   3.7510 -0.1564255 5.337077 
1 1 1    1   13   53 o   63.225   2.0592   40.216   2.6035   39.482   3.6878   40.946   3.6759   62.645   2.9434   63.804   2.8806 -1.159019 4.118447 
1 1 1    1   13   54 o   67.881   1.9433   46.376   2.6364   47.206   3.6817   45.502   3.7769   68.513   2.6869   67.248   2.8082 1.264763 3.886544 
1 1 1    1   13   55 o   57.730   2.2427   33.623   2.5885   34.647   3.6609   32.599   3.6605   58.617   3.1227   56.844   3.2198 1.773247 4.485368 
1 1 1    1   13   56 o   43.309   2.9059   19.079   2.5078   19.414   3.4216   18.692   3.6862   43.751   3.9103   42.867   4.2995 0.8838081 5.811777 
1 1 1    1   13   57 o   62.869   2.1673   39.924   2.7198   40.201   3.7398   39.613   3.9627   63.120   2.9625   62.617   3.1642 0.5027466 4.334561 
1 1 1    1   13   58 o   70.976   2.0144   50.345   2.8448   46.058   3.7972   55.831   4.2950   67.573   2.8097   74.379   2.8872 -6.806595 4.028743 
1 1 1    1   13   59 o   58.633   2.3974   34.792   2.8024   34.360   3.8038   35.306   4.1446   58.263   3.2643   59.004   3.5121 -0.7407341 4.794886 
1 1 1    1   13   60 o   45.167   3.2590   20.809   2.9283   18.014   3.9943   24.058   4.3057   41.866   4.7704   48.469   4.4417 -6.603432 6.518060 
1 1 1    1   13   61 o   81.951   2.0016   67.377   3.2674   62.464   4.3870   73.497   4.8965   78.633   2.7896   85.269   2.8712 -6.636353 4.003157 
1 1 1    1   13   62 o   52.635   3.1191   28.212   3.2723   25.888   4.4187   31.034   4.8696   50.255   4.3963   55.014   4.4258 -4.759293 6.238178 
1 1 1    1   13   63 o   70.627   2.4511   50.671   3.4530   50.091   4.7025   51.349   5.0865   70.228   3.3480   71.026   3.5808 -0.7977829 4.902132 
1 1 1    1   13   64 o   16.364   5.1233  -1.3305   3.4298   1.0899   4.6472  -4.2263   5.0830   17.999   7.5767   14.730   6.8984 3.269524 10.24661 
1 1 1    1   13   65 o   35.154   5.3048   13.693   3.6090   12.608   4.9209   14.956   5.3090   33.614   7.5108   36.693   7.4935 -3.079060 10.60966 
1 1 1    1   13   66 o   24.284   6.0644   6.0305   3.7137   7.2166   5.0823   4.6717   5.4398   25.757   8.4991   22.810   8.6530 2.947014 12.12886 
1 1 1    1   13   67 o   67.806   2.8734   47.098   3.8942   44.770   5.4379   49.549   5.5793   66.066   4.1155   69.547   4.0112 -3.480568 5.746895 
1 1 1    1   13   68 o   94.140   2.2705   90.034   4.2675   88.984   5.8518   91.226   6.2370   93.594   3.1262   94.685   3.2936 -1.091095 4.540977 
1 1 1    1   13   69 o   73.868   2.7062   55.827   3.9947   53.809   5.5134   58.056   5.7958   72.476   3.8036   75.259   3.8506 -2.783218 5.412426 
1 1 1    1   13   70 o   21.520   5.9572   3.7086   3.7582   4.8414   5.2305   2.4997   5.4034   22.686   8.5162   20.355   8.3323 2.331139 11.91437 
1 1 1    1   13   71 o   66.936   3.0145   45.930   4.0217   41.374   5.4598   51.334   5.9465   63.307   4.3122   70.566   4.2134 -7.259747 6.028918 
1 1 1    1   13   72 o   50.388   4.0742   26.718   3.9728   18.704   5.3755   36.365   5.8977   41.754   6.4371   59.022   4.9962 -17.26800 8.148471 
1 1 1    1   13   73 o   35.409   5.4330   14.222   3.8773   8.8986   5.3661   20.037   5.6087   27.700   8.7045   43.118   6.5039 -15.41819 10.86596 
1 1 1    1   13   74 o   37.985   5.2820   16.415   3.8690   17.496   5.4625   15.326   5.4807   39.435   7.1926   36.535   7.7372 2.899910 10.56402 
1 1 1    1   13   75 o   18.984   5.9699  -1.1266   4.7584   3.4064   6.7090  -5.7154   6.7501   21.782   9.1332   16.186   7.6903 5.596373 11.93974 
1 1 1    1   13   76 o   80.926   3.2965   68.979   5.3189   73.235   7.4186   64.477   7.6300   83.689   4.4323   78.164   4.8808 5.524879 6.592960 
1 1 1    1   13   77 o   53.723   6.2631   34.883   6.5830   32.391   9.0819   37.642   9.5557   51.167   9.2105   56.279   8.4895 -5.112389 12.52621 
1 1 1    1   13   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14    0 o  101.872   1.7321  104.374   3.2902  103.031   5.7868  105.016   3.9996  101.341   2.8601  102.402   1.9545 -0.000000 0.000000 
1 1 1    1   14    1 o  130.500   1.2960  170.240   3.3803  175.292   4.8901  165.615   4.6780  132.352   1.8474  128.649   1.8181 3.703583 2.591967 
1 1 1    1   14    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   14    3 o  206.608   1.8967  427.194   7.8336  436.459   11.298  418.616   10.871  208.761   2.7060  204.455   2.6585 4.306564 3.793420 
1 1 1    1   14    4 o   84.866   1.3746   70.822   2.3018   64.934   2.9758   79.594   3.6319   80.554   1.8471   89.178   2.0363 -8.624252 2.749259 
1 1 1    1   14    5 o  177.760   1.6533  316.102   5.8747  323.258   8.4772  309.490   8.1486  179.693   2.3588  175.828   2.3172 3.864899 3.306572 
1 1 1    1   14    6 o  156.009   1.3267  243.704   4.0066  244.132   5.0676  242.990   6.5435  156.206   1.6221  155.812   2.0998 0.3936462 2.653379 
1 1 1    1   14    7 o   74.077   1.2211   54.393   1.6710   53.588   2.0022   56.241   3.0331   73.190   1.3678   74.963   2.0231 -1.772743 2.442101 
1 1 1    1   14    8 o  155.612   1.3279  241.739   3.9745  240.216   4.9721  244.435   6.6148  154.949   1.6044  156.274   2.1164 -1.325058 2.655833 
1 1 1    1   14    9 o   74.098   1.2725   54.143   1.6541   53.304   1.9157   56.602   3.2796   72.997   1.3121   75.199   2.1806 -2.202065 2.544983 
1 1 1    1   14   10 o  127.216   1.2154  159.516   2.9951  152.708   3.7547  171.429   4.9667  123.547   1.5195  130.885   1.8974 -7.337585 2.430841 
1 1 1    1   14   11 o  125.167   1.1609  157.803   2.8059  160.924   3.5532  152.631   4.5737  126.831   1.4008  123.502   1.8517 3.329201 2.321798 
1 1 1    1   14   12 o  242.027   1.9605  589.768   9.2582  601.286   11.917  572.235   14.703  245.066   2.4314  238.988   3.0762 6.078110 3.921068 
1 1 1    1   14   13 o  134.810   1.2252  183.592   3.2095  189.679   4.1187  174.183   5.1212  137.692   1.4956  131.928   1.9409 5.764786 2.450307 
1 1 1    1   14   14 o  108.797   1.3289  115.543   2.4722  112.953   2.8220  124.089   5.1264  106.260   1.3279  111.334   2.3023 -5.073608 2.657777 
1 1 1    1   14   15 o  169.980   1.4491  290.019   4.7692  292.532   6.0447  285.874   7.7621  170.978   1.7677  168.982   2.2967 1.996155 2.898222 
1 1 1    1   14   16 o   75.830   1.2180   57.140   1.7423   56.354   2.1278   58.739   3.0353   75.053   1.4175   76.608   1.9811 -1.555557 2.435991 
1 1 1    1   14   17 o  185.101   1.5597  343.336   5.5795  344.294   7.0418  341.718   9.1455  185.476   1.8983  184.727   2.4754 0.7482758 3.119488 
1 1 1    1   14   18 o   72.878   1.3286   51.918   1.8087   49.832   2.1755   56.587   3.2547   70.573   1.5413   75.184   2.1645 -4.611160 2.657210 
1 1 1    1   14   19 o   83.430   1.4807   65.869   2.1035   62.702   2.3836   77.020   4.4728   79.164   1.5055   87.696   2.5502 -8.531815 2.961421 
1 1 1    1   14   20 o   92.652   1.4516   85.178   2.3489   84.404   2.7180   87.464   4.6689   91.848   1.4796   93.455   2.4979 -1.606728 2.903259 
1 1 1    1   14   21 o   30.120   3.9363   10.657   1.8253   11.614   2.0598   7.1562   3.9394   34.043   3.0253   26.198   7.2681 7.845341 7.872582 
1 1 1    1   14   22 o  204.621   1.9349  418.740   6.8229  418.056   7.8563  420.841   13.762  204.374   1.9220  204.868   3.3589 -0.4943237 3.869900 
1 1 1    1   14   23 o   90.649   1.5366   79.903   2.3204   78.077   2.6189   86.572   5.0051   88.337   1.4823   92.961   2.6921 -4.623871 3.073175 
1 1 1    1   14   24 o  103.934   1.5123  105.407   2.6266  103.247   2.9698  113.164   5.6285  101.583   1.4617  106.285   2.6478 -4.702202 3.024515 
1 1 1    1   14   25 o   27.929   4.2971   7.5788   2.0435   7.1991   2.3171   8.9077   4.3350   26.769   4.3279   29.090   7.4248 -2.321484 8.594103 
1 1 1    1   14   26 o   50.777   2.4588   22.904   2.1347   20.544   2.4014   31.796   4.6609   45.286   2.6514   56.269   4.1416 -10.98278 4.917627 
1 1 1    1   14   27 o   40.088   3.2244   14.004   2.3256   11.622   2.6723   21.438   4.7216   34.026   3.9268   46.150   5.1155 -12.12392 6.448865 
1 1 1    1   14   28 o  115.977   1.6166  134.968   3.1935  135.224   3.6603  134.153   6.5351  116.249   1.5743  115.705   2.8240 0.5436630 3.233225 
1 1 1    1   14   29 o   58.375   2.4455   33.331   2.4034   32.631   2.7258   35.779   5.0943   57.080   2.3877   59.671   4.2687 -2.591084 4.891072 
1 1 1    1   14   30 o   77.497   2.0147   59.756   2.6493   59.375   3.0253   61.008   5.4869   77.015   1.9641   77.978   3.5182 -0.9629135 4.029324 
1 1 1    1   14   31 o   88.897   1.8834   77.875   2.9619   76.433   3.4440   81.970   5.8047   87.381   1.9707   90.413   3.2101 -3.032089 3.766746 
1 1 1    1   14   32 o   41.067   3.6525   17.629   2.5359   18.239   2.9236   15.777   5.0953   42.639   3.4284   39.495   6.4505 3.143551 7.305001 
1 1 1    1   14   33 o  121.472   1.6976  151.681   3.6012  156.022   4.2080  139.801   6.9613  124.857   1.6851  118.087   2.9475 6.769478 3.395242 
1 1 1    1   14   34 f  144.839   1.7350  210.335   4.3581  210.491   5.0372  209.870   8.6915  145.014   1.7368  144.664   3.0040 0.3502502 3.469944 
1 1 1    1   14   35 o   58.567   2.7021   33.989   2.6951   33.566   3.0786   35.379   5.5758   57.869   2.6600   59.265   4.7042 -1.396164 5.404136 
1 1 1    1   14   36 o  157.084   1.8111  248.496   5.1419  250.116   6.0957  244.499   9.5733  158.051   1.9284  156.116   3.0661 1.934769 3.622113 
1 1 1    1   14   37 o   95.871   1.8789   90.879   3.1331   89.614   3.6138   94.707   6.2871   94.604   1.9100   97.139   3.2362 -2.534592 3.757739 
1 1 1    1   14   38 f   68.331   2.5084   44.147   3.2871   37.894   4.0134   56.888   5.7290   61.438   3.2662   75.225   3.8079 -13.78702 5.016793 
1 1 1    1   14   39 o  143.988   1.7691  206.532   4.5742  204.914   5.3806  210.750   8.6869  143.051   1.8806  144.924   2.9971 -1.872177 3.538251 
1 1 1    1   14   40 o   88.447   2.1091   78.369   3.7308   78.369   3.7308  ?   ?    88.447   2.1091  ?   ?       ?      ? 
1 1 1    1   14   41 o   73.184   2.2369   54.160   2.8329   54.535   3.2764   53.049   5.6390   73.769   2.2207   72.598   3.8837 1.171684 4.473797 
1 1 1    1   14   42 o   52.952   3.0564   28.657   3.0338   29.403   3.7220   27.182   5.2367   54.075   3.4415   51.828   5.0519 2.246132 6.112780 
1 1 1    1   14   43 f   41.650   3.5717   17.605   2.6341   17.650   3.0822   17.482   5.0728   41.872   3.6805   41.429   6.1223 0.4428558 7.143441 
1 1 1    1   14   44 o   20.987   5.2267   2.7601   2.6007   1.0413   3.0636   7.1935   4.9202   15.531   6.3021   26.443   8.3401 -10.91130 10.45345 
1 1 1    1   14   45 o   54.901   2.4064   30.470   2.6270   32.078   3.5907   28.618   3.8536   56.488   3.1783   53.314   3.6141 3.174473 4.812834 
1 1 1    1   14   46 o   53.408   2.4854   28.541   2.6438   26.696   3.5466   30.849   3.9662   51.486   3.4442   55.330   3.5841 -3.844128 4.970743 
1 1 1    1   14   47 o   91.580   1.6448   84.426   2.9795   86.059   3.9540   82.279   4.5322   92.633   2.1342   90.527   2.5033 2.106552 3.289553 
1 1 1    1   14   48 o  140.509   1.5243  198.305   4.2120  199.603   5.4887  196.445   6.5690  141.108   1.9449  139.910   2.3476 1.198898 3.048558 
1 1 1    1   14   49 o   78.151   1.9009   61.565   2.9603   64.016   4.0687   58.809   4.3152   79.828   2.5484   76.474   2.8214 3.354759 3.801878 
1 1 1    1   14   50 o   27.194   4.8311   7.8214   2.6284   6.4394   3.5219   9.5589   3.9489   24.561   6.8913   29.828   6.7726 -5.267120 9.662185 
1 1 1    1   14   51 o   81.406   1.7249   66.566   2.8074   68.169   4.0325   65.059   3.9109   82.355   2.4482   80.457   2.4304 1.897987 3.449735 
1 1 1    1   14   52 o   31.522   4.0070   10.415   2.4623   10.811   3.3813   9.9671   3.5927   32.480   5.2052   30.564   6.0934 1.916710 8.013906 
1 1 1    1   14   53 o   84.073   1.7212   71.108   2.8932   73.269   4.1006   68.966   4.0828   85.351   2.4022   82.794   2.4657 2.557076 3.442363 
1 1 1    1   14   54 o   51.366   2.5218   26.648   2.5857   24.722   3.5388   28.854   3.7874   49.379   3.5833   53.353   3.5493 -3.973976 5.043588 
1 1 1    1   14   55 o   30.564   4.4039   10.048   2.6000   8.8355   3.6039   11.363   3.7545   28.533   6.4640   32.595   5.9827 -4.061867 8.807765 
1 1 1    1   14   56 o   40.881   3.2663   17.109   2.6642   15.548   3.6996   18.789   3.8399   38.917   4.7532   42.844   4.4813 -3.926094 6.532567 
1 1 1    1   14   57 o   34.162   3.8989   12.114   2.6625   11.593   3.7103   12.667   3.8229   33.396   5.5550   34.929   5.4725 -1.532722 7.797823 
1 1 1    1   14   58 o   18.169   5.0038   2.0556   2.7096   0.2246   3.7505   4.0548   3.9189   15.675   6.7100   20.663   7.4248 -4.987481 10.00761 
1 1 1    1   14   59 o   40.247   3.6528   16.908   2.9121   18.353   3.9798   15.243   4.2725   42.229   4.7122   38.266   5.5827 3.962841 7.305565 
1 1 1    1   14   60 o   49.807   3.0913   25.568   3.0662   26.568   4.2031   24.432   4.4829   50.923   4.1269   48.691   4.6035 2.232086 6.182539 
1 1 1    1   14   61 o   88.002   2.0019   78.389   3.5210   79.141   4.9056   77.591   5.0569   88.458   2.7728   87.546   2.8881 0.9124374 4.003716 
1 1 1    1   14   62 o   34.378   4.9907   13.523   3.3733   18.570   4.6265   7.7949   4.9289   42.220   5.4790   26.535   8.3431 15.68555 9.981343 
1 1 1    1   14   63 o   56.396   3.1695   32.698   3.5733   32.000   4.9605   33.451   5.1516   55.783   4.4463   57.008   4.5182 -1.225552 6.339092 
1 1 1    1   14   64 o   79.052   2.5007   63.617   3.9349   55.610   5.4569   72.291   5.6795   73.807   3.6968   84.297   3.3687 -10.49080 5.001422 
1 1 1    1   14   65 o   62.735   3.2675   40.728   4.0989   39.616   5.7731   41.858   5.8206   61.851   4.6670   63.620   4.5745 -1.768932 6.535071 
1 1 1    1   14   66 o   18.548   5.6618   0.5225   3.8343   0.9401   5.4824   0.1226   5.3646   18.971   8.1166   18.125   7.8959 0.8460751 11.32359 
1 1 1    1   14   67 o   52.924   3.8749   29.365   4.0878   32.339   5.8256   26.481   5.7373   55.672   5.2320   50.176   5.7172 5.496075 7.749862 
1 1 1    1   14   68 o  110.150   2.0944  123.177   4.6140  123.405   6.5371  122.951   6.5134  110.250   2.9647  110.050   2.9593 0.1997986 4.188873 
1 1 1    1   14   69 o   47.644   4.1058   24.017   3.9103   24.740   5.6414   23.349   5.4250   48.319   5.8377   46.969   5.7751 1.349678 8.211576 
1 1 1    1   14   70 f  100.246   2.1312  102.151   4.2720  101.064   5.9698  103.291   6.1160   99.711   2.9936  100.781   3.0343 -1.070145 4.262434 
1 1 1    1   14   71 o   21.376   5.9290   3.8905   3.6925   4.0693   5.2687   3.7178   5.1764   21.610   8.4359   21.142   8.3335 0.4680233 11.85795 
1 1 1    1   14   72 o   54.292   4.4747   32.572   4.8202   29.644   7.0130   35.193   6.6362   51.590   6.7968   56.993   5.8219 -5.402676 8.949381 
1 1 1    1   14   73 o   24.771   6.7547   6.2425   4.8283   8.8234   6.9057   3.7742   6.7535   27.235   9.8493   22.307   9.2463 4.928104 13.50931 
1 1 1    1   14   74 o   56.095   4.4875   34.778   5.0213   33.499   7.2626   35.950   6.9501   54.875   6.6174   57.314   6.0632 -2.438732 8.975039 
1 1 1    1   14   75 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   15    0 o  149.130   2.1583  219.943   5.9950  214.896   7.2263  231.085   10.737  146.479   2.4682  151.781   3.5412 0.000000 0.000000 
1 1 1    1   15    1 o  120.247   1.2293  144.571   2.9548  148.313   4.2674  141.124   4.0954  121.740   1.7527  118.755   1.7243 2.985626 2.458663 
1 1 1    1   15    2 o   99.756   1.3373   99.598   2.6681   99.290   3.7833   99.903   3.7633   99.602   1.8992   99.910   1.8833 -0.3079834 2.674690 
1 1 1    1   15    3 o  146.104   1.4028  213.463   4.0967  219.140   5.9198  208.247   5.6751  147.965   2.0004  144.242   1.9672 3.722305 2.805626 
1 1 1    1   15    4 o  140.612   1.6699  197.303   4.6833  189.417   6.3472  206.727   6.9386  137.543   2.3073  143.682   2.4146 -6.139008 3.339744 
1 1 1    1   15    5 o  101.735   1.1341  103.518   2.3065  102.131   3.2057  105.007   3.3210  101.030   1.5865  102.441   1.6209 -1.411133 2.268131 
1 1 1    1   15    6 o  134.339   1.3217  180.589   3.5501  179.344   4.9595  181.898   5.0841  133.865   1.8524  134.813   1.8856 -0.9481049 2.643303 
1 1 1    1   15    7 o  219.711   2.0040  483.608   8.8054  480.258   12.353  487.069   12.555  218.939   2.8211  220.482   2.8472 -1.542999 4.008096 
1 1 1    1   15    8 o   63.455   1.3077   33.046   1.3850   28.142   1.5343   54.639   3.2194   53.035   1.4465   73.875   2.1790 -20.84016 2.615379 
1 1 1    1   15    9 o   56.346   1.4418   27.098   1.4025   23.231   1.5776   41.671   3.0626   48.183   1.6371   64.509   2.3738 -16.32594 2.883541 
1 1 1    1   15   10 o  142.450   1.2404  204.698   3.4381  210.461   4.4152  195.821   5.4798  145.031   1.5222  139.870   1.9589 5.161514 2.480766 
1 1 1    1   15   11 o  115.350   1.1070  134.376   2.4634  138.053   3.1219  128.309   4.0101  117.470   1.3288  113.229   1.7708 4.241013 2.213931 
1 1 1    1   15   12 o   89.766   1.0673   81.569   1.8200   83.763   2.2624   77.545   3.0638   91.505   1.2362   88.027   1.7403 3.478165 2.134636 
1 1 1    1   15   13 o  166.603   1.4125  279.080   4.5710  283.170   5.8317  272.565   7.3610  168.213   1.7334  164.993   2.2307 3.220459 2.825016 
1 1 1    1   15   14 o  170.288   1.4433  292.287   4.7861  299.496   6.1487  281.205   7.6238  172.992   1.7772  167.584   2.2746 5.407761 2.886555 
1 1 1    1   15   15 o   94.853   1.3342   90.005   2.1765   89.963   2.5043   90.138   4.4002   94.828   1.3204   94.878   2.3189 -0.4975128E-01 2.668456 
1 1 1    1   15   16 o  105.214   1.3538  106.039   2.4143  102.111   2.7362  119.850   5.1304  101.027   1.3542  109.402   2.3447 -8.374687 2.707695 
1 1 1    1   15   17 o  115.195   1.4022  131.340   2.7968  129.883   3.2204  135.813   5.6417  113.938   1.4132  116.453   2.4223 -2.515358 2.804410 
1 1 1    1   15   18 o  216.121   2.0082  467.740   7.4905  467.443   8.6336  468.645   15.063  216.094   1.9977  216.147   3.4845 -0.5297852E-01 4.016481 
1 1 1    1   15   19 o   77.327   1.5500   55.357   2.0366   51.738   2.2981   68.599   4.3962   71.905   1.5980   82.748   2.6564 -10.84303 3.099995 
1 1 1    1   15   20 o  105.455   1.4554  108.847   2.6787  106.348   3.0884  116.436   5.3820  103.094   1.4978  107.816   2.4959 -4.721886 2.910841 
1 1 1    1   15   21 o   73.475   1.6402   47.651   2.0956   42.038   2.3720   67.607   4.4728   64.808   1.8300   82.142   2.7226 -17.33427 3.280476 
1 1 1    1   15   22 o  144.419   1.5509  207.298   3.8182  205.911   4.3686  211.786   7.8576  143.452   1.5227  145.387   2.7023 -1.935394 3.101795 
1 1 1    1   15   23 o  206.568   2.0192  421.121   7.3511  414.062   8.5329  441.442   14.477  203.365   2.0979  209.771   3.4507 -6.406006 4.038372 
1 1 1    1   15   24 o  174.083   1.7424  302.228   5.2017  300.989   5.9720  306.124   10.588  173.420   1.7218  174.745   3.0296 -1.325027 3.484746 
1 1 1    1   15   25 o  249.592   2.3156  622.930   9.9506  621.063   11.450  628.690   20.114  249.023   2.2989  250.160   4.0202 -1.136551 4.631109 
1 1 1    1   15   26 o  209.222   2.0058  435.882   7.1889  433.167   8.2455  444.486   14.679  208.003   1.9821  210.441   3.4877 -2.438477 4.011528 
1 1 1    1   15   27 o   97.223   1.6491   95.216   2.7347   95.706   3.1391   93.673   5.5699   97.789   1.6050   96.657   2.8813 1.131989 3.298156 
1 1 1    1   15   28 o  137.588   1.6320  190.171   3.8641  190.688   4.4513  188.587   7.7840  138.031   1.6124  137.146   2.8379 0.8852997 3.263966 
1 1 1    1   15   29 o  140.290   1.6470  195.939   3.9839  194.750   4.5836  199.614   8.0560  139.489   1.6430  141.091   2.8549 -1.601837 3.293919 
1 1 1    1   15   30 o  130.952   1.6439  172.333   3.7338  172.869   4.3184  170.746   7.4321  131.418   1.6430  130.487   2.8478 0.9313965 3.287802 
1 1 1    1   15   31 o   60.541   2.5064   35.970   2.8183   34.614   3.3754   39.091   5.1214   58.747   2.8728   62.335   4.1079 -3.588345 5.012802 
1 1 1    1   15   32 o  153.257   1.7570  229.850   4.7338  224.007   5.4765  247.118   9.4144  149.576   1.8307  156.939   2.9994 -7.363022 3.513935 
1 1 1    1   15   33 o  119.964   1.6912  142.212   3.5345  140.172   4.0797  148.350   7.0776  118.327   1.7239  121.601   2.9102 -3.274620 3.382425 
1 1 1    1   15   34 o  120.310   1.6931  146.120   3.5695  147.261   4.1555  142.910   6.9716  121.279   1.7132  119.340   2.9209 1.939301 3.386230 
1 1 1    1   15   35 o   97.036   1.8488   96.972   3.2131  100.391   3.8165   88.651   5.9539  100.118   1.9060   93.954   3.1685 6.164108 3.697642 
1 1 1    1   15   36 o  134.876   1.7299  181.711   4.2028  180.804   4.9571  184.029   7.9260  134.359   1.8447  135.393   2.9270 -1.033844 3.459846 
1 1 1    1   15   37 o   48.450   2.9868   21.163   2.6351   18.080   3.0584   30.044   5.1909   42.387   3.6077   54.514   4.7611 -12.12624 5.973596 
1 1 1    1   15   38 o  138.717   1.7523  189.563   4.3355  185.528   5.0625  200.662   8.3968  136.091   1.8600  141.344   2.9703 -5.252686 3.504621 
1 1 1    1   15   39 o  210.512   2.1193  444.203   8.0360  442.962   9.4841  447.362   15.131  210.197   2.2560  210.826   3.5885 -0.6290741 4.238693 
1 1 1    1   15   40 o   73.595   2.1696   53.851   2.8568   53.140   3.3489   55.750   5.4747   72.794   2.3003   74.397   3.6794 -1.602592 4.339282 
1 1 1    1   15   41 o  158.515   1.7987  253.405   5.1860  255.059   6.1753  249.448   9.5522  159.526   1.9355  157.504   3.0324 2.021606 3.597428 
1 1 1    1   15   42 o   73.168   2.1580   54.345   2.8004   54.933   3.2855   52.782   5.3548   74.000   2.2199   72.336   3.7013 1.664566 4.316000 
1 1 1    1   15   43 o   70.638   2.0011   50.068   2.8167   49.189   3.8086   51.130   4.1848   69.968   2.7216   71.308   2.9343 -1.339378 4.002163 
1 1 1    1   15   44 o   76.477   1.8980   59.073   2.8795   61.483   3.8830   56.127   4.2923   78.247   2.4812   74.707   2.8727 3.539139 3.795931 
1 1 1    1   15   45 o  124.644   1.5314  156.705   3.7694  161.345   4.9940  150.563   5.7461  126.837   1.9687  122.451   2.3463 4.385880 3.062804 
1 1 1    1   15   46 o   34.195   3.8933   11.893   2.6466   11.208   3.5184   12.786   4.0164   33.098   5.3152   35.292   5.6902 -2.194328 7.786521 
1 1 1    1   15   47 o   71.217   2.0701   51.439   2.9277   55.179   4.0116   47.175   4.2826   74.044   2.7089   68.390   3.1310 5.654022 4.140224 
1 1 1    1   15   48 o  100.372   1.6749  101.243   3.3563  100.677   4.6065  101.883   4.9003  100.088   2.3012  100.656   2.4342 -0.5679398 3.349759 
1 1 1    1   15   49 o   19.365   5.0449   3.1015   2.6103   4.4779   3.8061   1.8792   3.5868   21.334   7.3508   17.397   6.9117 3.937431 10.08988 
1 1 1    1   15   50 o   82.763   1.7678   68.540   2.9169   74.863   4.3355   63.311   3.9427   86.225   2.5141   79.300   2.4859 6.925423 3.535582 
1 1 1    1   15   51 o   23.957   5.0429   6.1741   2.5981   6.6620   3.7260   5.7123   3.6247   24.773   7.1329   23.140   7.1306 1.632429 10.08584 
1 1 1    1   15   52 o   20.028   5.0844   3.7335   2.6041   3.1224   3.7371   4.3104   3.6308   19.211   7.2010   20.845   7.1798 -1.634100 10.16879 
1 1 1    1   15   53 o   40.130   3.3549   16.574   2.6914   16.043   3.8147   17.101   3.7978   39.468   4.8325   40.792   4.6550 -1.323887 6.709872 
1 1 1    1   15   54 o   28.792   4.8410   9.1254   2.7502   9.4665   3.8756   8.7793   3.9034   29.371   6.7372   28.212   6.9534 1.159058 9.681942 
1 1 1    1   15   55 o   35.319   4.1412   13.531   2.7710   17.039   3.8723   9.8493   3.9670   40.682   4.7592   29.957   6.7786 10.72445 8.282483 
1 1 1    1   15   56 o   21.572   5.0446   4.1965   2.8651   8.0513   4.0166   0.2031   4.0881   26.907   7.2852   16.236   6.9797 10.67122 10.08912 
1 1 1    1   15   57 o   35.286   4.4468   13.429   3.0444   11.173   4.2716   15.757   4.3400   31.770   6.9153   38.803   5.5924 -7.033276 8.893636 
1 1 1    1   15   58 f   81.816   2.0313   67.718   3.3216   67.614   4.6116   67.831   4.7882   81.767   2.8200   81.864   2.9245 -0.9698486E-01 4.062591 
1 1 1    1   15   59 f   68.180   2.4970   47.312   3.4008   47.711   4.7078   46.876   4.9180   68.512   3.4357   67.847   3.6243 0.6644669 4.993993 
1 1 1    1   15   60 o   27.012   5.6004   8.1389   3.3694   10.979   4.6984   5.1316   4.8346   31.235   7.5857   22.789   8.2410 8.445847 11.20082 
1 1 1    1   15   61 o   44.441   3.9379   20.604   3.4888   18.502   4.7676   23.027   5.1189   41.971   5.6796   46.910   5.4560 -4.938797 7.875709 
1 1 1    1   15   62 o   73.084   2.6894   54.942   3.9005   56.702   5.2548   52.783   5.8208   74.516   3.5259   71.653   4.0618 2.863289 5.378701 
1 1 1    1   15   63 f   19.702   5.8991   1.0356   4.0649   3.2624   6.0110  -0.8409   5.5179   21.750   8.8268   17.654   7.8285 4.096180 11.79822 
1 1 1    1   15   64 o   68.137   3.0167   48.226   4.0701   54.155   5.6496   41.829   5.8686   72.698   3.8857   63.576   4.6154 9.121193 6.033305 
1 1 1    1   15   65 o   55.611   3.5993   32.432   3.9829   33.703   5.4415   30.965   5.8454   56.931   4.7790   54.291   5.3835 2.640305 7.198682 
1 1 1    1   15   66 o   33.736   5.6895   13.237   3.8236   15.760   5.3263   10.554   5.4924   37.432   7.3773   30.040   8.6636 7.391979 11.37905 
1 1 1    1   15   67 o   21.104   5.9630   3.4357   3.8172   4.1091   5.2781   2.6973   5.5271   21.691   8.4484   20.516   8.4175 1.175724 11.92600 
1 1 1    1   15   68 o   40.882   5.5322   19.801   4.4343   8.8681   6.1957   31.283   6.3491   27.610   9.3840   54.154   5.8620 -26.54453 11.06448 
1 1 1    1   15   69 f   23.101   6.6188   4.5617   4.9188   1.1673   7.2062   7.5228   6.7306   20.603   9.0614   25.600   9.6502 -4.997164 13.23767 
1 1 1    1   15   70 o   19.834   6.1763  -0.4333   4.8736   3.9409   7.1877  -4.1556   6.6306   22.804   9.5008   16.863   7.8943 5.940350 12.35254 
1 1 1    1   15   71 o   67.816   3.8214   50.046   5.1053   43.326   7.4931   55.868   6.9747   63.015   5.9455   72.618   4.8024 -9.602894 7.642782 
1 1 1    1   15   72 o   31.406   11.678   13.633   9.7892   13.633   9.7892  ?   ?    31.406   11.678  ?   ?       ?      ? 
1 1 1    1   16    0 o  399.800   6.2649  1617.51   50.039  1612.86   70.600  1622.20   70.934  399.227   8.8518  400.374   8.8681 0.000000 0.000000 
1 1 1    1   16    1 o   99.986   1.2944   98.967   2.5003   95.994   3.1298  104.213   4.1567   97.943   1.5978  102.028   2.0370 -4.085388 2.588896 
1 1 1    1   16    2 o   76.471   1.2642   58.357   1.8490   57.948   2.2963   59.113   3.1180   76.100   1.5087   76.843   2.0288 -0.7422638 2.528308 
1 1 1    1   16    3 o   63.439   2.2225   0.0000   0.0000  ?   ?    40.299   2.8199  ?   ?    63.439   2.2225      ?      ? 
1 1 1    1   16    4 o   86.447   1.2028   75.493   2.0540   80.265   2.7534   69.506   3.0841   89.562   1.5372   83.332   1.8505 6.230156 2.405650 
1 1 1    1   16    5 o   45.785   2.8823   0.0000   0.0000  ?   ?    21.009   2.6393  ?   ?    45.785   2.8823      ?      ? 
1 1 1    1   16    6 o  157.283   1.4999  247.344   4.7141  255.445   6.8440  240.031   6.5026  159.729   2.1424  154.838   2.0998 4.890518 2.999847 
1 1 1    1   16    7 o   51.799   1.5055   26.679   1.5403   33.105   2.2787   21.272   2.0901   57.507   1.9813   46.090   2.2674 11.41685 3.011049 
1 1 1    1   16    8 o   80.324   1.3197   64.679   2.0181   64.906   2.4995   64.254   3.4206   80.538   1.5518   80.110   2.1350 0.4281998 2.639312 
1 1 1    1   16    9 o  113.669   1.2685  128.163   2.5019  127.015   2.8853  131.641   5.0228  112.676   1.2804  114.661   2.1903 -1.984863 2.537065 
1 1 1    1   16   10 o  212.928   2.0044  455.611   7.7579  457.357   9.2264  451.396   14.332  213.724   2.1585  212.132   3.3781 1.591919 4.008833 
1 1 1    1   16   11 o  130.376   1.4301  170.823   3.4696  171.964   4.2051  168.387   6.1411  131.089   1.6039  129.664   2.3681 1.424911 2.860130 
1 1 1    1   16   12 f  115.335   1.3618  132.042   2.8748  130.421   3.4223  135.929   5.2989  114.166   1.4988  116.503   2.2741 -2.337410 2.723630 
1 1 1    1   16   13 o  147.020   1.5161  210.646   3.8598  205.129   4.4292  228.059   7.8694  143.173   1.5468  150.867   2.6080 -7.693817 3.032234 
1 1 1    1   16   14 o  120.741   1.3635  144.146   2.8794  142.277   3.3313  149.666   5.7256  119.245   1.3968  122.238   2.3420 -2.992371 2.726911 
1 1 1    1   16   15 o  112.567   1.3218  126.256   2.4953  125.764   2.8366  127.940   5.2469  112.117   1.2650  113.017   2.3213 -0.8998337 2.643625 
1 1 1    1   16   16 o  130.436   1.4097  168.237   3.0925  166.480   3.5143  174.270   6.5109  128.989   1.3622  131.884   2.4684 -2.894516 2.819366 
1 1 1    1   16   17 o  156.154   1.6015  241.168   4.4136  237.784   5.1304  250.803   8.6575  154.133   1.6643  158.176   2.7367 -4.042435 3.202998 
1 1 1    1   16   18 o  249.441   2.2942  619.250   9.7814  614.560   11.204  634.277   20.056  247.694   2.2617  251.189   3.9922 -3.494431 4.588338 
1 1 1    1   16   19 o  191.988   1.8172  369.002   6.9774  369.002   6.9774  ?   ?   191.988   1.8172  ?   ?       ?      ? 
1 1 1    1   16   20 o   52.262   2.1116   27.355   2.2072   27.355   2.2072  ?   ?    52.262   2.1116  ?   ?       ?      ? 
1 1 1    1   16   21 o  144.848   1.5422  210.305   3.8385  210.447   4.4164  209.868   7.7618  145.009   1.5228  144.687   2.6823 0.3223267 3.084396 
1 1 1    1   16   22 o   51.013   2.1274   26.065   2.1705   26.065   2.1705  ?   ?    51.013   2.1274  ?   ?       ?      ? 
1 1 1    1   16   23 o  142.820   1.5697  200.147   3.7631  196.737   4.2662  212.102   7.9880  140.204   1.5214  145.437   2.7462 -5.233200 3.139489 
1 1 1    1   16   24 o  124.293   1.5232  154.450   3.2143  154.177   3.6755  155.336   6.6277  124.117   1.4806  124.468   2.6624 -0.3512802 3.046413 
1 1 1    1   16   25 o  169.113   1.7224  285.775   5.0111  284.940   5.7636  288.362   10.143  168.707   1.7082  169.520   2.9916 -0.8130493 3.444891 
1 1 1    1   16   26 o   96.257   1.6431   89.701   2.7915   86.368   3.2281   99.579   5.5579   92.879   1.7378   99.635   2.7891 -6.756165 3.286242 
1 1 1    1   16   27 o  146.550   1.6326  214.601   4.1227  213.977   4.7456  216.523   8.3245  146.199   1.6230  146.901   2.8334 -0.7021332 3.265291 
1 1 1    1   16   28 o  133.827   1.6037  179.988   3.6999  180.465   4.2659  178.539   7.4337  134.263   1.5886  133.391   2.7864 0.8715973 3.207493 
1 1 1    1   16   29 o   58.346   2.3046   33.367   2.3203   32.575   2.6599   35.888   4.7455   57.003   2.3331   59.689   3.9752 -2.686073 4.609297 
1 1 1    1   16   30 o   54.131   2.4942   28.966   2.3488   28.454   2.7076   30.525   4.7218   53.259   2.5419   55.004   4.2922 -1.745491 4.988449 
1 1 1    1   16   31 o   76.418   1.9096   58.974   2.5484   59.364   2.9606   57.859   5.0065   76.977   1.9230   75.860   3.2998 1.117485 3.819293 
1 1 1    1   16   32 o  116.039   1.6229  134.058   3.2845  133.079   3.7998  136.950   6.5317  115.282   1.6481  116.797   2.7962 -1.515137 3.245728 
1 1 1    1   16   33 o  115.434   1.6261  132.812   3.2901  131.958   3.8171  135.280   6.4891  114.791   1.6626  116.077   2.7952 -1.286102 3.252263 
1 1 1    1   16   34 o   45.077   3.0600   20.244   2.4659   19.899   2.8875   21.175   4.7395   44.478   3.2459   45.675   5.1882 -1.196911 6.119932 
1 1 1    1   16   35 o   74.383   2.0347   54.491   2.7389   53.044   3.2243   58.239   5.1902   72.722   2.2169   76.044   3.4126 -3.321648 4.069476 
1 1 1    1   16   36 o   51.876   2.7513   27.591   2.5189   28.087   2.9533   26.266   4.8249   52.865   2.7932   50.886   4.7409 1.978935 5.502525 
1 1 1    1   16   37 o  141.490   1.6862  202.850   4.2092  205.068   4.9228  196.820   8.1166  143.066   1.7205  139.915   2.9006 3.150665 3.372435 
1 1 1    1   16   38 f   48.487   2.9379   23.538   2.5607   23.229   3.0119   24.344   4.8639   48.039   3.1349   48.936   4.9696 -0.8973465 5.875774 
1 1 1    1   16   39 o  159.115   1.7977  255.268   5.1809  256.517   6.1492  252.213   9.6184  159.947   1.9223  158.282   3.0384 1.664566 3.595384 
1 1 1    1   16   40 o   66.052   2.3654   41.797   2.9796   37.217   3.6216   51.392   5.2417   60.794   2.9786   71.310   3.6753 -10.51607 4.730704 
1 1 1    1   16   41 o   81.936   1.8022   67.116   2.9156   65.178   3.8054   69.871   4.5370   80.543   2.3623   83.328   2.7223 -2.784996 3.604403 
1 1 1    1   16   42 o   56.614   2.4452   32.083   2.7461   30.103   3.6179   34.773   4.2178   54.598   3.3132   58.630   3.5970 -4.031334 4.890364 
1 1 1    1   16   43 o   24.944   4.9749   6.8317   2.6808   8.6327   3.5575   4.4652   4.0781   28.296   6.4305   21.592   7.5925 6.704374 9.949736 
1 1 1    1   16   44 o   58.551   2.4349   35.486   2.7801   39.605   3.6949   30.111   4.2205   62.651   2.9488   54.452   3.8754 8.198826 4.869738 
1 1 1    1   16   45 o   30.516   4.6201   10.247   2.7666   12.122   3.6874   7.8317   4.1847   34.278   5.3786   26.754   7.5135 7.524487 9.240252 
1 1 1    1   16   46 o   25.195   5.1841   6.9257   2.8770   8.9730   3.9210   4.5382   4.2344   28.646   6.9129   21.743   7.7274 6.903343 10.36825 
1 1 1    1   16   47 o   19.889   5.2261   2.9510   2.8852   0.7750   3.9183   5.5281   4.2642   16.618   6.9744   23.161   7.7850 -6.542534 10.45223 
1 1 1    1   16   48 o   53.397   2.6338   28.939   2.8077   31.466   4.0686   26.642   3.8796   55.633   3.6566   51.160   3.7916 4.473106 5.267568 
1 1 1    1   16   49 o   48.178   2.9334   23.730   2.8259   24.095   4.0474   23.382   3.9474   48.534   4.1696   47.822   4.1272 0.7120018 5.866819 
1 1 1    1   16   50 o   21.002   4.8902   3.6113   2.7938   8.0266   3.9277  -0.9102   3.9747   26.960   7.1615   15.044   6.6609 11.91622 9.780312 
1 1 1    1   16   51 o   76.767   2.0006   59.580   3.0706   61.269   4.3386   57.885   4.3464   77.870   2.7858   75.664   2.8722 2.205681 4.001236 
1 1 1    1   16   52 o   44.160   3.2872   20.047   2.8869   17.286   3.9690   23.148   4.2068   40.882   4.8542   47.439   4.4339 -6.556774 6.574407 
1 1 1    1   16   53 o   24.356   4.7458   5.1728   2.9899  -1.1660   4.0823   12.508   4.3915   14.966   6.6781   33.747   6.7450 -18.78053 9.491687 
1 1 1    1   16   54 o   61.548   2.6165   39.001   3.1862   43.573   4.3934   33.929   4.6276   65.496   3.3540   57.601   4.0170 7.895180 5.233080 
1 1 1    1   16   55 f   55.310   2.9700   31.229   3.2707   30.133   4.3913   32.594   4.9015   54.273   4.0456   56.347   4.3494 -2.073425 5.940048 
1 1 1    1   16   56 o   67.502   2.6500   46.558   3.5513   46.792   4.7525   46.263   5.3440   67.781   3.5058   67.223   3.9748 0.5575867 5.299939 
1 1 1    1   16   57 o   17.933   5.4447   0.4815   3.4818  -0.0713   4.6251   1.2046   5.2894   16.857   7.3373   19.009   8.0464 -2.152285 10.88942 
1 1 1    1   16   58 o   27.956   6.0378   8.8449   3.7999   11.636   5.4215   6.1496   5.3275   31.677   8.4135   24.235   8.6621 7.441830 12.07554 
1 1 1    1   16   59 o   19.020   5.7181   1.1017   3.8015   1.5429   5.5278   0.7059   5.2362   19.591   8.2558   18.449   7.9139 1.141956 11.43623 
1 1 1    1   16   60 o   37.713   5.7430   16.531   4.2978   20.871   5.8569   11.468   6.3263   44.152   6.6326   31.274   9.3773 12.87808 11.48591 
1 1 1    1   16   61 o   41.569   5.3281   19.385   4.2453   20.136   5.5591   18.334   6.5758   43.349   6.4120   39.789   8.5112 3.560207 10.65617 
1 1 1    1   16   62 o   74.789   2.7349   57.390   4.0849   53.411   5.7239   61.519   5.8313   72.097   3.9696   77.481   3.7631 -5.384468 5.469791 
1 1 1    1   16   63 o   25.221   6.1774   6.9885   3.8240   8.0707   5.3822   5.8853   5.4340   26.589   8.7462   23.853   8.7260 2.735813 12.35474 
1 1 1    1   16   64 o   44.230   4.4136   20.949   3.8924   18.950   5.4411   23.045   5.5706   41.952   6.4849   46.508   5.9888 -4.556076 8.827200 
1 1 1    1   16   65 f   18.652   6.0616  -2.9203   5.1852  -0.4445   7.7437  -4.9326   6.9815   20.325   9.1300   16.979   7.9759 3.346415 12.12323 
1 1 1    1   16   66 o   66.029   4.1530   47.649   5.4165   41.125   7.8417   53.602   7.4905   61.183   6.4084   70.876   5.2843 -9.692818 8.306093 
1 1 1    1   16   67 o   34.949   6.9440   15.512   5.0635   17.506   7.3956   13.752   6.9471   37.076   9.8170   32.823   9.8236 4.253040 13.88804 
1 1 1    1   16   68 o   31.992   7.8817   14.043   6.1888   15.214   9.1086   13.039   8.4346   32.961   11.370   31.023   10.918 1.938776 15.76339 
1 1 1    1   16   69 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   17    0 o  131.281   2.3073  172.943   6.0448  174.231   8.7416  171.762   8.3679  131.741   3.3224  130.820   3.2025 0.000000 0.000000 
1 1 1    1   17    1 o  116.447   1.5302  135.762   3.5628  132.528   4.9741  139.170   5.1058  115.024   2.1622  117.871   2.1658 -2.846786 3.060372 
1 1 1    1   17    2 o   37.595   2.4340   14.171   1.8261   15.563   2.6368   12.889   2.5313   39.370   3.3487   35.821   3.5333 3.548763 4.868090 
1 1 1    1   17    3 o   59.821   1.6610   35.857   1.9872   35.714   2.8125   36.000   2.8082   59.702   2.3555   59.941   2.3425 -0.2389679 3.321964 
1 1 1    1   17    4 o   77.590   1.4779   60.180   2.2912   63.684   3.3225   57.004   3.1638   79.740   2.0834   75.440   2.0969 4.299095 2.955880 
1 1 1    1   17    5 o  202.331   2.2848  410.936   9.2458  409.892   13.041  411.992   13.110  202.074   3.2268  202.589   3.2357 -0.5148773 4.569664 
1 1 1    1   17    6 o   75.797   1.5231   57.436   2.3065   61.124   3.3421   54.083   3.1871   78.116   2.1392   73.478   2.1688 4.638649 3.046250 
1 1 1    1   17    7 o   91.387   1.3066   83.785   2.2985   84.229   2.8870   83.015   3.7988   91.734   1.5736   91.039   2.0864 0.6953583 2.613228 
1 1 1    1   17    8 o   66.231   1.3725   44.351   1.6020   44.836   1.8722   43.026   3.0954   66.935   1.3985   65.526   2.3620 1.409042 2.744976 
1 1 1    1   17    9 o  143.029   1.5094  204.379   4.0374  203.393   4.9006  206.460   7.1229  142.537   1.7191  143.521   2.4815 -0.9842834 3.018757 
1 1 1    1   17   10 o   84.938   1.3201   72.193   2.0454   72.126   2.4357   72.353   3.7670   84.894   1.4346   84.981   2.2164 -0.8758545E-01 2.640156 
1 1 1    1   17   11 o  166.071   1.6952  275.140   5.2640  272.867   6.3834  279.972   9.3059  165.068   1.9336  167.074   2.7850 -2.006287 3.390380 
1 1 1    1   17   12 o   83.603   1.2860   69.061   1.7479   68.411   1.9607   71.578   3.8583   82.688   1.1856   84.518   2.2825 -1.829697 2.572056 
1 1 1    1   17   13 o  107.602   1.2890  114.962   2.2982  114.207   2.5981  117.674   4.9267  106.837   1.2159  108.367   2.2732 -1.530029 2.577949 
1 1 1    1   17   14 o   74.762   1.4080   56.678   1.7270   57.210   1.9528   54.770   3.6993   75.612   1.2913   73.913   2.5025 1.699371 2.816012 
1 1 1    1   17   15 f   92.639   1.3293   85.699   2.0216   85.513   2.2798   86.381   4.3733   92.444   1.2331   92.834   2.3554 -0.3901291 2.658669 
1 1 1    1   17   16 o  115.158   1.3985  131.717   2.8537  130.444   3.3282  135.253   5.5456  114.160   1.4577  116.157   2.3871 -1.996567 2.797002 
1 1 1    1   17   17 o   37.828   2.6252   14.595   1.5325   14.712   1.6984   14.082   3.5545   38.315   2.2164   37.340   4.7597 0.9752731 5.250420 
1 1 1    1   17   18 o  115.386   1.4207  132.238   2.8687  131.036   3.3230  135.754   5.6833  114.416   1.4522  116.355   2.4422 -1.939438 2.841339 
1 1 1    1   17   19 o  108.414   1.4728  116.920   2.8876  115.789   3.4108  119.782   5.4258  107.541   1.5858  109.286   2.4824 -1.745026 2.945667 
1 1 1    1   17   20 o  101.628   1.4436  103.132   2.4535  102.837   2.7868  104.151   5.1742  101.362   1.3747  101.895   2.5390 -0.5331268 2.887225 
1 1 1    1   17   21 o   59.479   1.9894   34.763   1.8814   34.287   2.0926   36.771   4.2971   58.508   1.7883   60.450   3.5543 -1.941574 3.978766 
1 1 1    1   17   22 o   45.827   2.6442   22.010   1.9249   22.611   2.1636   19.727   4.2156   47.489   2.2780   44.164   4.7726 3.324947 5.288362 
1 1 1    1   17   23 o  153.763   1.6286  234.161   4.2269  231.701   4.8110  242.486   8.8506  152.122   1.5813  155.403   2.8476 -3.281509 3.257214 
1 1 1    1   17   24 o   82.742   1.6696   67.720   2.2972   66.986   2.5983   70.349   4.9162   81.792   1.5883   83.691   2.9372 -1.898399 3.339110 
1 1 1    1   17   25 o   64.965   1.9647   41.679   2.1706   41.065   2.4764   43.717   4.5091   64.018   1.9342   65.913   3.4205 -1.895210 3.929465 
1 1 1    1   17   26 o  107.430   1.5465  115.975   2.8300  116.201   3.2441  115.257   5.7888  107.726   1.5057  107.134   2.7017 0.5927963 3.092941 
1 1 1    1   17   27 o  190.805   1.8744  364.239   6.1526  362.895   7.0761  368.405   12.456  190.295   1.8593  191.315   3.2553 -1.019440 3.748850 
1 1 1    1   17   28 o  109.011   1.5751  120.179   2.9681  121.157   3.4317  117.277   5.9135  109.986   1.5600  108.037   2.7368 1.949074 3.150189 
1 1 1    1   17   29 o  108.738   1.5752  119.712   2.9978  120.912   3.4898  116.335   5.8553  109.871   1.5881  107.604   2.7208 2.267403 3.150362 
1 1 1    1   17   30 o   88.052   1.6980   78.557   2.5668   79.272   2.9587   76.381   5.1607   88.955   1.6631   87.148   2.9609 1.806671 3.395966 
1 1 1    1   17   31 o   65.221   2.0807   42.895   2.3356   42.998   2.6911   42.581   4.7017   65.479   2.0550   64.964   3.6187 0.5144958 4.161439 
1 1 1    1   17   32 o   53.495   2.4570   28.473   2.3118   28.044   2.6827   29.709   4.5573   52.833   2.5388   54.157   4.2074 -1.324841 4.914061 
1 1 1    1   17   33 o   37.750   3.4136   13.986   2.2967   13.388   2.6701   15.685   4.5031   36.399   3.6678   39.101   5.7583 -2.701611 6.827187 
1 1 1    1   17   34 o   81.837   1.8280   67.741   2.6111   68.167   3.0329   66.521   5.1328   82.448   1.8393   81.226   3.1596 1.222511 3.655917 
1 1 1    1   17   35 o  134.434   1.6368  182.756   3.8388  184.020   4.4582  179.130   7.5494  135.494   1.6452  133.374   2.8302 2.119827 3.273593 
1 1 1    1   17   36 o  100.709   1.6751  102.094   2.9448  102.252   3.4163  101.636   5.8087  100.987   1.6915  100.430   2.8919 0.5571747 3.350251 
1 1 1    1   17   37 o   87.799   1.8390   77.367   3.0092   76.966   3.6422   78.231   5.3417   87.545   2.0802   88.053   3.0332 -0.5079651 3.677976 
1 1 1    1   17   38 o  112.170   1.5304  125.940   3.3563  124.125   4.2995  128.771   5.3699  111.195   1.9333  113.146   2.3730 -1.950859 3.060863 
1 1 1    1   17   39 o   42.675   3.0962   18.267   2.6031   16.827   3.3532   20.452   4.1295   40.644   4.1250   44.706   4.6185 -4.061775 6.192464 
1 1 1    1   17   40 o   92.038   1.7094   85.761   3.0722   87.662   3.9641   82.902   4.8613   93.392   2.1223   90.685   2.6803 2.706779 3.418805 
1 1 1    1   17   41 o   61.781   2.3028   39.139   2.7717   41.143   3.5943   36.200   4.3535   63.852   2.8145   59.710   3.6455 4.141754 4.605598 
1 1 1    1   17   42 o   33.326   4.1667   11.694   2.6523   11.502   3.4058   11.988   4.2281   33.395   5.0993   33.257   6.5910 0.1378822 8.333338 
1 1 1    1   17   43 o   84.966   1.8507   72.869   3.0849   73.037   3.9956   72.622   4.8540   85.160   2.3459   84.772   2.8630 0.3880081 3.701344 
1 1 1    1   17   44 o   63.049   2.4074   40.300   3.0130   39.894   4.0145   40.825   4.5594   62.741   3.1992   63.358   3.5982 -0.6171837 4.814764 
1 1 1    1   17   45 o   31.089   4.8282   10.687   2.9021   11.292   3.8463   9.8878   4.4220   32.347   6.1668   29.831   7.4308 2.515484 9.656395 
1 1 1    1   17   46 o   57.948   2.5277   34.037   2.9184   30.121   4.0084   38.456   4.2575   54.382   3.6854   61.514   3.4606 -7.131908 5.055463 
1 1 1    1   17   47 o   19.694   5.3052   3.2512   2.9037   3.8231   4.0563   2.6502   4.1585   20.392   7.5302   18.996   7.4751 1.396112 10.61044 
1 1 1    1   17   48 o   17.403   5.0629   1.0131   2.9650   3.2229   4.1137  -1.3759   4.2774   19.640   7.5029   15.167   6.7999 4.472986 10.12586 
1 1 1    1   17   49 o   19.862   5.0679   2.1254   3.0783   7.2645   4.3101  -3.2257   4.3981   25.640   7.7507   14.084   6.5317 11.55531 10.13586 
1 1 1    1   17   50 o   25.400   5.5357   7.0959   3.1033   7.8279   4.3161   6.3126   4.4650   26.538   7.6887   24.262   7.9662 2.276079 11.07146 
1 1 1    1   17   51 o   99.129   1.8395   99.364   3.6424  104.116   5.1209   94.499   5.1820  101.561   2.5211   96.698   2.6795 4.862396 3.679071 
1 1 1    1   17   52 o   34.191   4.8790   12.873   3.2187   11.377   4.4384   14.532   4.6744   31.955   7.1282   36.427   6.6641 -4.472469 9.758100 
1 1 1    1   17   53 o   50.691   3.2767   26.458   3.3129   24.127   4.5133   29.182   4.8781   48.266   4.6755   53.115   4.5920 -4.849091 6.553352 
1 1 1    1   17   54 o   31.941   5.2673   11.410   3.3634   7.8637   4.5730   15.588   4.9643   26.349   7.9872   37.533   6.8689 -11.18398 10.53460 
1 1 1    1   17   55 o   55.992   3.4460   30.556   3.7400   23.862   4.6692   42.541   6.2473   47.957   4.8681   64.027   4.8786 -16.07090 6.892016 
1 1 1    1   17   56 o   41.868   4.5220   18.628   3.7051   18.293   4.7615   19.144   5.8989   41.659   5.7148   42.077   7.0096 -0.4177971 9.043946 
1 1 1    1   17   57 o   15.711   5.1692  -4.0614   3.8083  -5.6025   4.8680  -1.6307   6.1138   13.504   6.4530   17.918   8.0771 -4.413849 10.33831 
1 1 1    1   17   58 o   38.963   5.0638   16.092   3.7937   11.442   4.9006   23.046   5.9931   31.596   7.7934   46.330   6.4679 -14.73379 10.12768 
1 1 1    1   17   59 o   30.108   6.1116   10.681   3.8764   11.215   5.2613   10.046   5.7331   30.999   8.3133   29.217   8.9606 1.781584 12.22311 
1 1 1    1   17   60 o   36.536   5.5419   15.729   4.0361   20.816   5.5208   9.8889   5.9155   44.071   6.2635   29.001   9.1444 15.06994 11.08384 
1 1 1    1   17   61 o   22.332   6.7656   2.6840   5.4074   3.9596   7.7473   1.4722   7.5509   23.306   9.7953   21.358   9.3351 1.948671 13.53117 
1 1 1    1   17   62 o   65.555   4.3258   46.874   5.6715   47.160   8.0289   46.588   8.0125   65.767   6.1041   65.343   6.1311 0.4241028 8.651601 
1 1 1    1   17   63 o   31.276   7.4278   12.672   5.5058   11.609   7.8860   13.684   7.6906   30.121   10.561   32.432   10.447 -2.310667 14.85557 
1 1 1    1   17   64 o   46.496   6.1718   26.196   5.6117   24.339   8.0030   27.992   7.8709   44.051   9.3649   48.940   8.0413 -4.888851 12.34355 
1 1 1    1   17   65 o   42.520   8.0094   25.348   7.1167   19.825   10.356   30.289   9.7959   36.862   12.132   48.177   10.460 -11.31572 16.01881 
1 1 1    1   18    0 o   66.312   2.2566   44.626   2.9548   42.160   4.3848   46.677   3.9991   64.568   3.4157   68.056   2.9500 0.000000 0.000000 
1 1 1    1   18    1 o   47.120   1.9936   22.304   1.8777   22.979   2.6416   21.614   2.6697   47.845   2.7605   46.394   2.8772 1.451126 3.987299 
1 1 1    1   18    2 o  108.105   1.4810  117.128   3.2019  117.859   4.5246  116.394   4.5319  108.445   2.0861  107.767   2.1026 0.6780090 2.961933 
1 1 1    1   18    3 o   31.706   2.8618   10.172   1.8049   8.9649   2.5532   11.377   2.5519   29.804   4.2833   33.608   3.7965 -3.804222 5.723635 
1 1 1    1   18    4 o   30.346   3.1400   9.5767   1.8132   7.2623   2.5693   11.873   2.5592   26.355   5.0547   34.337   3.7266 -7.982172 6.279930 
1 1 1    1   18    5 o   46.031   2.0598   21.261   1.8922   23.250   2.7201   19.396   2.6339   48.121   2.8264   43.942   2.9970 4.179237 4.119535 
1 1 1    1   18    6 o  109.577   2.1426   0.0000   0.0000  ?   ?   120.351   4.6955  ?   ?   109.577   2.1426      ?      ? 
1 1 1    1   18    7 o   60.579   1.7024   36.753   2.0578   40.402   2.9688   33.379   2.8547   63.474   2.3386   57.684   2.4744 5.789074 3.404711 
1 1 1    1   18    8 o  104.139   1.5160  108.632   3.1563  105.811   4.3936  111.642   4.5373  102.743   2.1381  105.535   2.1497 -2.791634 3.031953 
1 1 1    1   18    9 o   80.473   1.3517   65.594   2.0834   67.467   2.6165   62.349   3.4440   82.084   1.5938   78.863   2.1835 3.221008 2.703303 
1 1 1    1   18   10 o   31.664   2.6161   10.649   1.3768   11.143   1.5816   9.1037   2.7978   33.331   2.3726   29.997   4.6634 3.333666 5.232249 
1 1 1    1   18   11 o   91.616   1.3221   84.061   2.2164   84.008   2.6455   84.187   4.0592   91.603   1.4440   91.629   2.2150 -0.2611542E-01 2.644130 
1 1 1    1   18   12 o   84.012   1.3595   70.763   2.0959   70.814   2.5079   70.645   3.8166   84.098   1.4911   83.926   2.2738 0.1716385 2.719074 
1 1 1    1   18   13 o   51.491   1.8456   27.737   1.6831   29.187   1.9959   24.167   3.1316   53.970   1.8491   49.012   3.1948 4.958374 3.691298 
1 1 1    1   18   14 o   46.932   1.9065   21.946   1.4394   21.824   1.6104   22.429   3.2094   46.673   1.7252   47.192   3.4004 -0.5183296 3.812991 
1 1 1    1   18   15 o   62.245   1.5666   38.459   1.4959   38.234   1.6491   39.500   3.5546   61.799   1.3342   62.691   2.8350 -0.8914337 3.133271 
1 1 1    1   18   16 o   25.719   3.4755   6.0931   1.3935   5.6459   1.5349   8.1891   3.3232   23.682   3.2407   27.756   6.1494 -4.074409 6.951039 
1 1 1    1   18   17 o   14.057   4.0461   0.9809   1.4685   1.0475   1.6237   0.6817   3.4419   12.299   4.7093   15.815   6.5809 -3.516445 8.092275 
1 1 1    1   18   18 o   93.726   1.4054   88.553   2.1740   88.931   2.4608   87.210   4.6402   94.252   1.3054   93.201   2.4894 1.050171 2.810891 
1 1 1    1   18   19 o   76.549   1.5630   58.779   1.9491   58.777   2.1933   58.788   4.2511   76.615   1.4314   76.482   2.7791 0.1330643 3.126066 
1 1 1    1   18   20 o   75.979   1.6127   59.260   1.9901   60.252   2.2467   55.645   4.2879   77.568   1.4482   74.391   2.8820 3.177422 3.225418 
1 1 1    1   18   21 o   94.339   1.4899   90.580   2.3609   91.717   2.6973   86.853   4.8819   95.704   1.4092   92.974   2.6254 2.729721 2.979730 
1 1 1    1   18   22 o   42.903   2.6036   18.961   1.8358   19.258   2.0818   17.925   3.8929   43.794   2.3768   42.013   4.6330 1.781322 5.207130 
1 1 1    1   18   23 o  113.163   1.4569  128.429   2.8231  128.390   3.2422  128.550   5.7407  113.221   1.4318  113.104   2.5378 0.1175156 2.913832 
1 1 1    1   18   24 o   59.063   1.9845   33.814   1.9907   32.724   2.2611   37.571   4.1977   57.116   1.9794   61.009   3.4403 -3.892570 3.969068 
1 1 1    1   18   25 o   53.064   2.1807   26.457   2.0059   24.712   2.2854   32.314   4.1865   49.602   2.3037   56.525   3.7032 -6.923531 4.361316 
1 1 1    1   18   26 o   50.306   2.3557   24.975   2.0617   24.405   2.3743   26.723   4.1570   49.278   2.4091   51.333   4.0490 -2.054893 4.711494 
1 1 1    1   18   27 o  117.849   1.5112  141.118   3.1177  142.955   3.6330  135.985   6.0730  119.440   1.5209  116.258   2.6118 3.181870 3.022375 
1 1 1    1   18   28 o   87.636   1.6282   76.595   2.4622   76.027   2.8336   78.343   4.9750   87.086   1.6269   88.185   2.8208 -1.098831 3.256312 
1 1 1    1   18   29 o  113.083   1.5489  126.090   3.0044  123.896   3.4393  133.156   6.1723  111.178   1.5468  114.988   2.6839 -3.809517 3.097713 
1 1 1    1   18   30 o   67.658   1.9711   46.007   2.3156   45.868   2.6764   46.419   4.6175   67.589   1.9799   67.726   3.4090 -0.1369553 3.942216 
1 1 1    1   18   31 o   85.838   1.6935   75.096   2.5657   76.217   3.0051   72.079   4.9280   87.163   1.7238   84.513   2.9155 2.650208 3.386992 
1 1 1    1   18   32 o   36.329   3.7744   14.917   2.2252   16.095   2.5970   11.663   4.3156   39.886   3.2556   32.773   6.8107 7.112644 7.548777 
1 1 1    1   18   33 o   47.546   2.8678   25.080   2.2890   27.285   2.6770   19.085   4.4142   52.041   2.5720   43.051   5.1267 8.989388 5.735683 
1 1 1    1   18   34 o   88.853   1.5751   79.679   2.7369   80.767   3.5327   78.047   4.3286   89.669   1.9698   88.037   2.4584 1.632133 3.150223 
1 1 1    1   18   35 f   61.213   2.0480   38.094   2.4563   39.156   3.1958   36.560   3.8396   62.329   2.5637   60.098   3.1944 2.231544 4.095964 
1 1 1    1   18   36 o   54.116   2.3349   29.769   2.4822   30.118   3.2327   29.267   3.8746   54.576   2.9616   53.656   3.6106 0.9201775 4.669857 
1 1 1    1   18   37 o   27.715   4.5715   8.3155   2.4653   7.8302   3.2306   8.9921   3.8149   26.828   6.1493   28.603   6.7662 -1.775074 9.143005 
1 1 1    1   18   38 o  111.463   1.5388  125.581   3.3571  127.918   4.3466  122.125   5.2853  112.829   1.9262  110.098   2.4003 2.730888 3.077593 
1 1 1    1   18   39 o   96.981   1.6567   94.561   3.1288   94.001   3.9884   95.458   5.0453   96.686   2.0626   97.276   2.5933 -0.5905457 3.313478 
1 1 1    1   18   40 o  125.155   1.5809  158.754   3.8622  162.738   4.9845  152.768   6.1096  127.232   1.9588  123.078   2.4820 4.154747 3.161837 
1 1 1    1   18   41 o  117.363   1.6421  138.213   3.8066  135.042   4.9794  142.671   5.9047  115.817   2.1497  118.910   2.4828 -3.093224 3.284149 
1 1 1    1   18   42 o   78.518   2.0450   62.649   3.1789   64.190   4.2372   60.666   4.8078   79.701   2.6582   77.335   3.1084 2.366272 4.090030 
1 1 1    1   18   43 o  130.784   1.5782  172.258   4.1249  172.154   5.7221  172.372   5.9518  130.761   2.1880  130.808   2.2750 -0.4664612E-01 3.156411 
1 1 1    1   18   44 o  147.704   1.6189  219.761   4.7815  220.832   6.7106  218.657   6.8146  148.081   2.2659  147.328   2.3127 0.7527466 3.237725 
1 1 1    1   18   45 o   81.221   2.0864   66.670   3.3835   64.788   4.6291   68.829   4.9579   80.012   2.8927   82.430   3.0074 -2.418259 4.172789 
1 1 1    1   18   46 o   38.254   4.4465   16.474   3.1457   22.226   4.3583   10.219   4.5450   46.377   4.6988   30.131   7.5504 16.24660 8.893064 
1 1 1    1   18   47 o   15.919   4.9638  -0.9374   3.1560   0.8212   4.3275  -2.9353   4.6126   17.194   7.2781   14.643   6.7519 2.550711 9.927668 
1 1 1    1   18   48 o   55.587   3.1537   32.113   3.4746   36.694   4.8951   27.461   4.9327   59.746   4.0965   51.427   4.7959 8.319572 6.307325 
1 1 1    1   18   49 o   47.768   3.7969   23.882   3.6065   27.454   5.2253   20.632   4.9839   51.284   5.0945   44.252   5.6313 7.031353 7.593760 
1 1 1    1   18   50 o   53.154   3.4489   29.238   3.6594   31.890   5.3139   26.846   5.0467   55.475   4.7895   50.833   4.9640 4.641930 6.897850 
1 1 1    1   18   51 o   35.629   5.0776   14.033   3.5532   16.675   5.0805   11.502   4.9712   39.510   6.4293   31.747   7.8608 7.763161 10.15525 
1 1 1    1   18   52 o   18.770   5.3891   0.4514   3.5466  -4.4669   4.9824   5.5030   5.0495   14.316   6.7287   23.224   8.4198 -8.908217 10.77819 
1 1 1    1   18   53 o   21.865   5.9224   4.2962   3.6353   5.1092   5.0935   3.4522   5.1900   22.766   8.4319   20.964   8.3188 1.802090 11.84483 
1 1 1    1   18   54 o   26.787   6.0422   8.2170   3.6430   7.8054   5.0541   8.6621   5.2559   26.191   8.4725   27.382   8.6167 -1.190872 12.08432 
1 1 1    1   18   55 o   60.736   3.1116   38.134   3.7764   35.998   5.2436   40.436   5.4431   58.949   4.4476   62.522   4.3529 -3.573582 6.223296 
1 1 1    1   18   56 o   22.243   6.3410   3.9674   4.3356   3.3865   5.9396   4.6299   6.3431   21.470   8.7535   23.016   9.1766 -1.546871 12.68203 
1 1 1    1   18   57 o   33.326   6.8499   13.935   5.1168   8.4834   7.0270   20.088   7.4655   26.675   9.8990   39.977   9.4706 -13.30246 13.69974 
1 1 1    1   18   58 o   44.167   6.2483   23.269   5.3123   20.085   7.1526   27.186   7.9333   40.566   9.0487   47.769   8.6190 -7.203060 12.49669 
1 1 1    1   18   59 o   41.088   6.7633   21.217   5.4419   21.147   7.3671   21.302   8.0734   41.393   9.1435   40.784   9.9681 0.6082420 13.52656 
1 1 1    1   18   60 o   22.233   6.7522   0.8852   5.7796  -6.0117   7.9504   8.6149   8.4166   17.532   8.3376   26.933   10.623 -9.401205 13.50433 
1 1 1    1   18   61 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   19    0 o   34.381   4.3530   12.490   2.6253   9.3422   3.3532   17.477   4.2200   28.195   6.8696   40.568   5.3481 -0.000000 0.000000 
1 1 1    1   19    1 o  110.306   1.5172  122.110   3.3470  122.460   4.7561  121.767   4.7109  110.461   2.1528  110.150   2.1384 0.3104858 3.034368 
1 1 1    1   19    2 o   45.545   2.0917   20.906   1.9011   19.210   2.6773   22.632   2.6999   43.668   3.0655   47.422   2.8467 -3.753483 4.183429 
1 1 1    1   19    3 o   38.804   2.4286   15.214   1.8827   14.590   2.6854   15.818   2.6402   38.009   3.5325   39.599   3.3338 -1.589138 4.857212 
1 1 1    1   19    4 o   41.977   2.2616   17.772   1.8974   18.518   2.6835   17.026   2.6831   42.865   3.1302   41.088   3.2651 1.776592 4.523151 
1 1 1    1   19    5 o   33.168   2.8759   11.165   1.9045   10.698   2.7343   11.606   2.6543   32.477   4.2096   33.859   3.9196 -1.382202 5.751827 
1 1 1    1   19    6 o   73.784   1.5695   54.645   2.3154   55.157   3.3227   54.162   3.2283   74.117   2.2416   73.451   2.1976 0.6658554 3.139097 
1 1 1    1   19    7 o   42.684   2.3284   18.435   1.9799   17.649   2.8928   19.128   2.7156   41.806   3.4598   43.562   3.1170 -1.756229 4.656844 
1 1 1    1   19    8 o   40.862   2.4618   16.890   2.0044   16.552   2.9483   17.181   2.7331   40.462   3.6433   41.262   3.3119 -0.7996483 4.923623 
1 1 1    1   19    9 o   18.094   4.2685   2.6925   1.9867   5.3006   2.8976   0.3788   2.7291   22.326   6.2463   13.862   5.8193 8.463986 8.537037 
1 1 1    1   19   10 o   31.342   3.4241   10.290   2.0637   8.8968   3.0281   11.498   2.8199   29.026   5.4175   33.658   4.1891 -4.631664 6.848184 
1 1 1    1   19   11 o   29.654   3.6886   9.0195   2.1226   11.083   3.1937   7.3870   2.8408   32.957   4.8452   26.351   5.5631 6.606297 7.377242 
1 1 1    1   19   12 o   70.361   1.4374   50.664   1.8222   52.015   2.1676   47.407   3.3646   72.050   1.5042   68.671   2.4498 3.378746 2.874750 
1 1 1    1   19   13 o   98.170   1.3617   96.862   2.4635   97.129   2.9593   96.259   4.4464   98.454   1.5029   97.885   2.2712 0.5687943 2.723437 
1 1 1    1   19   14 o   39.773   2.3774   16.818   1.6296   17.751   1.9075   14.297   3.1349   42.033   2.2691   37.513   4.1784 4.520489 4.754790 
1 1 1    1   19   15 o   86.763   1.4363   76.161   2.2976   77.124   2.7682   74.027   4.1196   87.718   1.5779   85.808   2.4005 1.910500 2.872635 
1 1 1    1   19   16 o   41.375   2.2661   17.969   1.3473   18.287   1.4708   16.309   3.3578   42.703   1.7222   40.047   4.1923 2.655300 4.532261 
1 1 1    1   19   17 o   27.018   3.6594   9.7910   1.3977   10.865   1.5346   4.5670   3.3854   32.873   2.3342   21.163   6.9366 11.70946 7.318839 
1 1 1    1   19   18 o   57.276   1.7437   31.196   1.6018   30.056   1.7779   36.111   3.6915   54.749   1.6237   59.802   3.0865 -5.052723 3.487478 
1 1 1    1   19   19 o   16.009   4.2050   0.8072   1.5661  -0.1584   1.7482   4.7326   3.5248   10.512   4.5422   21.506   7.0779 -10.99361 8.410015 
1 1 1    1   19   20 o   57.563   1.8062   32.133   1.7307   31.188   1.9505   35.629   3.7529   55.755   1.7492   59.371   3.1606 -3.616249 3.612334 
1 1 1    1   19   21 o   15.283   4.0618   1.9237   1.6815   2.8174   1.9003  -1.2992   3.6088   16.566   5.1749   13.999   6.2619 2.566527 8.123520 
1 1 1    1   19   22 o   55.218   2.0183   30.393   1.8533   30.096   2.0976   31.449   3.9573   54.748   1.9157   55.689   3.5530 -0.9409142 4.036568 
1 1 1    1   19   23 o   61.025   1.9571   38.507   1.9847   39.304   2.2633   35.854   4.1291   62.577   1.8084   59.474   3.4713 3.102940 3.914156 
1 1 1    1   19   24 o   44.845   2.4670   19.737   1.8956   19.147   2.1637   21.684   3.9310   43.603   2.4812   46.087   4.2648 -2.484035 4.934018 
1 1 1    1   19   25 o   75.513   1.6808   57.501   2.1713   57.595   2.4944   57.205   4.4114   75.771   1.6460   75.255   2.9309 0.5158157 3.361503 
1 1 1    1   19   26 o   19.911   4.4559   4.3744   1.9795   5.2541   2.2639   1.5186   4.0790   22.136   5.1969   17.685   7.2395 4.450527 8.911702 
1 1 1    1   19   27 o   29.964   4.1426   9.8433   2.0680   10.133   2.3704   8.9197   4.2308   31.552   3.7564   28.375   7.3848 3.176517 8.285251 
1 1 1    1   19   28 o   57.035   2.3035   33.655   2.2097   34.261   2.5314   31.715   4.5293   58.354   2.1690   55.717   4.0646 2.637085 4.607093 
1 1 1    1   19   29 o   39.712   3.6050   18.151   2.3425   20.214   2.7792   13.093   4.3530   44.676   3.1103   34.747   6.5045 9.929268 7.209918 
1 1 1    1   19   30 o  106.194   1.4034  113.679   2.9262  115.138   3.8067  111.572   4.5751  107.083   1.7774  105.305   2.1723 1.777618 2.806807 
1 1 1    1   19   31 o   80.521   1.5578   65.252   2.4587   65.270   3.1768   65.225   3.8828   80.586   1.9711   80.456   2.4130 0.1290588 3.115693 
1 1 1    1   19   32 o   60.160   1.9275   36.079   2.2820   34.036   2.9400   39.177   3.6195   58.087   2.5307   62.234   2.9080 -4.146641 3.854959 
1 1 1    1   19   33 o   38.613   3.0629   16.051   2.2427   18.888   2.9361   12.078   3.4748   43.103   3.4059   34.123   5.0916 8.979656 6.125753 
1 1 1    1   19   34 f   35.255   3.3609   13.115   2.3021   14.315   3.0171   11.442   3.5614   37.386   4.0351   33.124   5.3759 4.262424 6.721753 
1 1 1    1   19   35 f   20.196   4.2534   3.8863   2.3307   7.7900   3.0445  -1.6398   3.6223   26.763   5.8492   13.630   6.1768 13.13226 8.506855 
1 1 1    1   19   36 o   56.633   2.1947   31.959   2.4399   29.811   3.1208   35.337   3.9132   54.282   2.8747   58.985   3.3171 -4.703857 4.389403 
1 1 1    1   19   37 f   27.810   4.5610   8.4084   2.4504   8.1434   3.1528   8.8128   3.8944   27.393   5.9225   28.228   6.9380 -0.8356380 9.122066 
1 1 1    1   19   38 o   49.061   2.7505   24.497   2.6741   23.947   3.5335   25.235   4.0911   48.482   3.6442   49.640   4.1207 -1.158607 5.500946 
1 1 1    1   19   39 o   28.072   4.9386   8.5231   2.7381   7.2037   3.5533   10.452   4.2960   25.510   6.8276   30.635   7.1375 -5.124687 9.877242 
1 1 1    1   19   40 o   65.863   2.2334   44.296   2.9159   46.326   3.9301   41.809   4.3491   67.628   2.9057   64.098   3.3925 3.529701 4.466779 
1 1 1    1   19   41 o   67.181   2.2250   45.858   2.9741   46.003   4.0125   45.681   4.4306   67.353   2.9787   67.009   3.3060 0.3435822 4.449987 
1 1 1    1   19   42 o   91.554   1.8581   84.970   3.3862   86.708   4.5986   82.911   5.0047   92.636   2.4821   90.472   2.7659 2.163612 3.716282 
1 1 1    1   19   43 o   68.254   2.3677   47.668   3.2154   50.197   4.4103   44.798   4.6978   70.271   3.1381   66.236   3.5463 4.035698 4.735360 
1 1 1    1   19   44 o   48.820   3.3342   24.662   3.2476   24.525   4.4369   24.819   4.7665   48.731   4.5525   48.909   4.8727 -0.1785278 6.668476 
1 1 1    1   19   45 o   21.265   5.6253   4.1846   3.2440   4.9425   4.3582   3.2431   4.8579   22.082   7.8404   20.447   8.0688 1.635780 11.25063 
1 1 1    1   19   46 o   74.240   2.3792   56.302   3.5237   58.004   4.8621   54.420   5.1138   75.483   3.2207   72.996   3.5028 2.487114 4.758375 
1 1 1    1   19   47 o   26.542   5.3496   7.3870   3.3385   2.4410   4.5774   13.008   4.8799   19.152   7.7313   33.933   7.3959 -14.78049 10.69916 
1 1 1    1   19   48 o   51.744   3.2333   27.715   3.3424   26.352   4.6001   29.240   4.8647   50.403   4.5633   53.085   4.5820 -2.682068 6.466684 
1 1 1    1   19   49 o   71.057   2.7049   50.653   3.7977   43.962   4.9322   60.397   5.9519   65.454   3.7677   76.660   3.8820 -11.20539 5.409740 
1 1 1    1   19   50 o   24.354   6.0635   6.3587   3.7213   7.7065   5.1044   4.8298   5.4366   26.069   8.5176   22.639   8.6321 3.430761 12.12691 
1 1 1    1   19   51 o   59.031   3.6624   36.868   4.3151   37.367   5.9455   36.313   6.2726   59.568   4.9905   58.495   5.3617 1.073563 7.324802 
1 1 1    1   19   52 o   20.630   6.1171   2.7635   4.2773   3.6873   5.8050   1.6661   6.3267   21.232   8.6548   20.027   8.6471 1.205336 12.23428 
1 1 1    1   19   53 o   23.117   6.3740   4.9325   4.4167   7.7222   6.1137   1.8872   6.3875   25.832   9.2746   20.402   8.7459 5.429667 12.74793 
1 1 1    1   19   54 o   48.403   4.9257   26.403   4.7104   28.182   6.3688   24.256   6.9987   50.697   6.2813   46.110   7.5892 4.587265 9.851385 
1 1 1    1   19   55 o   41.079   6.0500   20.444   4.7879   19.451   6.4428   21.668   7.1555   40.158   8.3037   42.000   8.8011 -1.841972 12.10005 
1 1 1    1   19   56 o   33.064   8.2946   15.159   6.9446   11.811   9.4423   19.105   10.250   29.879   11.381   36.248   12.070 -6.368626 16.58927 
1 1 1    1   20    0 o   26.348   5.9426   9.0813   2.7466   8.4747   4.2520   9.5157   3.5981   24.681   9.2607   28.016   7.4497 0.000000 0.000000 
1 1 1    1   20    1 o   27.804   3.5465   8.0903   1.9232   9.0398   2.7460   7.1761   2.6945   29.701   4.6227   25.908   5.3797 3.793640 7.092977 
1 1 1    1   20    2 o   61.298   1.7539   37.841   2.1501   37.679   3.0315   38.005   3.0501   61.166   2.4781   61.429   2.4826 -0.2624893 3.507730 
1 1 1    1   20    3 o   53.238   1.9255   28.530   2.0481   30.181   2.9710   27.036   2.8273   54.703   2.7156   51.772   2.7305 2.930798 3.850996 
1 1 1    1   20    4 o  106.579   1.5544  114.225   3.3131  114.522   4.7205  113.937   4.6510  106.712   2.2118  106.446   2.1847 0.2659378 3.108845 
1 1 1    1   20    5 o   33.871   3.0251   11.716   2.0442   11.746   2.9991   11.690   2.7935   33.887   4.4252   33.855   4.1258 0.3226089E-01 6.050191 
1 1 1    1   20    6 f   50.828   2.1493   26.090   2.1802   26.503   3.2001   25.732   2.9783   51.187   3.1259   50.468   2.9507 0.7190132 4.298555 
1 1 1    1   20    7 o   75.254   1.6828   56.948   2.5296   58.226   3.6874   55.811   3.4766   76.041   2.4246   74.467   2.3344 1.574677 3.365673 
1 1 1    1   20    8 o   36.529   3.0089   13.775   2.1729   12.318   3.2087   15.009   2.9529   34.655   4.6295   38.403   3.8446 -3.747910 6.017768 
1 1 1    1   20    9 o   33.277   3.2775   11.200   2.1608   13.604   3.2610   9.3186   2.8851   36.445   4.4740   30.110   4.7909 6.334131 6.555061 
1 1 1    1   20   10 o   51.324   2.2478   26.653   2.2888   26.791   3.4660   26.546   3.0478   51.402   3.3714   51.245   2.9737 0.1568794 4.495508 
1 1 1    1   20   11 o   54.771   2.1460   30.215   2.3426   31.850   3.4926   28.878   3.1584   56.096   3.1130   53.447   2.9547 2.649593 4.291981 
1 1 1    1   20   12 o   36.031   3.1624   13.351   2.2665   12.897   3.3496   13.734   3.0781   35.412   4.7295   36.651   4.1992 -1.239143 6.324715 
1 1 1    1   20   13 o   41.859   2.8070   17.917   2.3370   17.490   3.4677   18.272   3.1633   41.353   4.1928   42.366   3.7333 -1.012390 5.614005 
1 1 1    1   20   14 o   44.427   2.0784   19.183   1.5952   18.458   1.8247   21.530   3.2854   42.836   2.1298   46.018   3.5697 -3.181927 4.156752 
1 1 1    1   20   15 o   31.100   3.2882   10.884   1.6246   11.608   1.8713   8.6709   3.2732   33.901   2.7600   28.300   5.9692 5.601034 6.576383 
1 1 1    1   20   16 o   24.826   3.8945   5.8594   1.7329   4.7894   2.0230   8.8082   3.3584   21.155   4.8778   28.497   6.0726 -7.342234 7.789093 
1 1 1    1   20   17 o   80.918   1.5405   66.198   2.3150   66.746   2.8029   65.022   4.1065   81.541   1.7187   80.295   2.5571 1.246513 3.081038 
1 1 1    1   20   18 f   49.082   2.2009   24.179   1.9853   23.854   2.3714   24.940   3.6297   48.653   2.4370   49.511   3.6656 -0.8570976 4.401798 
1 1 1    1   20   19 o   46.117   2.1361   20.298   1.6012   19.479   1.7845   23.676   3.6266   44.018   2.0270   48.216   3.7608 -4.198120 4.272271 
1 1 1    1   20   20 o   31.366   3.0099   8.6221   1.6444   7.3375   1.8577   13.273   3.5345   26.875   3.4562   35.856   4.9287 -8.981483 6.019773 
1 1 1    1   20   21 o   57.229   1.9637   33.696   2.0346   34.560   2.4284   31.661   3.7265   58.615   2.0715   55.842   3.3367 2.773163 3.927400 
1 1 1    1   20   22 o   37.626   3.2834   17.544   1.8082   19.906   2.0824   10.301   3.6460   44.443   2.3427   30.809   6.1347 13.63331 6.566813 
1 1 1    1   20   23 o   16.011   4.4672   1.7318   1.9428   1.7444   2.2792   1.6985   3.7154   14.827   5.6078   17.194   6.9553 -2.367829 8.934446 
1 1 1    1   20   24 o   12.286   3.7628  -2.5049   1.8614  -5.3364   2.3679   2.0748   3.0115   8.0121   3.9663   16.560   6.3955 -8.547618 7.525529 
1 1 1    1   20   25 o   24.360   4.0651   6.4716   1.9112   6.5789   2.4347   6.2992   3.0850   24.760   5.0912   23.960   6.3388 0.8004780 8.130187 
1 1 1    1   20   26 o   23.228   4.0182   6.1464   1.9684   8.0515   2.5252   3.1958   3.1425   27.966   4.5147   18.489   6.6483 9.477652 8.036310 
1 1 1    1   20   27 o   54.056   1.9963   29.572   2.0906   29.650   2.6491   29.443   3.4036   54.225   2.4427   53.887   3.1582 0.3390045 3.992594 
1 1 1    1   20   28 f  100.584   1.3981  101.340   2.7358  100.117   3.4765  103.330   4.4338   99.850   1.7409  101.317   2.1881 -1.467209 2.796137 
1 1 1    1   20   29 o   18.939   4.6288   3.5720   2.1166   4.0018   2.6774   2.8558   3.4563   19.506   6.1523   18.372   6.9176 1.134211 9.257648 
1 1 1    1   20   30 o   33.810   3.3041   11.532   2.1702   10.745   2.7227   12.905   3.5938   32.362   4.2066   35.258   5.0964 -2.895889 6.608244 
1 1 1    1   20   31 o   51.692   2.2857   26.725   2.3209   25.061   2.9753   29.312   3.7093   49.726   2.9917   53.658   3.4564 -3.932407 4.571301 
1 1 1    1   20   32 o  105.916   1.4840  113.211   3.0895  114.442   4.0270  111.449   4.8169  106.686   1.8873  105.146   2.2906 1.539734 2.967925 
1 1 1    1   20   33 o   67.144   1.9445   44.916   2.5715   41.819   3.3141   49.603   4.0766   64.329   2.5759   69.959   2.9136 -5.629997 3.888951 
1 1 1    1   20   34 o   53.305   2.6594   29.742   2.7679   34.293   3.7480   24.281   4.1052   58.056   3.2279   48.554   4.2274 9.501289 5.318886 
1 1 1    1   20   35 o   76.866   2.0085   59.802   3.0762   58.822   4.1599   60.985   4.5697   76.213   2.7291   77.520   2.9475 -1.307289 4.016922 
1 1 1    1   20   36 o   69.404   2.2266   48.635   3.0721   46.281   4.0875   51.691   4.6572   67.529   3.0265   71.280   3.2668 -3.751259 4.453292 
1 1 1    1   20   37 o   24.552   5.3536   6.6273   2.9074   5.6413   4.0596   7.6655   4.1659   22.953   7.5960   26.151   7.5462 -3.198925 10.70720 
1 1 1    1   20   38 o   23.442   5.4656   5.9017   3.0219   7.2627   4.2274   4.4794   4.3215   25.464   7.6716   21.420   7.7870 4.044111 10.93119 
1 1 1    1   20   39 o   63.614   2.5546   41.238   3.2438   39.033   4.4228   43.805   4.7720   61.794   3.5786   65.435   3.6464 -3.641197 5.109103 
1 1 1    1   20   40 o   34.980   4.6272   13.407   3.1482   14.010   4.2619   12.682   4.6704   36.358   5.8610   33.602   7.1619 2.756683 9.254456 
1 1 1    1   20   41 o   29.679   5.2573   10.154   3.1556   12.107   4.3171   7.9141   4.6242   32.984   6.7769   26.374   8.0392 6.609713 10.51456 
1 1 1    1   20   42 o   23.851   5.5671   6.2699   3.0825   6.0511   4.2893   6.5036   4.4330   23.494   7.8079   24.209   7.9376 -0.7151508 11.13414 
1 1 1    1   20   43 o   60.950   2.6554   38.079   3.2354   37.329   4.4921   38.888   4.6637   60.340   3.7224   61.560   3.7879 -1.220814 5.310785 
1 1 1    1   20   44 o   19.202   5.3247   1.8128   3.3103   5.8046   4.6179  -2.4065   4.7477   23.264   8.0890   15.139   6.9264 8.124594 10.64930 
1 1 1    1   20   45 o   38.850   4.9446   16.766   3.7250   13.499   5.0370   20.709   5.5339   34.097   7.5847   43.603   6.3458 -9.506226 9.889261 
1 1 1    1   20   46 o   17.373   5.4255  -0.2945   3.7853   1.7190   5.0250  -2.9360   5.7555   18.566   7.8499   16.181   7.4917 2.384729 10.85109 
1 1 1    1   20   47 o   21.716   6.0059   4.3761   3.8157   5.4342   5.1384   3.0754   5.6970   22.737   8.4595   20.695   8.5277 2.042246 12.01188 
1 1 1    1   20   48 o   23.811   6.2092   6.2062   3.8819   5.9815   5.1880   6.4920   5.8514   23.363   8.5282   24.259   9.0270 -0.8950481 12.41842 
1 1 1    1   20   49 o   31.436   6.0092   12.224   3.8667   12.811   5.1477   11.462   5.8577   32.644   7.9479   30.229   9.0151 2.414875 12.01839 
1 1 1    1   20   50 o   48.317   5.4057   27.257   4.5769   27.656   5.4862   26.345   8.3012   50.700   5.4105   45.935   9.3603 4.764095 10.81147 
1 1 1    1   21    0 o   79.252   2.1031   63.097   3.3097   59.436   4.4422   67.664   4.9620   76.693   2.9052   81.811   3.0418 0.000000 0.000000 
1 1 1    1   21    1 o   42.366   2.1757   18.194   1.8360   20.443   2.6394   16.086   2.5557   44.928   2.9374   39.805   3.2103 5.122868 4.351408 
1 1 1    1   21    2 o   33.995   2.6801   11.817   1.8198   11.347   2.6034   12.265   2.5448   33.311   3.9076   34.678   3.6691 -1.366920 5.360201 
1 1 1    1   21    3 o   17.598   4.2762   3.0130   1.8448   2.1849   2.6504   3.7911   2.5693   16.185   6.0649   19.010   6.0301 -2.825575 8.552449 
1 1 1    1   21    4 o   37.933   2.5582   14.672   1.9374   15.795   2.7585   13.579   2.7216   39.388   3.5017   36.478   3.7305 2.910671 5.116496 
1 1 1    1   21    5 o   45.029   2.1999   20.580   1.9774   19.046   2.7855   22.139   2.8077   43.315   3.2154   46.744   3.0032 -3.429298 4.399772 
1 1 1    1   21    6 o   20.089   4.2819   4.1221   1.9710   6.2256   2.8401   2.1675   2.7377   23.883   5.9586   16.294   6.1510 7.588797 8.563901 
1 1 1    1   21    7 o   63.926   1.7683   41.238   2.2603   41.088   3.2277   41.382   3.1664   63.805   2.5293   64.046   2.4719 -0.2407951 3.536667 
1 1 1    1   21    8 o   38.142   2.7931   15.014   2.1084   12.956   3.0427   16.915   2.9243   35.531   4.2818   40.753   3.5879 -5.222313 5.586274 
1 1 1    1   21    9 o   79.531   1.6365   63.487   2.5970   67.304   3.8364   60.258   3.5283   81.720   2.3473   77.341   2.2810 4.379028 3.273025 
1 1 1    1   21   10 o   56.624   2.0203   32.538   2.2776   31.073   3.3370   33.815   3.1164   55.391   3.0122   57.857   2.6932 -2.465664 4.040633 
1 1 1    1   21   11 o   61.032   1.9561   37.384   2.3713   39.800   3.6116   35.553   3.1438   62.727   2.8788   59.337   2.6491 3.389721 3.912210 
1 1 1    1   21   12 o   40.554   3.6120   16.565   2.5965   18.090   5.0915   16.029   3.0185   41.467   6.1392   39.642   3.8072 1.825043 7.223903 
1 1 1    1   21   13 o   83.780   2.2021   68.884   3.2750   76.072   6.4441   66.381   3.8026   86.393   3.7295   81.167   2.3425 5.225838 4.404150 
1 1 1    1   21   14 o   61.908   2.8217   40.000   2.9763   37.549   5.9716   40.810   3.4330   60.255   4.9553   63.561   2.7006 -3.305885 5.643413 
1 1 1    1   21   15 f   21.830   5.3247   4.7504   2.3977   3.8209   5.8515   4.9379   2.6284   22.304   8.8385   21.356   5.9407 0.9476013 10.64950 
1 1 1    1   21   16 o   97.305   2.2630   95.779   3.9218   96.758   7.5138   95.413   4.5978   97.323   3.8602   97.288   2.3630 0.3554535E-01 4.526029 
1 1 1    1   21   17 o   57.685   1.6138   32.930   1.8373   30.064   2.3759   37.192   2.8975   54.640   2.1742   60.730   2.3856 -6.090134 3.227692 
1 1 1    1   21   18 o   34.604   2.9530   11.044   1.9374   8.0414   2.3491   17.431   3.4260   27.989   4.1964   41.219   4.1559 -13.22943 5.906031 
1 1 1    1   21   19 o  123.645   1.4264  153.741   3.5262  148.533   4.9265  159.212   5.0494  121.495   2.0274  125.794   2.0070 -4.299385 2.852833 
1 1 1    1   21   20 o   60.616   1.7675   36.809   2.1135   29.055   2.8624   46.105   3.1340   53.609   2.6696   67.622   2.3172 -14.01287 3.535057 
1 1 1    1   21   21 o   49.866   2.1225   25.367   2.0939   21.052   2.9508   29.744   2.9717   45.511   3.2419   54.221   2.7404 -8.709824 4.244948 
1 1 1    1   21   22 o  122.551   1.4249  150.613   3.4853  142.420   4.7487  160.180   5.1314  118.959   1.9959  126.143   2.0340 -7.183754 2.849705 
1 1 1    1   21   23 o   42.892   2.2016   18.288   1.8181   17.267   2.2548   20.185   3.0738   41.297   2.7300   44.487   3.4547 -3.189114 4.403161 
1 1 1    1   21   24 o   44.170   2.3168   20.031   1.9347   20.390   2.3896   19.348   3.2963   44.885   2.6620   43.455   3.7927 1.429230 4.633634 
1 1 1    1   21   25 o   59.974   2.0929   36.799   2.4879   41.251   3.4595   32.031   3.5805   63.832   2.7098   56.116   3.1903 7.716347 4.185784 
1 1 1    1   21   26 o   71.377   1.7781   51.132   2.5117   49.252   3.2956   53.737   3.8798   69.865   2.3585   72.888   2.6615 -3.022552 3.556134 
1 1 1    1   21   27 o   81.420   1.8129   67.058   2.9384   67.843   3.9824   66.121   4.3533   81.986   2.4287   80.854   2.6921 1.132225 3.625731 
1 1 1    1   21   28 o   30.740   4.1430   9.2293   2.4634   4.4997   3.0965   17.382   4.0656   20.589   6.6290   40.891   4.9713 -20.30167 8.285960 
1 1 1    1   21   29 o   43.657   3.1788   19.144   2.7356   16.174   3.5337   23.587   4.3215   39.561   4.4662   47.754   4.5247 -8.193336 6.357653 
1 1 1    1   21   30 o   16.263   4.9005   0.5400   2.7682   0.1696   3.6177   1.0631   4.2997   15.217   6.5542   17.309   7.2870 -2.091231 9.800954 
1 1 1    1   21   31 o   56.929   2.6479   32.746   2.9863   30.066   3.9101   36.498   4.6263   54.222   3.6056   59.636   3.8787 -5.414921 5.295756 
1 1 1    1   21   32 o   49.183   3.2739   25.473   3.1627   29.731   4.3761   20.816   4.5761   53.755   4.0704   44.612   5.1288 9.142906 6.547749 
1 1 1    1   21   33 o   45.273   3.7875   21.527   3.4171   21.829   5.0631   21.274   4.6309   45.476   5.5667   45.071   5.1374 0.4051399 7.575046 
1 1 1    1   21   34 o   36.937   4.9569   15.365   3.5375   12.797   5.2334   17.525   4.8003   33.297   7.9559   40.577   5.9151 -7.280128 9.913800 
1 1 1    1   21   35 o   20.768   5.7053   2.0196   3.6567   7.5418   5.6549  -1.9489   4.7938   25.986   8.9593   15.550   7.0664 10.43525 11.41067 
1 1 1    1   21   36 o   87.335   2.3664   77.822   4.1292   78.307   5.9834   77.380   5.7058   87.558   3.4168   87.113   3.2749 0.4453735 4.732840 
1 1 1    1   21   37 o   21.835   6.1591   4.0029   4.0630   3.1714   6.0569   4.6833   5.4785   21.356   8.7953   22.315   8.6245 -0.9586124 12.31820 
1 1 1    1   21   38 o   42.001   5.0631   19.931   4.1224   23.580   6.0217   16.713   5.6554   46.251   6.5098   37.752   7.7565 8.499207 10.12624 
1 1 1    1   21   39 o   30.677   5.1584   11.011   4.0880  -0.6626   6.0910   20.579   5.5144   18.092   8.1128   43.261   6.3733 -25.16938 10.31684 
1 1 1    1   21   40 o   63.603   3.4341   42.946   4.3122   40.434   6.5144   44.906   5.7532   61.634   5.2847   65.573   4.3869 -3.938919 6.868247 
1 1 1    1   21   41 o   21.931   6.1050   4.3599   4.0360   2.0168   6.0285   6.2631   5.4333   20.050   8.5425   23.812   8.7240 -3.761309 12.20995 
1 1 1    1   21   42 o   33.933   5.5531   14.590   3.9950   7.2938   6.0734   20.155   5.3041   25.046   9.2190   42.820   6.1934 -17.77386 11.10623 
1 1 1    1   21   43 o   59.361   3.5700   37.157   4.1772   46.697   6.2350   29.388   5.6267   66.453   4.6913   52.270   5.3824 14.18294 7.139915 
1 1 1    1   21   44 o   47.760   6.2093   27.941   5.6904   20.593   8.0743   35.193   8.0209   39.767   10.123   55.754   7.1932 -15.98709 12.41862 
1 1 1    1   22    0 o  103.246   4.8050  109.303   9.8760  109.303   9.8760  109.303   9.8760  103.246   4.8050  103.246   4.8050 -0.000000 0.000000 
1 1 1    1   22    1 o   83.380   5.8751   81.556   7.3609   5.7334   9.3955  202.057   11.845   26.665   10.963  140.095   4.2273 -113.4302 11.75011 
1 1 1    1   22    2 o  133.960   3.0306  181.118   8.0023  207.129   12.692  163.955   10.310  141.596   4.4818  126.324   4.0807 15.27218 6.061199 
1 1 1    1   22    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   22    4 o  143.476   3.1604  192.612   8.4427  270.522   15.875  161.886   9.9694  161.320   4.9203  125.631   3.9677 35.68900 6.320808 
1 1 1    1   22    5 o   97.670   4.5102  114.980   7.4315   53.043   11.244  163.021   9.9027   69.226   8.1212  126.114   3.9261 -56.88842 9.020410 
1 1 1    1   22    6 o  160.839   3.2410  205.101   8.7723  403.381   20.406  160.151   9.7158  196.634   5.1888  125.043   3.8850 71.59068 6.482049 
1 1 1    1   22    7 o  164.502   3.3265  269.994   10.499  316.366   18.070  246.366   12.899  174.170   5.1876  154.834   4.1654 19.33620 6.652918 
1 1 1    1   22    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   22    9 o  135.777   3.4433  186.568   8.5871  203.325   15.875  179.636   10.210  139.066   5.7077  132.487   3.8531 6.578918 6.886520 
1 1 1    1   22   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   22   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   22   12 o  112.027   3.7007   87.976   6.7931  243.163   15.895   53.297   7.5139  152.628   5.2071   71.425   5.2600 81.20273 7.401431 
1 1 1    1   22   13 o   39.710   9.6561   0.0000   0.0000  ?   ?    18.793   7.6056  ?   ?    39.710   9.6561      ?      ? 
1 1 1    1   22   14 o  152.178   2.8731  208.606   6.9006  289.407   16.816  192.244   7.5670  166.577   5.0475  137.778   2.7461 28.79845 5.746141 
1 1 1    1   22   15 o  119.201   3.4621  143.167   8.1180  178.836   12.939  120.011   10.425  131.008   4.9382  107.394   4.8538 23.61440 6.924242 
1 1 1    1   22   16 o  101.831   4.3401   99.588   7.8625  191.648   13.326   50.426   9.7382  135.617   4.9131   68.044   7.1559 67.57365 8.680125 
1 1 1    1   22   17 o   70.448   5.6950   48.400   6.8369   97.892   11.931   24.205   8.3424   95.751   6.2303   45.145   9.5350 50.60674 11.39007 
1 1 1    1   22   18 o   98.084   3.2137   83.598   5.6260  139.799   11.658   66.535   6.4235  115.707   5.0376   80.460   3.9917 35.24701 6.427378 
1 1 1    1   22   19 o   73.627   4.1410   60.156   4.8021   52.610   10.410   62.196   5.4123   69.202   7.5213   78.051   3.4672 -8.849495 8.282013 
1 1 1    1   22   20 o   52.176   4.3038   0.0000   0.0000  ?   ?    28.111   4.4911  ?   ?    52.176   4.3038      ?      ? 
1 1 1    1   22   21 f   28.537   8.6785   0.0000   0.0000  ?   ?    9.4750   5.3930  ?   ?    28.537   8.6785      ?      ? 
1 1 1    1   22   22 o   28.651   8.7187   0.0000   0.0000  ?   ?    9.5878   5.4419  ?   ?    28.651   8.7187      ?      ? 
1 1 1    1   22   23 o   32.963   8.5172   0.0000   0.0000  ?   ?    12.750   5.6537  ?   ?    32.963   8.5172      ?      ? 
1 1 1    1   22   24 o   58.993   4.9046   0.0000   0.0000  ?   ?    36.327   5.7868  ?   ?    58.993   4.9046      ?      ? 
1 1 1    1   22   25 o   83.035   2.4362   67.874   3.8859   61.841   4.7798   79.636   6.6735   77.975   3.0650   88.096   3.7876 -10.12102 4.872396 
1 1 1    1   22   26 o   38.199   5.2576   15.503   4.0125   6.5432   5.1850   28.879   6.3354   24.468   8.5652   51.931   6.0998 -27.46328 10.51521 
1 1 1    1   22   27 o   57.440   3.8940   34.582   4.3840   26.194   5.8623   45.226   6.6035   49.370   5.9371   65.510   5.0401 -16.14020 7.787928 
1 1 1    1   22   28 o   44.169   5.2418   22.371   4.4926   23.804   6.1672   20.750   6.5578   46.404   6.6451   41.934   8.1085 4.469936 10.48361 
1 1 1    1   22   29 o   16.080   5.3637  -4.8889   4.4939  -6.3862   6.2707  -3.3079   6.4435   15.202   7.2788   16.958   7.8803 -1.755279 10.72750 
1 1 1    1   22   30 f   59.138   3.9948   37.973   4.6688   42.665   6.4599   32.842   6.7553   63.389   5.0954   54.887   6.1538 8.501785 7.989541 
1 1 1    1   22   31 o   38.637   6.5684   17.472   5.2290   28.367   8.2011   10.009   6.7876   48.742   8.7285   28.533   9.8178 20.20971 13.13681 
1 1 1    1   22   32 o   71.848   4.0429   55.853   5.6546   54.612   9.0018   56.663   7.2674   70.547   6.3800   73.148   4.9676 -2.601044 8.085894 
1 1 1    1   22   33 f   46.733   7.1538   0.0000   0.0000  ?   ?    24.689   6.6864  ?   ?    46.733   7.1538      ?      ? 
1 1 1    1   22   34 o   16.116   7.6291   0.0000   0.0000  ?   ?   -5.2389   6.5893  ?   ?    16.116   7.6291      ?      ? 
1 1 1    1   22   35 o   22.534   9.2625   0.0000   0.0000  ?   ?    4.4141   6.7047  ?   ?    22.534   9.2625      ?      ? 
1 1 1    1   22   36 o   36.693   10.769   0.0000   0.0000  ?   ?    18.184   8.4146  ?   ?    36.693   10.769      ?      ? 
1 1 1    1   23    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    1   23   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0    0 o  100.464   1.7859  101.097   3.5768  100.628   4.9066  101.629   5.2249  100.221   2.4512  100.708   2.5979 0.000000 0.000000 
1 1 1    2    0    1 o  158.939   1.7795  252.711   5.6500  249.389   7.8345  256.311   8.1559  157.852   2.4830  160.026   2.5498 0.000000 0.000000 
1 1 1    2    0    2 o  372.124   4.0514  1386.19   30.129  1367.00   42.042  1406.45   43.200  369.478   5.6924  374.770   5.7666 -0.000000 0.000000 
1 1 1    2    0    3 o  350.931   3.8227  1233.08   26.815  1227.86   37.746  1238.40   38.102  350.182   5.3923  351.680   5.4200 0.000000 0.000000 
1 1 1    2    0    4 o   78.140   1.1833   60.875   1.8297   59.275   2.4116   63.045   2.8086   76.941   1.5686   79.339   1.7720 0.000000 0.000000 
1 1 1    2    0    5 o  155.332   1.7585  241.501   5.4597  238.580   7.7148  244.431   7.7276  154.390   2.5000  156.275   2.4738 -0.000000 0.000000 
1 1 1    2    0    6 o  188.146   2.0926  354.317   7.8698  353.395   11.161  355.228   11.099  187.902   2.9715  188.390   2.9472 -0.000000 0.000000 
1 1 1    2    0    7 o  274.346   3.0034  753.461   16.470  751.252   23.279  755.676   23.307  273.943   4.2511  274.749   4.2437 -0.000000 0.000000 
1 1 1    2    0    8 o  642.471   6.9925  4138.28   89.800  4155.15  127.533  4121.69  126.467  643.768   9.9105  641.175   9.8674 -0.000000 0.000000 
1 1 1    2    0    9 o  140.967   1.6458  198.926   4.6364  200.423   6.5090  197.384   6.6059  141.508   2.3012  140.427   2.3536 0.000000 0.000000 
1 1 1    2    0   10 o  270.450   2.9686  731.982   16.045  742.986   22.978  721.511   22.415  272.433   4.2194  268.467   4.1769 0.000000 0.000000 
1 1 1    2    0   11 o  193.560   3.0585  375.352   11.827  377.223   16.736  373.486   16.716  194.044   4.3171  193.077   4.3336 0.000000 0.000000 
1 1 1    2    0   12 o  322.543   3.5317  1041.56   22.769  1037.31   32.008  1045.90   32.397  321.879   4.9747  323.207   5.0145 0.000000 0.000000 
1 1 1    2    0   13 o  276.654   3.0396  766.221   16.809  765.305   23.800  767.133   23.743  276.488   4.3063  276.819   4.2909 -0.000000 0.000000 
1 1 1    2    0   14 o  251.588   2.7768  633.623   13.964  628.725   19.679  638.590   19.819  250.608   3.9284  252.568   3.9255 -0.000000 0.000000 
1 1 1    2    0   15 o  113.894   1.5581  129.979   3.5386  131.490   4.8647  128.281   5.1567  114.603   2.1240  113.185   2.2801 0.000000 0.000000 
1 1 1    2    0   16 f   54.679   2.1391   31.289   2.2321   36.034   2.9430   24.863   3.4247   59.871   2.4669   49.487   3.4953 0.000000 0.000000 
1 1 1    2    0   17 o  513.976   5.6061  2649.40   57.596  2662.33   81.809  2636.69   81.102  515.217   7.9435  512.734   7.9130 0.000000 0.000000 
1 1 1    2    0   18 o  241.936   2.6950  586.013   13.032  593.998   18.579  578.279   18.285  243.559   3.8161  240.312   3.8066 0.000000 0.000000 
1 1 1    2    0   19 o  135.611   1.7504  184.188   4.7345  184.962   6.5007  183.312   6.9091  135.921   2.3930  135.302   2.5553 0.000000 0.000000 
1 1 1    2    0   20 o  158.300   2.3802  245.507   6.8314  264.183   12.906  238.237   8.0520  162.338   3.9802  154.261   2.6115 -0.000000 0.000000 
1 1 1    2    0   21 o   99.310   1.7222   99.190   3.3736  101.268   4.4608   96.413   5.1564  100.549   2.2206   98.071   2.6331 0.000000 0.000000 
1 1 1    2    0   22 o   63.014   2.1422   39.297   2.6255   43.184   4.2641   36.924   3.3320   65.458   3.2745   60.569   2.7629 -0.000000 0.000000 
1 1 1    2    0   23 o  108.907   1.7039  118.735   3.6928  119.553   5.4774  118.053   4.9999  109.243   2.5099  108.570   2.3049 -0.000000 0.000000 
1 1 1    2    0   24 o   84.806   1.8475   72.418   3.1004   69.818   4.6519   74.496   4.1587   83.408   2.7955   86.203   2.4164 -0.000000 0.000000 
1 1 1    2    0   25 o  375.251   4.1130  1410.16   30.851  1403.62   43.495  1416.78   43.766  374.376   5.8121  376.127   5.8211 -0.000000 0.000000 
1 1 1    2    0   26 o  245.590   2.7650  603.761   13.573  597.433   19.157  610.140   19.234  244.296   3.9231  246.884   3.8976 -0.000000 0.000000 
1 1 1    2    0   27 o  386.556   4.2375  1496.16   32.742  1497.78   46.476  1494.56   46.136  386.762   6.0115  386.350   5.9739 -0.000000 0.000000 
1 1 1    2    0   28 o  921.072   10.036  8514.38  184.772  8572.09  263.089  8458.21  259.562  924.142   14.242  918.002   14.145 -0.000000 0.000000 
1 1 1    2    0   29 o   85.269   2.1194   71.963   3.5501   67.491   4.5797   78.697   5.6196   82.005   2.7995   88.533   3.1827 0.000000 0.000000 
1 1 1    2    0   30 o  207.561   2.4181  431.208   10.027  432.369   14.421  430.121   13.951  207.828   3.4715  207.293   3.3670 -0.000000 0.000000 
1 1 1    2    0   31 o  306.903   3.4027  942.368   20.862  927.494   28.920  958.505   30.123  304.382   4.7533  309.424   4.8703 0.000000 0.000000 
1 1 1    2    0   32 o  605.553   6.6022  3672.87   79.882  3736.78  115.021  3613.33  111.025  610.630   9.4233  600.476   9.2497 -0.000000 0.000000 
1 1 1    2    0   33 o  141.278   2.9374  200.652   8.1926  203.526   10.857  196.853   12.485  142.491   3.8157  140.066   4.4669 0.000000 0.000000 
1 1 1    2    0   34 o  325.673   3.6057  1061.38   23.460  1078.63   33.846  1045.43   32.546  328.216   5.1590  323.131   5.0388 -0.000000 0.000000 
1 1 1    2    0   35 o   60.678   3.1267   38.384   3.4819   34.722   6.0150   40.230   4.2701   58.210   5.2472   63.146   3.4020 -0.000000 0.000000 
1 1 1    2    0   36 o  348.454   3.8518  1214.87   26.807  1238.92   38.843  1193.00   37.042  351.740   5.5247  345.168   5.3688 -0.000000 0.000000 
1 1 1    2    0   37 o  107.169   2.1619  113.723   4.4458  120.266   7.4838  110.154   5.5268  109.492   3.4249  104.847   2.6394 -0.000000 0.000000 
1 1 1    2    0   38 o  171.372   3.0476  294.465   10.415  292.677   15.121  296.080   14.367  170.865   4.4314  171.880   4.1848 -0.000000 0.000000 
1 1 1    2    0   39 o   47.654   4.1104   23.210   3.6284   25.348   6.2925   22.145   4.4410   49.024   6.6046   46.283   4.8949 -0.000000 0.000000 
1 1 1    2    0   40 f  388.810   4.2989  1514.35   33.408  1518.30   47.593  1510.52   46.907  389.306   6.1159  388.314   6.0431 -0.000000 0.000000 
1 1 1    2    0   41 o  255.293   2.9512  651.611   15.019  665.687   22.169  639.669   20.419  257.829   4.3018  252.757   4.0415 -0.000000 0.000000 
1 1 1    2    0   42 o  323.586   3.6327  1048.48   23.482  1057.83   33.875  1039.83   32.580  324.967   5.2150  322.205   5.0586 -0.000000 0.000000 
1 1 1    2    0   43 o  313.682   3.5362  985.736   22.168  989.533   31.104  981.816   31.603  314.302   4.9509  313.062   5.0504 0.000000 0.000000 
1 1 1    2    0   44 o  251.731   3.5909  641.356   17.003  653.927   20.904  616.783   29.228  255.522   4.0928  247.940   5.9015 0.000000 0.000000 
1 1 1    2    0   45 o  337.112   4.6588  1132.81   29.238  1161.76   52.116  1119.52   35.320  340.022   7.6723  334.202   5.2872 -0.000000 0.000000 
1 1 1    2    0   46 o   36.389   6.4290   15.632   4.0255   16.444   5.4409   14.650   5.9836   38.188   8.1048   34.591   9.9820 0.000000 0.000000 
1 1 1    2    0   47 o  611.530   6.7131  3758.53   81.983  3663.47  112.991  3864.21  119.135  603.420   9.3676  619.641   9.6184 -0.000000 0.000000 
1 1 1    2    0   48 f   57.068   3.7224   33.067   4.1472   30.622   5.4595   36.404   6.3768   54.592   5.0824   59.544   5.4400 0.000000 0.000000 
1 1 1    2    0   49 f  434.221   4.7932  1893.22   41.603  1897.06   58.979  1889.43   58.693  434.656   6.7882  433.785   6.7690 -0.000000 0.000000 
1 1 1    2    0   50 o   94.945   2.4190   88.599   4.5046  101.332   7.2051   80.428   5.7716  100.420   3.5976   89.470   3.2347 -0.000000 0.000000 
1 1 1    2    0   51 o  131.564   2.1443  173.443   5.6320  172.084   7.8113  174.916   8.1278  131.031   2.9841  132.097   3.0802 0.000000 0.000000 
1 1 1    2    0   52 o  207.337   2.5074  429.648   10.376  450.805   15.181  411.099   14.215  212.115   3.5806  202.558   3.5111 0.000000 0.000000 
1 1 1    2    0   53 o  218.223   3.1901  470.303   12.902  497.470   23.355  458.371   15.478  222.572   5.2532  213.875   3.6209 -0.000000 0.000000 
1 1 1    2    0   54 o   41.399   5.2431   19.228   3.6786   20.388   4.6362   17.257   6.0438   44.131   5.3856   38.667   8.9977 0.000000 0.000000 
1 1 1    2    0   55 o  203.674   2.9505  419.577   11.596  402.180   18.838  430.190   14.714  200.159   4.7115  207.190   3.5531 0.000000 0.000000 
1 1 1    2    0   56 o  100.285   2.1903  101.229   4.3624  104.012   5.9336   97.955   6.4357  101.815   2.9192   98.755   3.2662 0.000000 0.000000 
1 1 1    2    0   57 o   99.886   2.6806  101.585   4.8240   97.492   8.9084  103.283   5.7381   98.308   4.5518  101.463   2.8326 -0.000000 0.000000 
1 1 1    2    0   58 o   17.548   6.8662   4.2864   3.5607   5.4765   4.7585   2.7721   5.3676   19.174   9.8487   15.922   9.5699 0.000000 0.000000 
1 1 1    2    0   59 o   64.609   3.4401   42.955   4.2824   44.446   5.5385   40.738   6.7530   66.196   4.2186   63.021   5.4351 -0.000000 0.000000 
1 1 1    2    0   60 o  222.356   2.6097  495.604   11.597  487.163   16.312  504.233   16.492  220.438   3.7022  224.273   3.6790 -0.000000 0.000000 
1 1 1    2    0   61 o  193.576   2.3678  375.521   9.1562  373.212   12.732  377.993   13.177  192.966   3.3012  194.186   3.3952 0.000000 0.000000 
1 1 1    2    0   62 o   19.797   7.0905   5.3373   3.6002   8.3858   5.5008   3.0531   4.7616   23.887   10.789   15.707   9.2035 -0.000000 0.000000 
1 1 1    2    0   63 o  252.962   2.9016  641.869   14.670  639.825   20.594  643.974   20.902  252.557   4.0795  253.367   4.1272 0.000000 0.000000 
1 1 1    2    0   64 o   58.433   3.2693   34.804   3.7686   36.701   5.5069   33.134   5.1684   59.947   4.6482   56.919   4.5987 -0.000000 0.000000 
1 1 1    2    0   65 o  128.816   2.0733  166.443   5.3278  166.588   7.3448  166.281   7.7401  128.886   2.8524  128.746   3.0096 0.000000 0.000000 
1 1 1    2    0   66 o   83.568   3.0955   65.608   4.5734   60.293   5.2703   81.811   9.2020   77.341   3.4216   89.795   5.1595 0.000000 0.000000 
1 1 1    2    0   67 o   39.296   5.3915   17.635   3.6731   14.418   5.4275   20.354   4.9894   34.751   9.0559   43.842   5.8538 -0.000000 0.000000 
1 1 1    2    0   68 o   33.263   6.5013   13.531   3.7550   15.621   5.3614   11.519   5.2606   36.797   8.3722   29.728   9.9484 -0.000000 0.000000 
1 1 1    2    0   69 o  109.364   2.2506  119.466   4.8660  125.347   7.4904  115.171   6.4006  111.653   3.3610  107.075   2.9940 -0.000000 0.000000 
1 1 1    2    0   70 o  179.073   2.3143  321.753   8.2787  318.481   11.513  325.257   11.912  178.138   3.2340  180.009   3.3114 0.000000 0.000000 
1 1 1    2    0   71 o   60.133   3.3679   37.056   3.9870   37.288   5.8908   36.859   5.4160   60.249   4.9537   60.017   4.5643 -0.000000 0.000000 
1 1 1    2    0   72 o   16.587   6.9259   3.0320   3.9681   0.8839   5.4915   5.3790   5.7401   14.074   9.0031   19.101   10.527 0.000000 0.000000 
1 1 1    2    0   73 o  129.979   2.2226  169.739   5.7605  171.251   8.4095  168.402   7.9070  130.507   3.2262  129.451   3.0578 -0.000000 0.000000 
1 1 1    2    0   74 o  133.716   2.2677  178.988   6.0293  171.344   8.0842  188.569   9.0509  130.535   3.1005  136.898   3.3100 0.000000 0.000000 
1 1 1    2    0   75 o   88.498   2.6994   79.284   4.7561   76.112   6.7081   82.490   6.7443   86.689   3.8859   90.307   3.7481 -0.000000 0.000000 
1 1 1    2    0   76 o   22.272   7.8956   7.7380   4.3764   5.9727   6.2753   9.4097   6.1066   19.813   10.971   24.732   11.358 -0.000000 0.000000 
1 1 1    2    0   77 f   76.778   3.0986   60.122   4.7211   60.703   6.8402   59.593   6.5243   77.105   4.4669   76.450   4.2954 -0.000000 0.000000 
1 1 1    2    0   78 o   19.333   7.6649   5.4877   4.5503   3.2231   6.6610   7.4691   6.2307   16.996   10.425   21.671   11.239 -0.000000 0.000000 
1 1 1    2    0   79 o   17.869   7.3651   3.6765   4.5763   7.4636   6.5169  -0.0075   6.4277   21.570   11.409   14.168   9.3177 0.000000 0.000000 
1 1 1    2    0   80 o   13.662   6.4039  -1.0559   4.5524  -4.1234   6.6337   1.6746   6.2588   12.046   8.3682   15.279   9.6961 -0.000000 0.000000 
1 1 1    2    0   81 o   25.645   8.1031   10.334   4.4927   8.7381   6.7618   11.596   6.0116   23.141   11.773   28.149   11.137 -0.000000 0.000000 
1 1 1    2    0   82 o   16.091   6.6330  -2.2041   4.4833   8.8939   6.5050 -12.2452   6.1875   23.461   11.618   8.7216   6.4031 -0.000000 0.000000 
1 1 1    2    0   83 o   35.593   7.3900   16.178   4.5165   16.885   6.9811   15.669   5.9232   35.765   11.163   35.421   9.6864 -0.000000 0.000000 
1 1 1    2    0   84 o   55.955   4.2108   33.278   4.6326   37.201   6.2403   28.462   6.9145   59.677   5.3079   52.232   6.5383 0.000000 0.000000 
1 1 1    2    0   85 o   27.437   7.7113   10.920   5.0820   3.5555   7.1594   18.399   7.2148   17.367   10.731   37.508   11.077 0.000000 0.000000 
1 1 1    2    0   86 o   35.249   9.0435   17.764   5.8473   19.817   8.6361   16.026   7.9456   37.631   12.821   32.867   12.757 -0.000000 0.000000 
1 1 1    2    0   87 o   42.925   10.072   29.433   9.5566   13.086   14.367   42.407   12.799   27.006   15.914   58.844   12.349 -0.000000 0.000000 
1 1 1    2    0   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    0   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1    0 o  956.084   10.431  9185.80  199.333  9106.26  279.529  9268.10  284.330  951.890   14.691  960.278   14.812 0.000000 0.000000 
1 1 1    2    1    1 o  226.865   1.7582  514.494   7.9738  524.449   11.490  505.246   11.075  228.980   2.5090  224.750   2.4638 4.230286 3.516423 
1 1 1    2    1    2 o   85.080   0.8378   72.318   1.4248   74.793   2.0547   70.025   1.9775   86.480   1.1880   83.679   1.1816 2.801636 1.675544 
1 1 1    2    1    3 o  207.342   1.6130  429.954   6.6883  433.084   9.5276  426.914   9.3911  208.085   2.2894  206.598   2.2728 1.487091 3.225949 
1 1 1    2    1    4 o  194.619   1.5201  378.761   5.9161  382.717   8.4563  374.969   8.2797  195.614   2.1615  193.624   2.1381 1.990051 3.040301 
1 1 1    2    1    5 o  107.765   0.9506  116.138   2.0487  116.386   2.9083  115.894   2.8863  107.879   1.3480  107.650   1.3406 0.2282333 1.901104 
1 1 1    2    1    6 o   70.623   0.8674   49.880   1.2251   49.435   1.7333   50.325   1.7318   70.308   1.2327   70.938   1.2206 -0.6304703 1.734767 
1 1 1    2    1    7 o  560.982   4.3125  3151.52   48.385  3151.15   68.403  3151.89   68.450  560.950   6.0971  561.015   6.1005 -0.6500244E-01 8.625001 
1 1 1    2    1    8 o  334.836   2.5793  1121.71   17.273  1123.73   24.477  1119.71   24.378  335.136   3.6518  334.535   3.6436 0.6003113 5.158576 
1 1 1    2    1    9 o   92.608   0.9373   85.744   1.7358   87.104   2.4828   84.444   2.4278   93.326   1.3302   91.891   1.3210 1.435684 1.874669 
1 1 1    2    1   10 o  273.056   2.1135  745.821   11.542  742.261   16.248  749.446   16.397  272.398   2.9824  273.713   2.9954 -1.314758 4.226940 
1 1 1    2    1   11 o  224.240   1.7521  502.220   7.8487  517.759   11.434  488.372   10.793  227.515   2.5127  220.966   2.4423 6.549545 3.504124 
1 1 1    2    1   12 o  182.160   1.6809  331.896   6.1238  333.053   8.6699  330.744   8.6510  182.477   2.3756  181.843   2.3787 0.6337280 3.361807 
1 1 1    2    1   13 o  614.616   4.7291  3784.82   58.131  3790.16   82.341  3779.51   82.080  615.047   6.6938  614.184   6.6820 0.8626099 9.458171 
1 1 1    2    1   14 o  192.331   1.5349  369.926   5.9036  365.777   8.2702  374.236   8.4300  191.232   2.1624  193.430   2.1791 -2.198212 3.069892 
1 1 1    2    1   15 o  347.260   2.6818  1206.72   18.624  1216.05   26.541  1197.68   26.141  348.580   3.8070  345.939   3.7783 2.641449 5.363614 
1 1 1    2    1   16 o  245.165   1.9183  601.342   9.4061  601.993   13.320  600.695   13.285  245.297   2.7150  245.033   2.7108 0.2645111 3.836664 
1 1 1    2    1   17 o   61.122   1.4570   37.919   1.7410   34.472   2.6953   40.386   2.2807   58.701   2.2958   63.542   1.7946 -4.841053 2.914007 
1 1 1    2    1   18 o  231.388   1.8238  535.690   8.4401  537.934   11.988  533.485   11.885  231.868   2.5851  230.908   2.5735 0.9602966 3.647697 
1 1 1    2    1   19 o  222.753   1.7641  496.256   7.8567  488.876   10.949  504.090   11.281  221.048   2.4766  224.459   2.5128 -3.411301 3.528143 
1 1 1    2    1   20 o   57.349   1.5152   32.905   1.7377   32.563   2.4674   33.241   2.4477   57.054   2.1623   57.645   2.1231 -0.5907898 3.030369 
1 1 1    2    1   21 o  315.194   2.4472  994.328   15.427  992.517   21.774  996.153   21.860  314.906   3.4571  315.482   3.4645 -0.5756226 4.894352 
1 1 1    2    1   22 o  196.345   1.5933  385.642   6.2566  385.521   8.8549  385.762   8.8416  196.314   2.2553  196.376   2.2512 -0.6156921E-01 3.186554 
1 1 1    2    1   23 o  291.567   2.2766  850.628   13.276  851.360   18.787  849.898   18.762  291.692   3.2203  291.442   3.2189 0.2503967 4.553169 
1 1 1    2    1   24 f  268.871   2.1090  722.809   11.336  736.971   16.329  709.636   15.749  271.410   3.0083  266.331   2.9567 5.079010 4.218038 
1 1 1    2    1   25 o  332.808   2.5868  1108.22   17.218  1108.54   24.358  1107.91   24.342  332.855   3.6590  332.761   3.6576 0.9362793E-01 5.173614 
1 1 1    2    1   26 o  488.953   3.7689  2393.08   36.856  2392.35   52.095  2393.81   52.150  488.879   5.3280  489.027   5.3320 -0.1482544 7.537804 
1 1 1    2    1   27 o   56.312   1.8682   31.722   2.1032   30.557   2.9669   32.900   2.9818   55.272   2.6839   57.352   2.5996 -2.080421 3.736482 
1 1 1    2    1   28 f  373.470   2.8964  1395.46   21.634  1390.63   30.485  1400.36   30.706  372.819   4.0885  374.120   4.1038 -1.301575 5.792789 
1 1 1    2    1   29 o  1105.95   8.5314 12285.58  188.706 12324.48  267.472 12247.03  266.272  1107.69   12.073  1104.21   12.057 3.479126 17.06289 
1 1 1    2    1   30 o  485.598   3.7510  2359.80   36.425  2339.30   51.035  2381.09   52.006  483.450   5.2782  487.745   5.3313 -4.295624 7.502098 
1 1 1    2    1   31 o  165.106   2.1064  260.615   6.7508  323.738   11.343  225.996   8.4004  179.898   3.1527  150.313   2.7943 29.58556 4.212831 
1 1 1    2    1   32 o  903.881   6.9659  8196.40  125.927  8197.86  177.958  8194.93  178.219  903.964   9.8432  903.798   9.8595 0.1664429 13.93188 
1 1 1    2    1   33 o   97.455   1.6254   93.307   3.0981   87.482   3.9345  102.813   5.0259   93.524   2.1035  101.385   2.4786 -7.860985 3.250880 
1 1 1    2    1   34 f  197.037   1.6670  388.307   6.5692  386.030   9.2479  390.626   9.3331  196.454   2.3537  197.620   2.3614 -1.165909 3.334070 
1 1 1    2    1   35 o  109.038   1.4084  118.893   3.0711  116.480   4.3151  121.370   4.3718  107.917   1.9993  110.159   1.9843 -2.242371 2.816832 
1 1 1    2    1   36 o  184.777   2.2428  341.575   8.2881  345.522   11.734  337.644   11.709  185.843   3.1568  183.711   3.1868 2.131729 4.485650 
1 1 1    2    1   37 f  199.330   1.7075  397.197   6.8047  388.828   9.4725  406.121   9.7815  197.161   2.4022  201.498   2.4272 -4.336243 3.414961 
1 1 1    2    1   38 o  506.408   3.9159  2568.42   39.660  2562.57   55.965  2574.32   56.212  505.830   5.5320  506.987   5.5438 -1.156525 7.831737 
1 1 1    2    1   39 o  227.963   1.8859  519.873   8.5980  517.786   12.162  521.959   12.157  227.505   2.6729  228.421   2.6611 -0.9154358 3.771711 
1 1 1    2    1   40 o  226.745   2.0334  514.051   9.1326  512.037   12.094  516.722   13.930  226.236   2.6730  227.255   3.0649 -1.018188 4.066714 
1 1 1    2    1   41 o   30.945   4.5569   9.9798   2.7263   10.450   3.7814   9.4706   3.9345   31.753   6.1747   30.136   6.7032 1.616329 9.113730 
1 1 1    2    1   42 o  254.516   2.4719  649.944   11.391  652.139   13.508  644.541   21.193  255.308   2.6455  253.724   4.1764 1.583908 4.943736 
1 1 1    2    1   43 o  205.168   2.0761  420.642   7.3716  420.059   8.5061  422.402   14.774  204.918   2.0755  205.418   3.5962 -0.4997864 4.152139 
1 1 1    2    1   44 o   40.422   4.1661   15.378   2.9318   14.430   3.3494   18.487   6.0631   37.951   4.4128   42.893   7.0678 -4.941685 8.332250 
1 1 1    2    1   45 o  150.095   1.8455  229.994   4.9007  235.443   5.7593  215.695   9.3296  153.410   1.8771  146.780   3.1781 6.630402 3.691046 
1 1 1    2    1   46 o  366.709   3.3243  1355.20   21.267  1362.42   24.685  1334.41   41.890  368.857   3.3461  364.561   5.7452 4.296234 6.648606 
1 1 1    2    1   47 o  158.283   1.8652  251.841   5.3088  253.256   6.2706  248.263   9.9749  159.102   1.9706  157.465   3.1673 1.636322 3.730320 
1 1 1    2    1   48 o  111.840   1.6872  125.222   3.7362  125.492   4.9490  124.864   5.6972  111.986   2.2096  111.693   2.5504 0.2927933 3.374447 
1 1 1    2    1   49 o  143.708   1.6691  207.501   4.7608  213.976   6.4098  199.533   7.1102  146.227   2.1917  141.189   2.5180 5.037521 3.338248 
1 1 1    2    1   50 o  192.148   1.9472  369.429   7.4807  378.987   10.748  360.446   10.419  194.557   2.7620  189.740   2.7456 4.817490 3.894478 
1 1 1    2    1   51 o  146.948   1.6336  214.859   4.7422  223.999   7.3689  208.399   6.1956  149.591   2.4630  144.305   2.1467 5.285599 3.267236 
1 1 1    2    1   52 o  223.128   1.8629  498.364   8.3125  505.870   11.849  491.090   11.665  224.781   2.6356  221.473   2.6334 3.307846 3.725766 
1 1 1    2    1   53 o   86.328   1.6866   74.504   2.9090   79.475   4.1924   69.888   4.0398   89.103   2.3525   83.553   2.4175 5.549469 3.373248 
1 1 1    2    1   54 o   27.195   4.7377   7.7145   2.5901   9.7352   3.7338   5.8402   3.5961   30.517   6.3298   23.872   7.0511 6.644436 9.475449 
1 1 1    2    1   55 o  269.113   2.1597  724.915   11.617  742.919   16.794  708.396   16.087  272.310   3.0836  265.917   3.0247 6.392883 4.319415 
1 1 1    2    1   56 o   86.671   1.8006   75.197   3.1048   75.475   4.6383   74.971   4.1793   86.810   2.6716   86.532   2.4149 0.2780075 3.601226 
1 1 1    2    1   57 o  266.051   2.1402  709.157   11.386  718.233   16.279  700.464   15.932  267.715   3.0403  264.387   3.0130 3.327271 4.280375 
1 1 1    2    1   58 o  268.638   2.3350  721.545   12.367  712.085   16.136  735.015   19.255  266.565   3.0267  270.712   3.5563 -4.147949 4.669908 
1 1 1    2    1   59 o  152.542   1.5045  232.740   4.5865  238.071   6.6446  227.889   6.3387  154.206   2.1545  150.877   2.1006 3.329208 3.009051 
1 1 1    2    1   60 o  100.465   1.7399  100.995   3.4940  103.616   5.0482   98.585   4.8407  101.714   2.4816   99.217   2.4395 2.497581 3.479817 
1 1 1    2    1   61 o  129.754   1.4446  168.548   3.7488  169.638   5.2985  167.455   5.3048  130.175   2.0351  129.333   2.0508 0.8416748 2.889247 
1 1 1    2    1   62 o   82.822   2.3068   70.199   3.6901   62.855   5.8733   74.988   4.7432   79.136   3.7109   86.509   2.7415 -7.373215 4.613700 
1 1 1    2    1   63 o  137.209   1.4774  188.522   4.0523  189.336   5.6473  187.657   5.8180  137.518   2.0533  136.901   2.1249 0.6168671 2.954874 
1 1 1    2    1   64 o  168.580   1.5704  284.555   5.2932  288.142   7.5911  281.160   7.3846  169.611   2.2378  167.548   2.2037 2.063278 3.140710 
1 1 1    2    1   65 o   77.992   1.7795   60.944   2.7754   59.656   3.8922   62.276   3.9587   77.154   2.5224   78.831   2.5109 -1.676682 3.559065 
1 1 1    2    1   66 o  106.088   1.5115  112.714   3.2060  111.933   4.4731  113.539   4.5974  105.712   2.1157  106.464   2.1592 -0.7521439 3.022943 
1 1 1    2    1   67 o  134.233   1.4791  180.506   3.9705  179.856   5.6505  181.139   5.5804  133.993   2.1085  134.473   2.0749 -0.4805145 2.958221 
1 1 1    2    1   68 o  116.278   1.5092  135.507   3.5089  138.056   4.9463  132.925   4.9785  117.381   2.1069  115.174   2.1613 2.207634 3.018342 
1 1 1    2    1   69 o   71.177   1.9867   50.842   2.8276   51.769   4.0460   49.958   3.9533   71.810   2.8172   70.544   2.8020 1.265877 3.973351 
1 1 1    2    1   70 o   94.308   1.6476   89.207   3.1065   90.033   4.3453   88.344   4.4429   94.759   2.2928   93.858   2.3668 0.9010544 3.295261 
1 1 1    2    1   71 o   63.614   2.2559   40.722   2.8695   41.695   4.0578   39.750   4.0584   64.379   3.1515   62.850   3.2287 1.528946 4.511808 
1 1 1    2    1   72 o  172.541   1.6304  298.741   5.6258  301.010   7.9257  296.436   7.9867  173.206   2.2879  171.876   2.3234 1.329819 3.260802 
1 1 1    2    1   73 o   65.503   2.2476   43.436   2.9290   46.600   4.0464   39.953   4.2451   68.051   2.9730   62.955   3.3716 5.095985 4.495153 
1 1 1    2    1   74 o  134.456   1.5902  181.505   4.2754  180.108   5.9757  182.971   6.1195  133.931   2.2309  134.982   2.2668 -1.051315 3.180439 
1 1 1    2    1   75 o   34.883   4.3839   12.813   2.9859   13.485   4.1591   12.098   4.2892   36.177   5.7483   33.589   6.6206 2.587753 8.767854 
1 1 1    2    1   76 o   75.443   2.2106   57.657   3.3250   62.127   4.6663   53.046   4.7391   78.459   2.9737   72.428   3.2716 6.030548 4.421124 
1 1 1    2    1   77 o  111.472   1.8717  124.212   4.1044  130.791   6.4840  119.813   5.3018  113.846   2.8477  109.098   2.4298 4.748360 3.743467 
1 1 1    2    1   78 o   21.151   5.6278   3.7959   3.2729   2.6209   4.7217   4.8826   4.5408   19.865   7.9183   22.437   7.9992 -2.571505 11.25553 
1 1 1    2    1   79 o   70.693   2.4020   50.732   3.3958   51.713   4.8198   49.766   4.7851   71.378   3.3763   70.009   3.4175 1.369537 4.803986 
1 1 1    2    1   80 o   98.391   1.8871   97.735   3.7122   98.519   5.1917   96.916   5.3099   98.809   2.6272   97.973   2.7099 0.8352203 3.774293 
1 1 1    2    1   81 o   52.179   3.1769   28.062   3.3061   30.657   4.7040   25.530   4.6475   54.626   4.3056   49.732   4.6725 4.894043 6.353759 
1 1 1    2    1   82 o   73.734   2.2738   55.174   3.3517   57.124   4.7482   53.237   4.7319   75.050   3.1633   72.418   3.2671 2.632492 4.547577 
1 1 1    2    1   83 o   21.276   5.4896   3.6810   3.2599   0.4043   4.6024   6.9798   4.6180   17.301   7.4205   25.251   8.0918 -7.950056 10.97915 
1 1 1    2    1   84 o   48.593   3.4579   24.523   3.3528   23.812   4.8638   25.166   4.6280   47.852   5.0821   49.334   4.6904 -1.482620 6.915817 
1 1 1    2    1   85 o   43.479   4.3417   20.631   3.5654   26.090   5.0493   15.201   5.0353   49.999   5.0493   36.959   7.0645 13.04005 8.683454 
1 1 1    2    1   86 o   26.720   6.3789   7.6255   4.1897   4.6318   5.8506   10.777   6.0025   22.982   8.9063   30.459   9.1345 -7.477068 12.75778 
1 1 1    2    1   87 o   76.806   4.5759   63.191   6.9759   53.668   9.6460   73.633   10.100   70.435   6.8475   83.177   6.0717 -12.74221 9.151706 
1 1 1    2    1   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    1   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2    0 o   16.522   3.9609   3.4929   1.1925   4.4147   1.7822   2.7456   1.6046   19.081   5.3983   13.963   5.7978 -0.000000 0.000000 
1 1 1    2    2    1 o  128.547   1.0574  165.258   2.7186  165.172   3.8482  165.344   3.8411  128.514   1.4972  128.581   1.4937 -0.6707764E-01 2.114869 
1 1 1    2    2    2 o  253.609   1.9606  643.355   9.9446  641.479   14.024  645.252   14.103  253.237   2.7690  253.980   2.7765 -0.7434082 3.921276 
1 1 1    2    2    3 o  227.519   1.7649  517.769   8.0308  518.512   11.381  517.033   11.333  227.681   2.4994  227.357   2.4924 0.3247833 3.529740 
1 1 1    2    2    4 o  475.536   3.6557  2263.60   34.767  2272.12   49.355  2255.22   48.984  476.423   5.1798  474.649   5.1600 1.773987 7.311352 
1 1 1    2    2    5 o  111.294   0.9756  123.838   2.1710  125.375   3.1121  122.381   3.0302  111.967   1.3897  110.622   1.3696 1.344650 1.951207 
1 1 1    2    2    6 o  237.483   1.8424  564.127   8.7508  563.217   12.357  565.043   12.395  237.291   2.6037  237.675   2.6075 -0.3841553 3.684834 
1 1 1    2    2    7 o  233.533   1.9596  546.007   9.0735  541.900   13.740  549.183   12.082  232.749   2.9518  234.317   2.5782 -1.568115 3.919221 
1 1 1    2    2    8 o  456.801   3.5124  2088.63   32.089  2082.36   45.247  2094.98   45.515  456.112   4.9601  457.491   4.9745 -1.379303 7.024793 
1 1 1    2    2    9 o  351.002   2.7097  1232.73   19.022  1231.53   26.881  1233.95   26.922  350.830   3.8311  351.174   3.8332 -0.3443909 5.419477 
1 1 1    2    2   10 o  242.727   1.8886  589.262   9.1675  584.407   12.856  594.286   13.076  241.710   2.6594  243.744   2.6824 -2.033752 3.777252 
1 1 1    2    2   11 f  310.373   2.3963  963.685   14.873  956.359   20.871  971.246   21.202  309.175   3.3752  311.571   3.4024 -2.395935 4.792530 
1 1 1    2    2   12 o  241.181   1.8796  581.509   9.0619  592.942   13.066  570.912   12.579  243.463   2.6833  238.899   2.6327 4.564163 3.759165 
1 1 1    2    2   13 o  200.736   1.5912  403.032   6.3881  405.780   9.0796  400.339   8.9895  201.413   2.2540  200.058   2.2467 1.354797 3.182469 
1 1 1    2    2   14 o  316.238   2.4468  1000.63   15.474  1010.04   22.092  991.567   21.680  317.697   3.4769  314.780   3.4437 2.917053 4.893650 
1 1 1    2    2   15 o  128.006   1.1522  163.842   2.9493  166.801   4.2118  160.996   4.1314  129.139   1.6307  126.872   1.6282 2.266808 2.304375 
1 1 1    2    2   16 o  106.322   1.0931  113.065   2.3245  113.134   3.2894  112.997   3.2851  106.354   1.5465  106.290   1.5454 0.6419373E-01 2.186249 
1 1 1    2    2   17 o  285.935   2.2231  817.861   12.708  832.346   18.288  804.336   17.672  288.380   3.1708  283.490   3.1169 4.889679 4.446262 
1 1 1    2    2   18 o  386.996   2.9884  1499.82   23.128  1509.74   32.912  1490.14   32.509  388.259   4.2384  385.733   4.2139 2.525269 5.976726 
1 1 1    2    2   19 o  457.661   3.5301  2098.54   32.310  2087.81   45.440  2109.52   45.952  456.481   4.9772  458.842   5.0074 -2.361115 7.060161 
1 1 1    2    2   20 o  257.651   2.0178  663.888   10.393  675.835   14.953  652.722   14.457  259.891   2.8768  255.411   2.8301 4.480377 4.035510 
1 1 1    2    2   21 o  273.418   2.1352  747.831   11.674  757.203   16.706  738.888   16.319  275.091   3.0364  271.745   3.0027 3.345306 4.270358 
1 1 1    2    2   22 o  489.878   3.7767  2403.79   37.003  2407.65   52.392  2399.96   52.267  490.269   5.3432  489.487   5.3390 0.7819214 7.553458 
1 1 1    2    2   23 o  418.973   3.2331  1757.10   27.090  1745.75   38.051  1768.77   38.577  417.603   4.5559  420.344   4.5888 -2.740417 6.466269 
1 1 1    2    2   24 o  335.150   2.5988  1123.86   17.419  1128.69   24.732  1119.11   24.538  335.864   3.6818  334.436   3.6686 1.427795 5.197520 
1 1 1    2    2   25 f  451.012   3.4798  2035.63   31.386  2051.64   44.717  2020.09   44.065  452.758   4.9382  449.266   4.9041 3.491669 6.959636 
1 1 1    2    2   26 o  288.720   2.2564  833.799   13.029  828.747   18.315  838.974   18.538  287.835   3.1816  289.605   3.2006 -1.769928 4.512874 
1 1 1    2    2   27 o  193.048   2.2411  372.774   8.6523  374.050   12.308  371.527   12.165  193.375   3.1825  192.722   3.1562 0.6528320 4.482157 
1 1 1    2    2   28 o  384.050   2.9713  1475.71   22.822  1480.56   32.373  1470.92   32.179  384.677   4.2078  383.423   4.1963 1.253967 5.942638 
1 1 1    2    2   29 o  590.246   4.5492  3488.44   53.703  3492.75   76.005  3484.15   75.890  590.610   6.4344  589.883   6.4326 0.7269287 9.098401 
1 1 1    2    2   30 o  483.452   4.0260  2345.64   38.718  2402.80   52.482  2277.38   57.353  489.959   5.3557  476.944   6.0125 13.01541 8.051970 
1 1 1    2    2   31 o  622.642   4.7973  3882.68   59.740  3883.63   84.475  3881.72   84.495  622.719   6.7828  622.566   6.7860 0.1532593 9.594591 
1 1 1    2    2   32 o  419.079   3.2446  1757.56   27.195  1762.71   38.565  1752.47   38.354  419.688   4.5945  418.469   4.5827 1.219421 6.489284 
1 1 1    2    2   33 o  527.394   4.0678  2784.77   42.902  2761.03   60.153  2809.34   61.206  525.110   5.7276  529.678   5.7776 -4.567688 8.135516 
1 1 1    2    2   34 o  232.713   1.8876  541.716   8.7854  540.633   12.418  542.802   12.431  232.480   2.6707  232.946   2.6683 -0.4660187 3.775221 
1 1 1    2    2   35 o  327.831   2.7688  1078.43   18.067  1110.21   24.596  1041.19   26.626  333.102   3.6920  322.559   4.1273 10.54306 5.537634 
1 1 1    2    2   36 o   83.853   1.7319   70.275   2.8761   69.927   3.8061   70.739   4.3913   83.613   2.2760   84.094   2.6110 -0.4811935 3.463734 
1 1 1    2    2   37 o  201.050   2.0890  398.440   7.8036  388.738   9.3743  420.336   14.083  197.138   2.3776  204.963   3.4356 -7.825043 4.178065 
1 1 1    2    2   38 o   29.092   5.0258   9.4793   2.6335   10.437   2.9816   6.0830   5.6160   32.288   4.6173   25.895   8.9284 6.392220 10.05168 
1 1 1    2    2   39 o  103.389   2.6813  106.935   5.5444  106.935   5.5444  ?   ?   103.389   2.6813  ?   ?       ?      ? 
1 1 1    2    2   40 o  226.431   2.1778  519.194   8.6859  526.275   10.155  499.888   16.767  229.373   2.2136  223.488   3.7513 5.885040 4.355671 
1 1 1    2    2   41 o  129.863   1.8157  170.474   4.0846  172.271   4.7297  165.201   8.1016  131.238   1.8020  128.488   3.1527 2.749832 3.631302 
1 1 1    2    2   42 o   78.949   2.4718   62.967   3.4267   63.613   3.9959   61.171   6.6618   79.739   2.5056   78.159   4.2617 1.579964 4.943694 
1 1 1    2    2   43 o  230.510   2.2467  536.226   9.0414  540.940   10.507  522.773   17.749  232.529   2.2592  228.491   3.8840 4.038086 4.493306 
1 1 1    2    2   44 o  204.424   2.0762  422.087   7.3708  426.037   8.5431  410.584   14.578  206.359   2.0700  202.488   3.5998 3.871231 4.152488 
1 1 1    2    2   45 o  141.183   1.8049  199.423   4.3947  199.362   5.0637  199.606   8.8469  141.168   1.7935  141.198   3.1328 -0.2996826E-01 3.609843 
1 1 1    2    2   46 o  211.417   2.1097  447.501   7.7246  447.542   8.9200  447.376   15.447  211.494   2.1088  211.340   3.6546 0.1541290 4.219353 
1 1 1    2    2   47 o  157.324   1.9306  248.669   5.7515  250.646   7.0897  244.862   9.8366  158.267   2.2398  156.381   3.1451 1.885864 3.861114 
1 1 1    2    2   48 o  204.346   2.0487  423.292   7.3379  429.078   8.5560  407.199   14.268  207.079   2.0659  201.612   3.5386 5.467087 4.097482 
1 1 1    2    2   49 o   89.504   1.9857   79.495   3.0381   78.845   3.4792   81.581   6.2340   88.768   1.9597   90.239   3.4541 -1.470581 3.971347 
1 1 1    2    2   50 o  149.174   1.5718  225.402   4.5443  234.439   5.8192  211.276   7.2751  153.069   1.9008  145.279   2.5038 7.789719 3.143612 
1 1 1    2    2   51 o  163.085   1.6715  266.737   5.3895  269.746   7.1253  262.714   8.2393  164.174   2.1700  161.996   2.5430 2.178009 3.343070 
1 1 1    2    2   52 o  126.600   1.4629  160.391   3.7038  163.127   5.2537  157.688   5.2225  127.673   2.0575  125.526   2.0802 2.147438 2.925854 
1 1 1    2    2   53 o   97.938   1.5758   96.095   3.0836  100.413   4.3437   91.709   4.3783  100.160   2.1684   95.715   2.2872 4.444534 3.151655 
1 1 1    2    2   54 o  163.089   1.5289  266.161   4.9862  271.392   7.1173  261.120   6.9877  164.663   2.1612  161.516   2.1631 3.146606 3.057762 
1 1 1    2    2   55 o  283.234   2.2600  803.397   12.796  819.135   18.427  788.738   17.784  285.906   3.2225  280.561   3.1694 5.345428 4.519904 
1 1 1    2    2   56 o  346.176   2.7174  1201.65   18.806  1226.13   27.078  1178.83   26.139  349.572   3.8730  342.780   3.8128 6.791901 5.434839 
1 1 1    2    2   57 o  275.105   2.2021  758.508   12.116  760.615   17.145  756.407   17.125  275.487   3.1118  274.723   3.1168 0.7640076 4.404247 
1 1 1    2    2   58 o  167.236   1.5562  279.749   5.2020  272.624   7.2098  287.486   7.5129  165.018   2.1845  169.454   2.2168 -4.435471 3.112305 
1 1 1    2    2   59 o   57.465   2.3139   33.469   2.6092   41.199   3.7096   25.900   3.6708   64.119   2.8927   50.810   3.6123 13.30977 4.627784 
1 1 1    2    2   60 o   70.213   1.9301   49.449   2.7030   50.246   3.7058   48.542   3.9511   70.824   2.6162   69.602   2.8383 1.221497 3.860144 
1 1 1    2    2   61 o  238.353   1.9517  569.157   9.3027  577.638   13.277  560.979   13.038  240.096   2.7650  236.610   2.7552 3.485901 3.903358 
1 1 1    2    2   62 o  168.795   1.5560  285.250   5.2513  283.854   7.3293  286.723   7.5277  168.373   2.1765  169.217   2.2243 -0.8438263 3.112006 
1 1 1    2    2   63 o  194.750   1.6896  379.484   6.5763  391.225   9.5213  368.774   9.0939  197.624   2.4089  191.875   2.3697 5.748886 3.379153 
1 1 1    2    2   64 o   24.169   4.7434   6.1649   2.4881   8.2968   3.3627   3.5856   3.6988   28.088   6.1545   20.250   7.2196 7.837681 9.486805 
1 1 1    2    2   65 o   98.453   1.5543   97.095   3.0603   98.174   4.3283   96.017   4.3276   99.000   2.1860   97.905   2.2101 1.095245 3.108581 
1 1 1    2    2   66 o   98.258   1.5678   96.706   3.0806   95.559   4.3150   97.898   4.3996   97.665   2.2091   98.852   2.2254 -1.186462 3.135625 
1 1 1    2    2   67 o  157.840   1.5383  249.681   4.8547  254.294   6.8347  244.984   6.8968  159.316   2.1450  156.364   2.2054 2.951691 3.076502 
1 1 1    2    2   68 o   77.315   1.8216   60.061   2.8103   61.773   3.8799   58.173   4.0761   78.485   2.4717   76.145   2.6766 2.339798 3.643285 
1 1 1    2    2   69 o   25.519   4.8860   6.8515   2.6081   4.9643   3.6725   8.7719   3.7045   22.284   7.2236   28.753   6.5810 -6.469599 9.771905 
1 1 1    2    2   70 o  130.810   1.5165  171.547   3.9670  174.270   5.6016  168.806   5.6189  131.854   2.1242  129.765   2.1650 2.089310 3.033039 
1 1 1    2    2   71 o  128.079   1.5038  164.515   3.8520  165.358   5.4347  163.663   5.4604  128.410   2.1161  127.747   2.1372 0.6634369 3.007599 
1 1 1    2    2   72 f   74.613   2.0133   56.009   3.0018   54.189   4.2822   57.768   4.2093   73.410   2.9166   75.815   2.7760 -2.404976 4.026508 
1 1 1    2    2   73 o   60.590   2.4990   37.072   3.0266   37.797   4.2393   36.318   4.3225   61.206   3.4631   59.974   3.6036 1.231503 4.997907 
1 1 1    2    2   74 o   46.865   3.1174   22.294   2.9177   24.061   4.2075   20.657   4.0494   48.666   4.3228   45.064   4.4930 3.601463 6.234863 
1 1 1    2    2   75 o  118.602   1.6540  141.337   3.9224  145.926   5.6074  136.941   5.4886  120.489   2.3270  116.715   2.3513 3.774445 3.308061 
1 1 1    2    2   76 o   79.370   2.1605   63.637   3.4291   64.609   4.8400   62.658   4.8591   79.986   3.0255   78.754   3.0850 1.231911 4.320997 
1 1 1    2    2   77 o   47.859   3.3871   23.592   3.2288   25.165   4.4813   21.894   4.6562   49.592   4.5182   46.126   5.0472 3.465389 6.774116 
1 1 1    2    2   78 o   44.255   3.7665   20.335   3.2926   24.384   4.7288   16.525   4.5873   48.671   4.8580   39.839   5.7573 8.832073 7.533049 
1 1 1    2    2   79 o   22.196   5.6367   4.7185   3.2315   3.4316   4.6500   5.9206   4.4940   20.625   7.9510   23.767   7.9921 -3.141897 11.27347 
1 1 1    2    2   80 o   61.812   2.7271   39.109   3.3400   32.722   4.6755   45.766   4.7730   56.549   4.1340   67.075   3.5579 -10.52631 5.454247 
1 1 1    2    2   81 o  111.910   1.8030  126.424   4.0340  131.091   5.7480  121.893   5.6628  113.957   2.5220  109.864   2.5772 4.093605 3.605911 
1 1 1    2    2   82 o   21.411   5.6131   4.2038   3.2099   3.6769   4.7036   4.6630   4.3915   20.930   8.0150   21.892   7.8605 -0.9627533 11.22616 
1 1 1    2    2   83 o   45.646   3.6218   21.649   3.3058   21.143   4.6729   22.155   4.6773   45.093   5.1814   46.199   5.0620 -1.106487 7.243697 
1 1 1    2    2   84 o   17.733   5.3227   0.7961   3.3079  -0.4010   4.8641   1.8260   4.5118   16.971   7.4545   18.496   7.5997 -1.524378 10.64546 
1 1 1    2    2   85 o   19.587   5.6127   2.2166   3.5188   0.0170   5.1036   4.2098   4.8582   17.643   7.6935   21.531   8.1744 -3.887251 11.22546 
1 1 1    2    2   86 o   33.494   6.4912   13.245   4.4890   14.204   6.1440   12.148   6.5748   34.917   8.7961   32.071   9.5484 2.846088 12.98241 
1 1 1    2    2   87 o   61.972   7.2455   42.527   8.4117   28.097   10.590   67.197   13.846   47.231   11.337   76.712   9.0249 -29.48116 14.49092 
1 1 1    2    2   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    2   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3    0 o  190.386   2.1130  362.758   8.0401  365.188   11.477  360.416   11.267  191.011   3.0059  189.760   2.9703 0.000000 0.000000 
1 1 1    2    3    1 o  504.893   3.8867  2552.16   39.247  2558.12   55.627  2546.26   55.381  505.479   5.5024  504.306   5.4908 1.172424 7.773385 
1 1 1    2    3    2 o  226.163   1.7578  511.596   7.9509  514.276   11.301  508.969   11.188  226.749   2.4920  225.576   2.4799 1.172623 3.515690 
1 1 1    2    3    3 o  511.496   3.9355  2619.37   40.259  2605.84   56.638  2633.19   57.236  510.163   5.5509  512.830   5.5804 -2.666138 7.871067 
1 1 1    2    3    4 o  234.576   1.8234  550.311   8.5534  544.926   11.977  555.915   12.219  233.406   2.5657  235.747   2.5916 -2.341141 3.646833 
1 1 1    2    3    5 o  463.237   3.5637  2148.11   33.017  2149.16   46.718  2147.06   46.668  463.350   5.0414  463.125   5.0384 0.2254944 7.127455 
1 1 1    2    3    6 o   95.048   0.9284   90.240   1.7637   93.534   2.5491   87.215   2.4427   96.710   1.3179   93.386   1.3079 3.324013 1.856733 
1 1 1    2    3    7 o   45.082   1.1969   20.327   1.0791   20.386   1.5165   20.268   1.5358   45.148   1.6795   45.017   1.7058 0.1310425 2.393842 
1 1 1    2    3    8 o  180.168   1.4319  324.501   5.1577  330.568   7.4164  318.818   7.1776  181.798   2.0397  178.538   2.0101 3.259674 2.863733 
1 1 1    2    3    9 o  108.901   1.0146  118.590   2.2096  120.114   3.1475  117.109   3.1027  109.591   1.4360  108.211   1.4336 1.379539 2.029143 
1 1 1    2    3   10 o  502.645   3.8671  2530.46   38.873  2516.68   54.673  2544.55   55.282  501.263   5.4536  504.027   5.4841 -2.763855 7.734110 
1 1 1    2    3   11 o  280.975   2.1771  789.905   12.234  792.549   17.358  787.295   17.245  281.442   3.0837  280.508   3.0739 0.9338379 4.354103 
1 1 1    2    3   12 f  427.790   3.2957  1832.30   28.192  1854.52   40.351  1811.12   39.405  430.319   4.6885  425.261   4.6330 5.057739 6.591414 
1 1 1    2    3   13 o  190.980   1.5233  364.741   5.8171  370.311   8.3384  359.460   8.1192  192.400   2.1669  189.561   2.1416 2.839172 3.046646 
1 1 1    2    3   14 o  312.551   2.4183  977.802   15.116  982.398   21.472  973.287   21.284  313.278   3.4271  311.823   3.4128 1.454681 4.836519 
1 1 1    2    3   15 o  425.166   3.2770  1810.78   27.863  1826.75   39.743  1795.34   39.073  427.007   4.6537  423.326   4.6150 3.680298 6.554023 
1 1 1    2    3   16 o  219.962   1.7373  484.051   7.6425  481.548   10.743  486.616   10.874  219.387   2.4484  220.538   2.4654 -1.150696 3.474650 
1 1 1    2    3   17 o  319.904   2.4766  1024.31   15.844  1030.50   22.535  1018.25   22.282  320.859   3.5117  318.948   3.4930 1.911194 4.953103 
1 1 1    2    3   18 o  373.511   2.8872  1396.76   21.568  1393.51   30.450  1400.03   30.553  373.075   4.0809  373.947   4.0852 -0.8719788 5.774328 
1 1 1    2    3   19 f  244.383   1.9188  597.503   9.3781  595.289   13.210  599.753   13.316  243.927   2.7077  244.839   2.7194 -0.9123230 3.837554 
1 1 1    2    3   20 f  300.595   2.3345  904.006   14.033  895.364   19.646  913.008   20.050  299.130   3.2839  302.061   3.3189 -2.930878 4.668966 
1 1 1    2    3   21 o  399.175   3.0842  1594.98   24.622  1591.56   34.723  1598.44   34.921  398.745   4.3540  399.605   4.3694 -0.8601379 6.168424 
1 1 1    2    3   22 o   46.341   1.8844   21.527   1.7428   22.595   2.4298   20.396   2.5010   47.527   2.5562   45.155   2.7694 2.372166 3.768786 
1 1 1    2    3   23 o  182.429   1.4993  332.858   5.4704  333.335   7.7431  332.382   7.7295  182.559   2.1207  182.298   2.1200 0.2612305 2.998644 
1 1 1    2    3   24 o  160.899   1.7794  256.253   5.5554  269.793   9.1340  248.304   6.9987  164.233   2.7808  157.564   2.2209 6.669052 3.558822 
1 1 1    2    3   25 o  130.813   1.2444  171.137   3.2556  171.364   4.6078  170.911   4.6004  130.900   1.7601  130.727   1.7595 0.1732178 2.488742 
1 1 1    2    3   26 f  107.259   1.7657  114.879   3.7844  121.659   5.4710  108.659   5.2402  110.289   2.4803  104.230   2.5138 6.059219 3.531429 
1 1 1    2    3   27 o  298.685   2.3303  892.344   13.920  899.045   19.822  885.825   19.552  299.790   3.3059  297.579   3.2851 2.211700 4.660591 
1 1 1    2    3   28 f  126.884   1.2945  161.011   3.2846  160.874   4.6049  161.152   4.6864  126.830   1.8154  126.939   1.8459 -0.1093292 2.589052 
1 1 1    2    3   29 o  364.077   3.0459  1329.85   22.063  1364.71   29.943  1288.46   32.634  369.322   4.0538  358.832   4.5473 10.49042 6.091854 
1 1 1    2    3   30 o  302.410   3.3463  910.502   20.157  866.463   27.075  965.264   30.191  294.254   4.6006  310.565   4.8607 -16.31110 6.692631 
1 1 1    2    3   31 o  390.722   3.2702  1528.42   25.310  1532.17   33.572  1523.49   38.524  391.298   4.2898  390.146   4.9371 1.151917 6.540439 
1 1 1    2    3   32 o  515.529   4.0969  2676.34   41.290  2735.58   53.378  2588.09   65.152  522.751   5.1055  508.307   6.4088 14.44351 8.193798 
1 1 1    2    3   33 o  309.884   2.8046  966.020   15.148  971.375   17.573  950.535   29.884  311.616   2.8197  308.153   4.8489 3.463013 5.609169 
1 1 1    2    3   34 o  177.248   2.2265  314.235   7.8928  314.235   7.8928  ?   ?   177.248   2.2265  ?   ?       ?      ? 
1 1 1    2    3   35 o  184.102   1.8691  341.219   5.9676  343.443   6.9067  334.667   11.853  185.308   1.8636  182.897   3.2405 2.411026 3.738121 
1 1 1    2    3   36 o  318.037   2.8841  1017.20   15.993  1022.37   18.554  1002.26   31.545  319.680   2.9020  316.395   4.9850 3.285522 5.768188 
1 1 1    2    3   37 o  328.024   2.9643  1089.25   17.115  1103.16   19.996  1051.13   33.093  332.060   3.0110  323.988   5.1072 8.071960 5.928667 
1 1 1    2    3   38 o  317.003   2.8856  1008.80   15.903  1011.85   18.414  999.844   31.551  318.022   2.8951  315.984   4.9925 2.037018 5.771195 
1 1 1    2    3   39 o  161.112   1.8449  262.682   5.3962  266.977   6.4323  252.475   9.9149  163.376   1.9685  158.849   3.1209 4.526794 3.689849 
1 1 1    2    3   40 o  230.826   2.2155  540.922   9.0020  549.826   10.529  516.722   17.358  234.445   2.2454  227.207   3.8198 7.238251 4.430901 
1 1 1    2    3   41 o  220.958   2.1673  487.825   8.2472  487.110   9.4932  490.022   16.653  220.668   2.1510  221.249   3.7633 -0.5804901 4.334692 
1 1 1    2    3   42 o  436.255   3.9114  1920.04   29.816  1932.75   34.648  1883.78   58.533  439.336   3.9432  433.175   6.7563 6.161224 7.822818 
1 1 1    2    3   43 o   71.805   2.5185   54.526   2.9851   57.020   3.4176   46.500   6.1304   75.492   2.2636   68.119   4.4997 7.372490 5.037004 
1 1 1    2    3   44 o   44.089   3.7636   19.779   2.7527   20.002   3.1280   19.012   5.7961   44.691   3.4996   43.487   6.6642 1.204147 7.527171 
1 1 1    2    3   45 o  238.977   2.2877  575.979   9.5174  580.330   11.040  563.390   18.780  240.823   2.2921  237.131   3.9599 3.691605 4.575439 
1 1 1    2    3   46 o   56.610   2.9833   34.007   2.7765   35.609   3.1755   28.805   5.7214   59.646   2.6620   53.574   5.3398 6.072659 5.966529 
1 1 1    2    3   47 o   95.730   1.8993   93.609   3.1117   95.433   3.5908   88.109   6.2358   97.667   1.8383   93.794   3.3242 3.872887 3.798607 
1 1 1    2    3   48 o  117.677   1.7479  139.866   3.5552  141.135   4.1107  136.101   7.0819  118.773   1.7305  116.580   3.0374 2.192505 3.495726 
1 1 1    2    3   49 o  169.945   1.8240  290.340   5.3903  291.597   6.2438  286.662   10.680  170.716   1.8287  169.175   3.1566 1.541077 3.648054 
1 1 1    2    3   50 o   17.916   5.0632   1.8365   2.5237   2.5250   2.8836  -0.4172   5.2171   17.521   6.3617   18.311   7.8785 -0.7896194 10.12635 
1 1 1    2    3   51 o  113.942   1.7260  129.854   3.3701  129.752   3.8707  130.174   6.8511  113.880   1.6995  114.004   3.0048 -0.1243820 3.452078 
1 1 1    2    3   52 o  164.337   1.5502  273.255   4.8356  279.985   6.0024  260.810   8.1620  167.276   1.7942  161.398   2.5285 5.878494 3.100414 
1 1 1    2    3   53 o   67.059   2.1360   46.207   2.7806   51.313   3.6555   39.196   4.2834   71.586   2.5533   62.533   3.4249 9.053009 4.271924 
1 1 1    2    3   54 f  142.251   1.4495  202.475   4.1223  200.964   5.7395  204.086   5.9244  141.704   2.0252  142.798   2.0744 -1.093414 2.899044 
1 1 1    2    3   55 o  138.517   1.6886  192.105   4.6773  188.035   6.5947  196.225   6.6349  137.039   2.4061  139.995   2.3697 -2.955368 3.377123 
1 1 1    2    3   56 o  116.794   1.4221  136.604   3.3202  139.675   4.6579  133.432   4.7340  118.132   1.9715  115.457   2.0501 2.674286 2.844248 
1 1 1    2    3   57 o  115.794   1.6682  134.520   3.8525  145.890   5.4430  123.106   5.4536  120.713   2.2545  110.875   2.4593 9.838409 3.336336 
1 1 1    2    3   58 o  321.456   2.5335  1036.65   16.288  1035.69   22.981  1037.61   23.089  321.310   3.5762  321.603   3.5896 -0.2935486 5.067009 
1 1 1    2    3   59 o   67.772   1.9446   46.238   2.6230   49.866   3.6405   42.321   3.7827   70.558   2.5798   64.987   2.9103 5.570793 3.889149 
1 1 1    2    3   60 o  203.342   1.7229  414.101   7.0067  417.622   9.9534  410.641   9.8652  204.199   2.4372  202.485   2.4360 1.713806 3.445878 
1 1 1    2    3   61 o  143.958   1.4587  207.185   4.1960  200.958   5.7848  214.099   6.0956  141.681   2.0415  146.236   2.0842 -4.555817 2.917419 
1 1 1    2    3   62 o  114.279   1.6757  130.049   3.8165  146.074   5.6243  116.372   5.1959  120.769   2.3285  107.788   2.4102 12.98116 3.351303 
1 1 1    2    3   63 o  157.335   1.4974  247.909   4.7114  248.758   6.6266  247.040   6.6998  157.610   2.1022  157.061   2.1328 0.5483704 2.994728 
1 1 1    2    3   64 o  141.412   1.4678  200.292   4.1507  203.678   5.8601  196.884   5.8799  142.614   2.0546  140.211   2.0968 2.403000 2.935609 
1 1 1    2    3   65 o   52.494   2.5330   28.089   2.6193   31.160   3.5482   24.412   3.8827   55.719   3.1841   49.270   3.9403 6.448879 5.065963 
1 1 1    2    3   66 o   15.742   4.6694   0.2460   2.5314   1.5319   3.4568  -1.2409   3.7172   16.979   6.7728   14.505   6.4297 2.473656 9.338720 
1 1 1    2    3   67 o   34.709   3.7597   12.643   2.4802   15.168   3.4248   9.8577   3.5967   38.781   4.4155   30.636   6.0863 8.144697 7.519310 
1 1 1    2    3   68 f  127.600   1.4692  163.150   3.7485  162.600   5.2382  163.727   5.3663  127.383   2.0561  127.818   2.0992 -0.4351883 2.938410 
1 1 1    2    3   69 o   61.461   2.1918   37.973   2.6829   38.124   3.6358   37.792   3.9755   61.610   2.9506   61.313   3.2420 0.2966042 4.383664 
1 1 1    2    3   70 o  104.839   1.5631  110.052   3.2678  108.036   4.4362  112.443   4.8317  103.801   2.1369  105.877   2.2818 -2.076256 3.126128 
1 1 1    2    3   71 o   90.234   1.7101   81.776   3.0818   82.693   4.2589   80.767   4.4650   90.776   2.3458   89.693   2.4890 1.082893 3.420271 
1 1 1    2    3   72 o   85.392   1.8281   73.105   3.1102   71.599   4.1995   74.934   4.6287   84.435   2.4868   86.349   2.6802 -1.913986 3.656184 
1 1 1    2    3   73 o   97.227   1.7040   94.703   3.3081   90.321   4.5232   99.742   4.8505   94.820   2.3852   99.634   2.4342 -4.813263 3.407969 
1 1 1    2    3   74 o   22.933   5.3982   5.3094   2.9028   5.9174   4.1598   4.7323   4.0527   23.862   7.6832   22.003   7.5848 1.859722 10.79638 
1 1 1    2    3   75 o  125.414   1.6357  158.269   4.0983  161.209   5.6952  155.111   5.9020  126.642   2.2485  124.186   2.3763 2.455658 3.271494 
1 1 1    2    3   76 o   25.873   5.5249   7.2664   3.1014   6.7741   4.4025   7.7515   4.3698   25.120   7.8825   26.627   7.7435 -1.506824 11.04971 
1 1 1    2    3   77 o   25.482   5.5857   7.0253   3.1748   5.7765   4.5720   8.1882   4.4119   23.707   8.0611   27.257   7.7342 -3.549877 11.17137 
1 1 1    2    3   78 o   36.126   4.6205   13.988   3.2644   14.537   4.5615   13.413   4.6738   37.224   6.1271   35.028   6.9177 2.195900 9.240993 
1 1 1    2    3   79 o   22.711   5.6057   5.1609   3.1399   5.7989   4.5400   4.5760   4.3472   23.630   8.0328   21.793   7.8212 1.836313 11.21147 
1 1 1    2    3   80 o   38.560   4.2712   15.813   3.2043   13.809   4.4406   17.989   4.6284   35.629   6.4702   41.491   5.5777 -5.861420 8.542474 
1 1 1    2    3   81 o   16.129   5.0331  -0.8342   3.1872  -1.8721   4.4105   0.3003   4.6110   15.046   6.8172   17.212   7.4062 -2.165668 10.06615 
1 1 1    2    3   82 o   23.492   5.5702   5.6180   3.1981   3.3284   4.5106   7.9324   4.5351   20.283   7.8284   26.701   7.9261 -6.418530 11.14035 
1 1 1    2    3   83 o   43.232   3.8037   19.433   3.2542   15.895   4.4547   23.481   4.7652   38.909   5.7246   47.556   5.0100 -8.647572 7.607351 
1 1 1    2    3   84 o   65.167   2.6480   43.471   3.4510   44.093   4.8780   42.848   4.8827   65.645   3.7155   64.688   3.7740 0.9571304 5.296038 
1 1 1    2    3   85 o  133.960   1.9108  181.486   5.1185  179.064   7.1528  184.028   7.3277  133.053   2.6879  134.868   2.7166 -1.815186 3.821656 
1 1 1    2    3   86 o  118.228   2.3759  142.031   5.5798  138.657   7.4317  146.390   8.4475  116.739   3.1830  119.716   3.5281 -2.977234 4.751790 
1 1 1    2    3   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    3   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4    0 o   21.569   3.0003   5.1677   1.1333   5.4887   1.5059   4.7483   1.7211   22.914   3.4424   20.223   4.9149 -0.000000 0.000000 
1 1 1    2    4    1 o  487.032   3.7669  2375.77   36.692  2372.63   51.831  2378.92   51.950  486.710   5.3246  487.354   5.3298 -0.6435852 7.533796 
1 1 1    2    4    2 o  118.673   1.0194  140.833   2.4193  139.605   3.3952  142.100   3.4481  118.148   1.4369  119.199   1.4464 -1.050919 2.038755 
1 1 1    2    4    3 o  129.719   1.0844  168.292   2.8134  167.834   3.9718  168.754   3.9857  129.542   1.5330  129.896   1.5342 -0.3546448 2.168853 
1 1 1    2    4    4 o  389.260   3.0021  1516.89   23.372  1516.97   33.051  1516.81   33.055  389.271   4.2453  389.250   4.2460 0.2066040E-01 6.004246 
1 1 1    2    4    5 o  115.202   1.1155  132.258   2.5254  130.226   3.2683  135.269   3.9786  114.109   1.4321  116.294   1.7106 -2.185127 2.230911 
1 1 1    2    4    6 o  149.837   1.2220  224.495   3.6613  227.575   5.2395  221.557   5.1182  150.841   1.7368  148.833   1.7194 2.007629 2.443949 
1 1 1    2    4    7 o  121.910   1.0577  148.471   2.5771  153.156   3.7322  144.201   3.5630  123.746   1.5080  120.074   1.4837 3.671700 2.115482 
1 1 1    2    4    8 o  131.526   1.1238  172.709   2.9530  179.898   4.2989  166.285   4.0634  134.113   1.6027  128.939   1.5757 5.173584 2.247561 
1 1 1    2    4    9 o   29.708   2.0044   8.9303   1.1650   6.7334   1.6321   11.213   1.6635   25.938   3.1460   33.477   2.4846 -7.538626 4.008827 
1 1 1    2    4   10 f  307.188   2.3759  944.493   14.596  950.274   20.765  938.847   20.521  308.116   3.3697  306.259   3.3503 1.856506 4.751758 
1 1 1    2    4   11 o  203.876   1.6110  415.828   6.5687  417.808   9.3247  413.878   9.2549  204.358   2.2815  203.395   2.2751 0.9631348 3.221982 
1 1 1    2    4   12 o  466.970   3.5971  2185.38   33.595  2185.84   47.519  2184.92   47.501  467.019   5.0875  466.921   5.0866 0.9777832E-01 7.194157 
1 1 1    2    4   13 o  193.170   1.5396  373.282   5.9478  372.433   8.3830  374.143   8.4403  192.949   2.1723  193.391   2.1822 -0.4421387 3.079129 
1 1 1    2    4   14 o  199.577   1.5909  398.402   6.3495  402.676   9.0548  394.267   8.9062  200.629   2.2566  198.524   2.2431 2.105438 3.181775 
1 1 1    2    4   15 o  117.234   1.1207  137.461   2.6275  137.372   3.6927  137.553   3.7394  117.196   1.5754  117.272   1.5943 -0.7667542E-01 2.241398 
1 1 1    2    4   16 o  183.738   1.4848  337.687   5.4561  339.219   7.7360  336.171   7.6962  184.152   2.1004  183.323   2.0991 0.8289795 2.969512 
1 1 1    2    4   17 o  261.142   2.0412  682.228   10.660  677.620   14.959  686.982   15.194  260.246   2.8741  262.037   2.8992 -1.790405 4.082360 
1 1 1    2    4   18 o   92.748   1.1355   86.050   2.1059   87.826   2.9717   84.258   2.9847   93.709   1.5856   91.786   1.6259 1.923515 2.271051 
1 1 1    2    4   19 o  101.569   1.3438  102.890   2.7242   98.894   3.7114  107.557   4.0113   99.437   1.8662  103.701   1.9341 -4.263229 2.687626 
1 1 1    2    4   20 o  331.763   2.5681  1101.21   17.039  1106.51   24.210  1096.02   23.985  332.553   3.6401  330.973   3.6234 1.580414 5.136106 
1 1 1    2    4   21 o  502.698   3.8715  2528.75   38.912  2492.80   54.233  2566.90   55.863  499.021   5.4339  506.376   5.5159 -7.355347 7.742927 
1 1 1    2    4   22 f  291.942   2.4521  853.689   14.199  861.120   18.945  844.168   21.446  293.401   3.2286  290.484   3.6914 2.916748 4.904133 
1 1 1    2    4   23 o  602.844   5.0105  3635.82   59.702  3614.99   78.535  3664.35   91.894  600.867   6.5351  604.821   7.5968 -3.953735 10.02091 
1 1 1    2    4   24 o  397.880   3.1777  1579.82   24.394  1568.19   30.638  1599.96   40.319  395.916   3.8692  399.844   5.0418 -3.927887 6.355402 
1 1 1    2    4   25 o  333.745   2.6810  1106.79   17.174  1088.04   21.370  1140.99   28.856  329.801   3.2399  337.690   4.2726 -7.889343 5.362078 
1 1 1    2    4   26 o  262.196   2.3862  688.063   10.830  688.411   12.504  687.015   21.669  262.352   2.3830  262.039   4.1348 0.3135071 4.772331 
1 1 1    2    4   27 o  191.715   1.8360  366.885   6.0759  366.159   7.0007  369.099   12.232  191.343   1.8294  192.088   3.1839 -0.7456818 3.671998 
1 1 1    2    4   28 o  480.262   4.2747  2311.33   35.599  2313.39   41.141  2305.18   71.013  480.833   4.2782  479.690   7.4020 1.142059 8.549398 
1 1 1    2    4   29 o  339.598   3.0482  1157.06   18.003  1160.18   20.847  1147.89   35.708  340.557   3.0607  338.638   5.2723 1.918884 6.096302 
1 1 1    2    4   30 o  168.111   1.8688  282.653   6.2833  282.653   6.2833  ?   ?   168.111   1.8688  ?   ?       ?      ? 
1 1 1    2    4   31 o   82.578   1.8485   68.336   2.7329   68.491   3.2163   67.932   5.1832   82.753   1.9433   82.403   3.1450 0.3495331 3.696967 
1 1 1    2    4   32 o  144.143   1.6361  208.862   4.0506  209.863   4.6638  205.787   8.1722  144.859   1.6098  143.428   2.8489 1.430435 3.272227 
1 1 1    2    4   33 o  367.408   3.2976  1353.20   21.035  1355.30   24.330  1346.98   41.864  368.059   3.3051  366.756   5.7073 1.302155 6.595257 
1 1 1    2    4   34 f  271.589   3.5032  738.022   19.029  738.022   19.029  ?   ?   271.589   3.5032  ?   ?       ?      ? 
1 1 1    2    4   35 o   83.102   1.9914   69.383   2.7655   69.627   3.1449   68.551   5.8081   83.435   1.8846   82.770   3.5086 0.6652451 3.982708 
1 1 1    2    4   36 o  241.868   2.3299  584.330   10.133  583.030   11.945  587.666   19.137  241.420   2.4739  242.316   3.9489 -0.8959656 4.659808 
1 1 1    2    4   37 o  171.475   1.8317  299.267   5.4641  304.728   6.3535  283.755   10.708  174.548   1.8200  168.402   3.1793 6.146194 3.663395 
1 1 1    2    4   38 o  180.600   1.8694  327.777   5.8784  329.313   6.8141  323.308   11.623  181.450   1.8777  179.750   3.2330 1.700027 3.738734 
1 1 1    2    4   39 o  152.400   1.7909  235.176   4.7263  238.063   5.4743  226.724   9.3671  154.276   1.7742  150.524   3.1115 3.752457 3.581774 
1 1 1    2    4   40 o  332.581   3.0212  1108.37   17.413  1109.09   20.116  1106.23   34.773  332.913   3.0213  332.249   5.2329 0.6633911 6.042490 
1 1 1    2    4   41 o  161.546   1.8285  260.788   5.0471  260.472   5.7883  261.791   10.309  161.368   1.7935  161.725   3.1871 -0.3571167 3.657101 
1 1 1    2    4   42 o  109.241   1.8094  120.870   3.3764  122.240   3.8843  116.636   6.8298  110.544   1.7569  107.939   3.1637 2.604515 3.618839 
1 1 1    2    4   43 o  188.770   1.9127  361.570   6.3591  367.208   7.4380  346.255   12.259  191.583   1.9412  185.956   3.2963 5.626312 3.825446 
1 1 1    2    4   44 o   82.406   2.1116   67.944   3.4801   67.944   3.4801  ?   ?    82.406   2.1116  ?   ?       ?      ? 
1 1 1    2    4   45 o  135.782   1.7106  184.990   3.9753  185.443   4.5670  183.574   8.0760  136.153   1.6771  135.412   2.9820 0.7409210 3.421295 
1 1 1    2    4   46 o  173.212   1.9979  300.195   6.9212  300.195   6.9212  ?   ?   173.212   1.9979  ?   ?       ?      ? 
1 1 1    2    4   47 o   76.595   2.0683   60.413   2.7026   62.035   3.1204   55.544   5.4069   78.739   1.9815   74.452   3.6311 4.286140 4.136590 
1 1 1    2    4   48 o  247.377   2.3200  615.447  10.0000  617.990   11.596  608.068   19.754  248.484   2.3333  246.269   4.0106 2.215225 4.640005 
1 1 1    2    4   49 o  112.187   1.7210  126.017   3.2567  126.045   3.7150  125.924   6.7685  112.244   1.6549  112.130   3.0181 0.1135712 3.442060 
1 1 1    2    4   50 o  326.459   2.9635  1072.84   16.854  1076.86   19.541  1061.19   33.304  327.901   2.9797  325.017   5.1235 2.884674 5.926948 
1 1 1    2    4   51 o   63.770   2.3253   40.664   2.5274   40.586   2.8950   40.917   5.1822   63.675   2.2733   63.865   4.0571 -0.1901779 4.650605 
1 1 1    2    4   52 f  115.762   1.7110  133.574   3.6510  132.650   4.3754  135.693   6.6248  115.132   1.9002  116.392   2.8459 -1.259933 3.421958 
1 1 1    2    4   53 o  117.290   1.8293  137.662   4.2911  137.662   4.2911  ?   ?   117.290   1.8293  ?   ?       ?      ? 
1 1 1    2    4   54 o  164.869   1.6384  271.860   5.3532  270.119   7.0956  274.161   8.1557  164.270   2.1597  165.469   2.4644 -1.199173 3.276861 
1 1 1    2    4   55 o   36.885   3.5133   13.545   2.5498   12.961   3.2905   14.423   4.0338   35.915   4.5809   37.854   5.3281 -1.939297 7.026600 
1 1 1    2    4   56 o  103.688   1.5630  107.593   3.2114  107.932   4.8881  107.336   4.2596  103.823   2.3541  103.552   2.0567 0.2713547 3.125980 
1 1 1    2    4   57 o  153.962   1.4736  237.138   4.5359  243.460   6.5220  231.216   6.3127  155.947   2.0911  151.976   2.0769 3.971069 2.947216 
1 1 1    2    4   58 o  130.919   1.4260  171.576   3.7337  172.267   5.2663  170.878   5.2944  131.185   2.0072  130.654   2.0261 0.5310059 2.852015 
1 1 1    2    4   59 o   49.996   2.4677   25.200   2.4549   27.452   3.4199   22.806   3.5261   52.322   3.2681   47.671   3.6984 4.651150 4.935492 
1 1 1    2    4   60 o   71.311   1.8011   50.937   2.5682   50.728   3.5883   51.155   3.6772   71.163   2.5212   71.460   2.5730 -0.2963715 3.602281 
1 1 1    2    4   61 o   29.968   4.1544   9.3557   2.3979   8.7172   3.3149   10.056   3.4727   28.861   5.9463   31.075   5.8032 -2.214203 8.308791 
1 1 1    2    4   62 o  151.476   1.4683  229.763   4.4482  229.907   6.2654  229.616   6.3162  151.525   2.0675  151.427   2.0856 0.9793091E-01 2.936648 
1 1 1    2    4   63 o   28.534   4.3819   8.5319   2.4281   7.7976   3.3456   9.3492   3.5294   27.213   6.2715   29.855   6.1215 -2.641575 8.763864 
1 1 1    2    4   64 o   92.602   1.5511   85.952   2.8701   87.314   3.9948   84.498   4.1261   93.365   2.1393   91.840   2.2464 1.525795 3.102109 
1 1 1    2    4   65 o   97.026   1.5289   94.257   2.9660   91.801   4.1382   96.852   4.2533   95.727   2.1615   98.325   2.1629 -2.597748 3.057785 
1 1 1    2    4   66 o   33.603   3.9976   12.097   2.5133   16.544   3.5340   7.5455   3.5750   40.510   4.3619   26.696   6.7005 13.81444 7.995160 
1 1 1    2    4   67 f   89.608   1.5921   80.507   2.8522   81.128   3.9901   79.858   4.0787   89.965   2.2176   89.251   2.2850 0.7137375 3.184149 
1 1 1    2    4   68 o  108.734   1.6189  118.672   3.4753  119.362   4.5711  117.726   5.3501  109.133   2.0943  108.336   2.4692 0.7967911 3.237742 
1 1 1    2    4   69 o   36.326   3.5785   13.361   2.5964   12.950   3.5625   13.827   3.7919   35.739   4.9841   36.913   5.1363 -1.174381 7.157015 
1 1 1    2    4   70 o   98.269   1.5717   96.754   3.0869   92.439   4.2847  101.410   4.4511   95.992   2.2318  100.546   2.2135 -4.553017 3.143302 
1 1 1    2    4   71 o   34.866   4.0191   12.649   2.7080   10.475   3.7925   14.911   3.8682   31.442   6.2529   38.290   5.0512 -6.847389 8.038225 
1 1 1    2    4   72 o   55.111   2.5387   30.626   2.7948   28.610   3.8749   32.812   4.0349   53.215   3.6408   57.006   3.5390 -3.790241 5.077404 
1 1 1    2    4   73 o   90.878   1.7472   83.035   3.1732   78.761   4.4620   87.408   4.5135   88.502   2.5209   93.254   2.4200 -4.752190 3.494460 
1 1 1    2    4   74 o   80.556   2.0053   65.606   3.2196   70.995   4.5174   60.042   4.5898   83.961   2.6902   77.152   2.9745 6.808731 4.010569 
1 1 1    2    4   75 o  106.227   1.7425  113.618   3.6998  114.433   5.1538  112.751   5.3145  106.633   2.4166  105.820   2.5111 0.8129883 3.485056 
1 1 1    2    4   76 o   49.832   3.0830   25.417   3.0672   26.639   4.2914   24.142   4.3856   51.097   4.1993   48.568   4.5149 2.529110 6.165943 
1 1 1    2    4   77 o   43.456   3.7042   19.656   3.1967   21.806   4.4633   17.392   4.5807   46.015   4.8498   40.896   5.6003 5.118561 7.408412 
1 1 1    2    4   78 o   20.211   5.3331   2.9406   3.1135   6.0893   4.3910  -0.2434   4.4156   23.964   7.8999   16.458   7.1666 7.506050 10.66623 
1 1 1    2    4   79 o   80.172   2.1066   65.070   3.3778   64.516   4.7796   65.622   4.7742   79.827   2.9937   80.518   2.9647 -0.6905136 4.213290 
1 1 1    2    4   80 o   98.520   1.8656   98.177   3.6716  101.411   5.1275   94.774   5.2599  100.217   2.5582   96.823   2.7162 3.394470 3.731254 
1 1 1    2    4   81 o   63.723   2.5787   41.326   3.2648   47.868   4.7152   35.300   4.5250   68.630   3.4352   58.816   3.8467 9.813622 5.157347 
1 1 1    2    4   82 o   19.285   5.3142   2.4008   3.0788   4.8554   4.4318   0.1112   4.2803   22.112   7.9007   16.458   7.1094 5.653427 10.62850 
1 1 1    2    4   83 f   71.180   2.4196   51.671   3.4404   53.233   4.8003   50.021   4.9335   72.326   3.3185   70.033   3.5222 2.292587 4.839289 
1 1 1    2    4   84 o   72.534   2.5276   53.564   3.6568   51.585   4.9589   55.924   5.4140   71.107   3.4869   73.962   3.6600 -2.855492 5.055130 
1 1 1    2    4   85 o   63.359   3.3466   41.614   4.2406   41.906   6.0201   41.327   5.9744   63.579   4.7344   63.140   4.7311 0.4388351 6.693110 
1 1 1    2    4   86 o  132.450   2.6844  177.746   6.7547  173.254   8.2977  186.570   11.630  130.482   3.1796  134.418   4.3260 -3.935822 5.368829 
1 1 1    2    4   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    4   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5    0 o   39.009   2.2467   14.002   1.3614   13.157   1.4963   18.064   3.2811   36.089   2.0877   41.930   3.9790 0.000000 0.000000 
1 1 1    2    5    1 o  381.474   3.0413  1457.31   23.201  1470.84   33.114  1444.26   32.516  383.211   4.3206  379.737   4.2814 3.473907 6.082598 
1 1 1    2    5    2 o  120.773   1.1363  145.242   2.6923  142.635   3.4691  149.189   4.2690  119.419   1.4525  122.127   1.7478 -2.708015 2.272542 
1 1 1    2    5    3 o  275.945   2.1503  761.985   11.866  756.865   16.668  767.248   16.898  275.005   3.0305  276.884   3.0515 -1.878540 4.300600 
1 1 1    2    5    4 o  379.757   2.9408  1443.40   22.325  1418.55   31.007  1470.14   32.169  376.371   4.1193  383.142   4.1981 -6.771973 5.881539 
1 1 1    2    5    5 o   82.070   0.9851   67.618   1.5958   69.013   2.1061   65.738   2.4453   83.069   1.2677   81.071   1.5081 1.997345 1.970122 
1 1 1    2    5    6 o  108.455   1.0894  117.199   2.3198  115.350   2.9959  119.967   3.6660  107.393   1.3948  109.517   1.6737 -2.124550 2.178704 
1 1 1    2    5    7 o  322.447   2.6903  1042.70   17.218  1056.23   23.059  1025.65   25.885  324.839   3.5494  320.056   4.0438 4.783264 5.380519 
1 1 1    2    5    8 o  170.935   1.4292  287.395   4.6283  277.610   5.6515  307.323   8.0650  166.598   1.6961  175.272   2.3007 -8.673355 2.858351 
1 1 1    2    5    9 o  401.239   3.1997  1607.46   24.753  1594.31   31.055  1630.37   40.991  399.072   3.8909  403.406   5.0807 -4.333984 6.399365 
1 1 1    2    5   10 o  207.683   1.7718  428.392   7.2141  416.394   9.2621  446.896   11.502  204.021   2.2699  211.346   2.7212 -7.324326 3.543666 
1 1 1    2    5   11 o  290.100   2.3237  841.946   13.051  841.271   16.501  843.072   21.330  289.970   2.8453  290.229   3.6746 -0.2589417 4.647436 
1 1 1    2    5   12 o   54.578   1.7777   30.573   1.7072   31.483   2.0035   28.161   3.2621   56.104   1.7855   53.052   3.0745 3.052628 3.555365 
1 1 1    2    5   13 o  446.182   3.5485  1995.99   30.711  2003.23   38.985  1984.14   49.859  447.330   4.3575  445.034   5.6017 2.295532 7.096958 
1 1 1    2    5   14 o  296.909   2.3756  883.187   13.685  886.681   17.379  877.485   22.201  297.705   2.9189  296.113   3.7488 1.591125 4.751137 
1 1 1    2    5   15 o  162.187   1.3936  260.681   4.3274  254.966   5.3624  271.353   7.3276  159.666   1.6793  164.708   2.2244 -5.042633 2.787105 
1 1 1    2    5   16 o  117.399   1.3523  136.033   2.8082  134.018   3.2674  141.727   5.4930  115.761   1.4113  119.036   2.3073 -3.274361 2.704683 
1 1 1    2    5   17 o  291.418   2.6139  850.121   13.190  850.570   15.231  848.774   26.378  291.609   2.6116  291.227   4.5288 0.3816833 5.227821 
1 1 1    2    5   18 o  227.938   2.0800  518.954   8.1776  518.222   9.4201  521.194   16.474  227.629   2.0692  228.248   3.6088 -0.6189575 4.159958 
1 1 1    2    5   19 o  149.619   1.4927  224.579   3.8655  225.269   4.4654  222.515   7.7212  150.085   1.4876  149.154   2.5883 0.9304504 2.985391 
1 1 1    2    5   20 o  258.599   2.3417  668.330   10.462  667.721   12.062  670.182   21.017  258.382   2.3342  258.815   4.0602 -0.4333801 4.683316 
1 1 1    2    5   21 o  683.999   6.0861  4676.80   71.814  4665.01   82.719  4712.88  144.711  682.634   6.0588  685.364   10.557 -2.729492 12.17229 
1 1 1    2    5   22 f  157.069   1.6721  248.115   4.9797  251.110   6.1528  242.427   8.4785  158.455   1.9415  155.683   2.7230 2.772324 3.344273 
1 1 1    2    5   23 o  676.991   6.0224  4588.44   70.489  4583.26   81.308  4604.10  141.424  676.612   6.0084  677.371   10.439 -0.7587280 12.04484 
1 1 1    2    5   24 o  113.325   1.7754  128.438   4.0240  128.438   4.0240  ?   ?   113.325   1.7754  ?   ?       ?      ? 
1 1 1    2    5   25 o  535.789   4.7771  2864.03   44.059  2853.57   50.679  2896.41   89.159  533.994   4.7453  537.585   8.2925 -3.591248 9.554243 
1 1 1    2    5   26 o  216.933   2.0274  472.052   7.6250  473.391   8.8151  468.074   15.195  217.560   2.0259  216.305   3.5125 1.255493 4.054881 
1 1 1    2    5   27 o  264.693   2.9568  700.849   15.653  700.849   15.653  ?   ?   264.693   2.9568  ?   ?       ?      ? 
1 1 1    2    5   28 o  741.904   6.6229  5492.17   84.368  5462.16   96.897  5586.23  171.540  738.414   6.5612  745.394   11.507 -6.979431 13.24585 
1 1 1    2    5   29 o  156.617   2.0416  245.331   6.3950  245.331   6.3950  ?   ?   156.617   2.0416  ?   ?       ?      ? 
1 1 1    2    5   30 o  232.994   2.6602  543.027   12.396  543.027   12.396  ?   ?   232.994   2.6602  ?   ?       ?      ? 
1 1 1    2    5   31 o  478.366   4.2663  2295.91   35.460  2300.00   41.034  2283.84   70.471  479.394   4.2797  477.337   7.3817 2.057526 8.532662 
1 1 1    2    5   32 o  525.702   4.6907  2765.75   42.627  2762.29   49.163  2776.23   85.554  525.309   4.6795  526.095   8.1310 -0.7854614 9.381409 
1 1 1    2    5   33 o  388.063   3.4846  1506.64   23.394  1505.49   26.994  1510.09   46.888  387.888   3.4796  388.239   6.0385 -0.3519897 6.969281 
1 1 1    2    5   34 o  251.606   2.3530  630.167   10.166  627.093   11.675  639.806   20.671  250.382   2.3315  252.830   4.0879 -2.448425 4.706032 
1 1 1    2    5   35 o  132.197   1.8586  175.007   4.8291  175.797   6.2808  173.865   7.5525  132.568   2.3689  131.827   2.8646 0.7402039 3.717190 
1 1 1    2    5   36 f  495.595   4.4290  2462.61   38.021  2463.25   43.914  2460.68   75.985  496.018   4.4267  495.172   7.6726 0.8457947 8.857964 
1 1 1    2    5   37 o  171.986   1.8331  295.858   6.3052  295.858   6.3052  ?   ?   171.986   1.8331  ?   ?       ?      ? 
1 1 1    2    5   38 o  179.446   1.8589  326.051   5.8301  330.260   6.7860  314.189   11.392  181.707   1.8673  177.185   3.2148 4.521652 3.717792 
1 1 1    2    5   39 o  201.638   2.0353  408.822   7.4297  411.500   8.8170  402.265   13.798  202.813   2.1737  200.463   3.4416 2.350189 4.070539 
1 1 1    2    5   40 o   93.146   1.8016   86.601   2.9382   86.367   3.4096   87.275   5.7914   92.918   1.8347   93.375   3.1012 -0.4569244 3.603265 
1 1 1    2    5   41 o  202.320   2.1104  411.394   8.0766  414.838   9.9456  404.724   13.840  203.604   2.4424  201.036   3.4423 2.567688 4.220749 
1 1 1    2    5   42 o  193.915   1.9506  379.503   6.6034  382.845   7.6735  369.963   12.964  195.618   1.9613  192.211   3.3723 3.407669 3.901222 
1 1 1    2    5   43 f  174.032   1.8309  305.910   5.5449  308.837   6.4340  297.462   10.932  175.701   1.8310  172.363   3.1712 3.338226 3.661782 
1 1 1    2    5   44 f  197.236   1.9738  389.232   6.7131  389.040   7.7342  389.819   13.518  197.190   1.9611  197.282   3.4260 -0.9210205E-01 3.947615 
1 1 1    2    5   45 o  160.158   1.7335  258.158   4.8135  259.609   5.5691  253.873   9.5705  161.088   1.7286  159.228   3.0053 1.860535 3.466956 
1 1 1    2    5   46 o  248.429   2.3180  623.533   10.090  629.359   11.751  607.177   19.690  250.761   2.3430  246.098   4.0005 4.663437 4.636097 
1 1 1    2    5   47 o   97.320   1.8008   95.208   2.9238   95.533   3.3227   94.095   6.1548   97.718   1.7001   96.922   3.1751 0.7953568 3.601637 
1 1 1    2    5   48 o  211.652   2.8534  448.585   12.079  448.585   12.079  ?   ?   211.652   2.8534  ?   ?       ?      ? 
1 1 1    2    5   49 o  138.594   1.6377  194.972   3.9744  197.959   4.6338  186.658   7.7302  140.664   1.6471  136.525   2.8311 4.139206 3.275340 
1 1 1    2    5   50 o   98.034   1.7094   94.521   2.9335   92.769   3.3910   99.732   5.8481   96.287   1.7609   99.781   2.9305 -3.493759 3.418814 
1 1 1    2    5   51 o  201.422   1.9797  402.344   6.8049  398.732   7.7855  414.036   14.007  199.607   1.9502  203.237   3.4459 -3.630508 3.959484 
1 1 1    2    5   52 o  134.354   1.6562  178.896   3.7846  177.290   4.3232  184.164   7.8295  133.115   1.6239  135.593   2.8871 -2.478424 3.312450 
1 1 1    2    5   53 o  203.251   1.9831  413.919   6.9963  414.005   8.0887  413.665   13.941  203.381   1.9886  203.120   3.4316 0.2609711 3.966177 
1 1 1    2    5   54 o   72.474   2.0285   50.882   2.5462   49.238   2.9182   56.126   5.2115   70.135   2.0804   74.813   3.4830 -4.678429 4.057046 
1 1 1    2    5   55 o  137.560   1.4329  189.802   3.7017  190.553   4.5205  188.273   6.4495  137.997   1.6379  137.123   2.3517 0.8740540 2.865875 
1 1 1    2    5   56 o   55.557   2.6836   31.148   2.9652   28.117   4.2681   33.975   4.1224   52.918   4.0328   58.197   3.5417 -5.279411 5.367258 
1 1 1    2    5   57 o  207.332   1.8868  430.859   7.7502  432.353   10.289  428.900   11.783  207.773   2.4761  206.891   2.8475 0.8819885 3.773520 
1 1 1    2    5   58 o   25.222   4.6150   6.6094   2.3595   5.4598   3.2330   7.9198   3.4515   22.990   6.6523   27.453   6.3984 -4.463655 9.230000 
1 1 1    2    5   59 o   77.419   1.6940   60.028   2.6228   60.155   3.7262   59.903   3.6925   77.500   2.4040   77.338   2.3873 0.1621475 3.387972 
1 1 1    2    5   60 o  102.279   1.4772  104.727   3.0213  107.138   4.2954  102.366   4.2505  103.445   2.0762  101.113   2.1019 2.331802 2.954386 
1 1 1    2    5   61 o  100.262   1.4684  100.572   2.9423   98.453   4.0689  102.895   4.2598   99.157   2.0517  101.366   2.1012 -2.208626 2.936771 
1 1 1    2    5   62 o   55.768   2.2019   31.344   2.4434   33.047   3.3519   29.411   3.5694   57.404   2.9196   54.133   3.2969 3.271336 4.403819 
1 1 1    2    5   63 o   27.093   4.4650   7.8106   2.4966   10.614   3.4192   4.6088   3.6538   32.417   5.2737   21.768   7.2064 10.64942 8.929915 
1 1 1    2    5   64 o   53.775   2.3304   28.919   2.5011   26.726   3.4172   31.449   3.6704   51.588   3.3120   55.962   3.2794 -4.374725 4.660895 
1 1 1    2    5   65 o  113.716   1.4347  129.559   3.2610  130.018   4.5376  129.069   4.6897  113.928   1.9914  113.504   2.0659 0.4236526 2.869404 
1 1 1    2    5   66 o   59.724   2.1833   35.837   2.6063   37.505   3.7041   34.201   3.6680   61.106   3.0309   58.343   3.1435 2.763142 4.366660 
1 1 1    2    5   67 o  125.624   1.4473  158.064   3.6339  155.983   5.0359  160.324   5.2490  124.766   2.0181  126.482   2.0750 -1.716896 2.894556 
1 1 1    2    5   68 o   72.670   1.8607   53.067   2.7017   55.055   3.7895   51.012   3.8529   74.063   2.5583   71.277   2.7027 2.786201 3.721491 
1 1 1    2    5   69 o   40.893   3.2245   16.943   2.6367   16.531   3.7109   17.362   3.7472   40.387   4.5942   41.398   4.5258 -1.010990 6.448947 
1 1 1    2    5   70 o   92.523   1.6695   85.997   3.0864   88.279   4.3115   83.598   4.4201   93.792   2.2985   91.254   2.4219 2.538551 3.338933 
1 1 1    2    5   71 o   55.428   2.5324   31.132   2.7973   33.389   3.9027   28.748   4.0114   57.529   3.3920   53.327   3.7611 4.201633 5.064737 
1 1 1    2    5   72 o   92.777   1.7257   86.537   3.2012   87.305   4.4889   85.742   4.5666   93.203   2.4081   92.352   2.4724 0.8508682 3.451331 
1 1 1    2    5   73 o   22.840   5.3442   5.3340   2.8471   5.8183   3.9830   4.8280   4.0712   23.566   7.5113   22.115   7.6041 1.450563 10.68839 
1 1 1    2    5   74 o   44.897   3.3582   20.659   3.0142   20.144   4.2825   21.166   4.2432   44.323   4.8311   45.471   4.6658 -1.148125 6.716355 
1 1 1    2    5   75 o   69.472   2.3018   48.871   3.1944   45.990   4.5021   51.791   4.5333   67.387   3.3405   71.556   3.1676 -4.169281 4.603542 
1 1 1    2    5   76 o   49.823   3.1730   25.598   3.1310   29.619   4.4299   21.583   4.4260   53.855   4.1128   45.791   4.8328 8.063503 6.345930 
1 1 1    2    5   77 o   28.484   5.4844   9.0277   3.2088   9.6814   4.6412   8.4291   4.4413   29.436   7.7691   27.533   7.7430 1.903536 10.96876 
1 1 1    2    5   78 o   59.602   2.6913   36.223   3.2052   34.240   4.5001   38.265   4.5665   57.922   3.8846   61.281   3.7258 -3.359207 5.382549 
1 1 1    2    5   79 o   65.018   2.5065   43.076   3.2541   39.996   4.5703   46.243   4.6344   62.625   3.6489   67.412   3.4374 -4.786770 5.013021 
1 1 1    2    5   80 o   69.291   2.3951   48.838   3.3148   50.921   4.6456   46.678   4.7312   70.832   3.2793   67.750   3.4917 3.081795 4.790145 
1 1 1    2    5   81 o   19.701   5.3742   2.8252   3.0952   0.8603   4.3436   4.8522   4.4118   17.297   7.3052   22.105   7.8844 -4.807524 10.74843 
1 1 1    2    5   82 o   26.221   5.5734   7.6580   3.2209   9.5322   4.5594   5.7909   4.5508   29.016   7.7197   23.427   8.0411 5.588839 11.14686 
1 1 1    2    5   83 o   37.979   4.5737   15.611   3.3913   14.076   4.7090   17.264   4.8882   35.646   6.8495   40.311   6.0631 -4.664886 9.147470 
1 1 1    2    5   84 o   68.435   2.8403   48.006   3.8844   47.181   5.3690   48.912   5.6268   67.844   3.9569   69.027   4.0758 -1.182220 5.680600 
1 1 1    2    5   85 o   69.467   3.3148   49.920   4.5952   47.366   6.2489   52.928   6.7809   67.575   4.6237   71.360   4.7511 -3.785721 6.629632 
1 1 1    2    5   86 o   94.093   4.9324   92.453   9.2820   92.453   9.2820  ?   ?    94.093   4.9324  ?   ?       ?      ? 
1 1 1    2    5   87 o   20.549   10.233 -30.6957   16.756 -30.6957   16.756  ?   ?    20.549   10.233  ?   ?       ?      ? 
1 1 1    2    5   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    5   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6    0 o  234.244   3.6767  549.903   17.205  545.248   24.203  554.657   24.463  233.241   5.1941  235.247   5.2051 0.000000 0.000000 
1 1 1    2    6    1 o  245.905   2.7142  605.209   13.349  605.021   18.869  605.397   18.887  245.867   3.8372  245.943   3.8397 -0.7630920E-01 5.428339 
1 1 1    2    6    2 f  436.962   4.2056  1916.17   35.367  1924.09   44.396  1902.40   58.508  438.323   5.0644  435.602   6.7158 2.720673 8.411252 
1 1 1    2    6    3 o  178.659   1.6667  318.973   5.1884  318.645   6.0078  319.934   10.291  178.492   1.6829  178.825   2.8774 -0.3332672 3.333409 
1 1 1    2    6    4 o  333.890   2.9959  1110.00   17.281  1104.21   19.904  1127.73   34.827  332.214   2.9956  335.567   5.1893 -3.353668 5.991864 
1 1 1    2    6    5 o  228.007   2.0616  522.415   8.1824  524.815   9.4835  515.424   16.186  229.062   2.0701  226.952   3.5659 2.110199 4.123172 
1 1 1    2    6    6 o   82.139   1.3499   70.898   2.0384   77.396   2.5077   58.246   3.4993   87.970   1.4253   76.309   2.2929 11.66182 2.699787 
1 1 1    2    6    7 o  137.601   1.3841  188.839   3.1800  188.402   3.6097  190.350   6.7205  137.254   1.3150  137.947   2.4359 -0.6934967 2.768170 
1 1 1    2    6    8 o  225.713   2.0538  505.229   7.9030  501.245   9.0394  518.152   16.281  223.864   2.0190  227.562   3.5772 -3.697983 4.107591 
1 1 1    2    6    9 o  230.893   2.0925  531.732   8.3072  530.220   9.5514  536.429   16.833  230.244   2.0742  231.543   3.6349 -1.299332 4.185043 
1 1 1    2    6   10 o  165.307   1.5630  275.006   4.4621  276.685   5.1531  269.974   8.9210  166.331   1.5490  164.284   2.7151 2.046127 3.125924 
1 1 1    2    6   11 o  484.000   4.3100  2338.71   35.967  2331.85   41.411  2359.77   72.568  482.728   4.2893  485.272   7.4770 -2.544373 8.619967 
1 1 1    2    6   12 o  719.162   6.3987  5184.43   79.637  5182.40   91.927  5190.53  159.435  719.385   6.3892  718.939   11.088 0.4461060 12.79731 
1 1 1    2    6   13 o   60.522   1.7297   37.248   2.0123   39.040   2.5529   34.309   3.2698   62.478   2.0431   58.566   2.7916 3.911648 3.459321 
1 1 1    2    6   14 o  301.528   2.7124  900.245   13.949  891.843   15.952  927.537   28.750  298.605   2.6710  304.452   4.7216 -5.846802 5.424723 
1 1 1    2    6   15 o  295.799   2.6593  869.141   13.476  863.405   15.453  887.354   27.534  293.807   2.6298  297.790   4.6230 -3.983063 5.318599 
1 1 1    2    6   16 f  384.971   3.4286  1483.83   22.873  1484.60   26.422  1481.53   45.688  385.237   3.4294  384.705   5.9380 0.5323486 6.857138 
1 1 1    2    6   17 o  152.671   1.5228  231.779   3.9503  230.594   4.5144  235.653   8.1606  151.848   1.4865  153.494   2.6583 -1.645355 3.045685 
1 1 1    2    6   18 f  362.198   3.2369  1309.68   20.233  1306.70   23.308  1318.77   40.752  361.425   3.2245  362.972   5.6137 -1.546570 6.473895 
1 1 1    2    6   19 o  305.993   2.7458  937.733   14.556  938.706   16.814  934.823   29.077  306.347   2.7443  305.640   4.7567 0.7070923 5.491599 
1 1 1    2    6   20 o  228.291   2.1035  516.876   8.1974  512.856   9.3820  529.846   16.853  226.448   2.0716  230.135   3.6615 -3.687012 4.206914 
1 1 1    2    6   21 o  306.938   2.7675  936.063   14.553  930.030   16.690  955.203   29.728  304.927   2.7367  308.949   4.8111 -4.021301 5.535019 
1 1 1    2    6   22 o  158.689   1.6107  251.622   4.3699  251.396   5.0133  252.338   8.9162  158.548   1.5810  158.831   2.8068 -0.2826843 3.221483 
1 1 1    2    6   23 o  418.237   3.7397  1742.11   26.877  1733.76   30.879  1768.21   54.583  416.284   3.7089  420.190   6.4950 -3.906158 7.479413 
1 1 1    2    6   24 o  110.407   1.5595  123.316   3.1521  125.458   3.7809  118.433   5.7081  112.002   1.6879  108.813   2.6229 3.189217 3.119072 
1 1 1    2    6   25 o  434.611   3.8944  1872.35   28.882  1855.31   33.042  1927.54   59.461  430.601   3.8368  438.620   6.7782 -8.018921 7.788788 
1 1 1    2    6   26 o  459.547   4.1086  2102.66   32.414  2091.17   37.219  2138.74   65.950  457.132   4.0709  461.963   7.1380 -4.831818 8.217286 
1 1 1    2    6   27 o  224.339   2.1009  503.739   8.1286  504.003   9.3677  502.932   16.354  224.479   2.0865  224.198   3.6471 0.2811432 4.201806 
1 1 1    2    6   28 o  158.266   1.6859  248.642   4.5309  246.967   5.1748  254.144   9.3796  157.143   1.6465  159.389   2.9423 -2.246658 3.371705 
1 1 1    2    6   29 o  483.045   4.3068  2340.11   36.093  2343.02   41.729  2331.47   71.916  483.844   4.3123  482.246   7.4563 1.597412 8.613521 
1 1 1    2    6   30 f  525.732   4.6967  2761.54   42.568  2753.39   49.011  2786.59   85.891  524.445   4.6726  527.018   8.1488 -2.573730 9.393405 
1 1 1    2    6   31 o  371.303   3.3454  1376.77   21.435  1373.34   24.692  1387.26   43.180  370.478   3.3325  372.128   5.8018 -1.649750 6.690779 
1 1 1    2    6   32 o  390.546   3.5178  1519.14   23.605  1511.38   27.119  1543.41   47.954  388.634   3.4890  392.458   6.1095 -3.824005 7.035532 
1 1 1    2    6   33 o  394.317   3.5448  1556.84   24.178  1556.57   27.901  1557.67   48.446  394.391   3.5373  394.243   6.1442 0.1478271 7.089674 
1 1 1    2    6   34 o  317.641   2.8897  1009.16   15.881  1008.31   18.325  1011.72   31.828  317.456   2.8862  317.826   5.0071 -0.3695679 5.779390 
1 1 1    2    6   35 o  315.602   2.8766  995.816   15.686  994.468   18.085  999.909   31.513  315.262   2.8683  315.942   4.9872 -0.6800842 5.753153 
1 1 1    2    6   36 o  210.665   2.0635  441.325   7.4530  438.748   8.5516  449.466   15.200  209.429   2.0416  211.901   3.5866 -2.471313 4.126990 
1 1 1    2    6   37 f   98.717   1.8151   96.998   3.0500   96.541   3.4890   98.480   6.2813   98.242   1.7757   99.193   3.1662 -0.9510345 3.630150 
1 1 1    2    6   38 o  239.828   2.2659  577.518   9.4538  579.295   10.950  572.315   18.736  240.620   2.2754  239.037   3.9191 1.582672 4.531710 
1 1 1    2    6   39 o  396.572   3.5766  1572.73   24.438  1568.10   28.130  1586.97   49.345  395.693   3.5545  397.451   6.2077 -1.758087 7.153293 
1 1 1    2    6   40 o  355.824   3.2131  1273.83   19.886  1278.53   23.037  1260.09   39.394  357.339   3.2234  354.309   5.5593 3.029205 6.426204 
1 1 1    2    6   41 o  118.090   1.7392  142.076   3.6081  144.947   4.2195  134.270   6.9589  120.371   1.7527  115.810   3.0045 4.560966 3.478349 
1 1 1    2    6   42 o   89.595   1.9899   81.788   3.2932   84.233   3.9913   76.574   5.8285   91.750   2.1751   87.441   3.3328 4.308296 3.979807 
1 1 1    2    6   43 o  179.436   1.8198  328.141   5.7886  335.249   6.8070  309.572   11.002  183.052   1.8593  175.820   3.1288 7.231247 3.639527 
1 1 1    2    6   44 o  177.799   1.8311  318.561   5.6623  320.750   6.5638  312.195   11.195  179.048   1.8330  176.551   3.1705 2.496490 3.662183 
1 1 1    2    6   45 o  156.314   1.8306  241.882   5.3520  237.076   6.4736  252.259   9.5131  153.917   2.1029  158.710   2.9970 -4.792831 3.661196 
1 1 1    2    6   46 o  130.532   1.6233  170.278   3.6428  170.031   4.1898  171.043   7.3740  130.368   1.6069  130.696   2.8210 -0.3282928 3.246594 
1 1 1    2    6   47 o  148.068   1.7238  223.527   4.6847  230.067   5.6486  209.119   8.3847  151.633   1.8626  144.503   2.9012 7.130646 3.447650 
1 1 1    2    6   48 o  122.347   1.7467  152.503   4.1203  160.814   5.2595  139.298   6.6295  126.760   2.0746  117.935   2.8107 8.825073 3.493395 
1 1 1    2    6   49 o  168.574   1.7553  281.783   5.0816  279.215   5.8308  289.893   10.363  167.046   1.7453  170.103   3.0460 -3.056992 3.510604 
1 1 1    2    6   50 o  154.073   1.7032  238.154   4.5624  238.665   5.2814  236.651   9.0571  154.443   1.7098  153.703   2.9463 0.7405548 3.406498 
1 1 1    2    6   51 o  166.966   1.7518  279.781   5.0887  280.439   5.8933  277.853   10.089  167.408   1.7602  166.525   3.0293 0.8822937 3.503508 
1 1 1    2    6   52 o  197.536   1.9319  388.583   6.6029  386.327   7.6104  395.450   13.280  196.467   1.9368  198.605   3.3433 -2.137115 3.863757 
1 1 1    2    6   53 o  167.734   1.7615  281.488   5.1707  281.207   6.0016  282.297   10.185  167.630   1.7901  167.839   3.0342 -0.2083435 3.522908 
1 1 1    2    6   54 o   49.724   2.8985   26.397   2.4640   28.096   2.8797   21.754   4.7606   52.958   2.7189   46.491   5.1199 6.466724 5.797067 
1 1 1    2    6   55 o   75.771   2.0248   58.807   2.6210   60.044   3.0236   55.067   5.2576   77.451   1.9519   74.091   3.5481 3.360069 4.049522 
1 1 1    2    6   56 o   75.507   1.7867   58.023   2.4826   59.530   2.9970   54.728   4.4320   77.119   1.9431   73.894   2.9989 3.224426 3.573328 
1 1 1    2    6   57 o  219.290   1.9711  481.815   8.5558  481.395   11.316  482.376   13.073  219.211   2.5810  219.370   2.9797 -0.1581726 3.942111 
1 1 1    2    6   58 o  218.865   1.9700  479.449   8.5221  476.341   11.209  483.706   13.120  218.059   2.5701  219.671   2.9862 -1.611435 3.939908 
1 1 1    2    6   59 o  213.891   1.7913  458.197   7.6613  450.159   10.703  466.642   10.971  211.970   2.5247  215.813   2.5418 -3.843094 3.582602 
1 1 1    2    6   60 o  106.442   1.4456  113.456   3.0774  113.216   4.3667  113.693   4.3376  106.330   2.0534  106.555   2.0354 -0.2251511 2.891210 
1 1 1    2    6   61 o   14.392   4.3984  -0.4882   2.3375  -1.2609   3.2405   0.3501   3.3750   13.395   5.9641   15.389   6.4663 -1.993960 8.796837 
1 1 1    2    6   62 o   44.010   2.7746   19.458   2.4379   21.118   3.5077   17.906   3.3908   45.830   3.8268   42.190   4.0185 3.640385 5.549170 
1 1 1    2    6   63 o   86.194   1.6190   74.449   2.7909   74.458   3.9583   74.439   3.9356   86.199   2.2960   86.189   2.2831 0.1000214E-01 3.237985 
1 1 1    2    6   64 o  104.763   1.4635  109.953   3.0663  109.158   4.3091  110.769   4.3643  104.380   2.0641  105.146   2.0754 -0.7661362 2.927067 
1 1 1    2    6   65 o   71.059   1.8554   50.681   2.6358   50.059   3.7685   51.276   3.6880   70.629   2.6678   71.490   2.5794 -0.8615494 3.710874 
1 1 1    2    6   66 o   93.568   1.5824   87.757   2.9603   88.295   4.2478   87.248   4.1278   93.844   2.2632   93.291   2.2123 0.5525513 3.164874 
1 1 1    2    6   67 o   88.785   1.6396   78.757   2.9040   74.784   3.9386   83.490   4.2988   86.346   2.2807   91.224   2.3561 -4.878197 3.279191 
1 1 1    2    6   68 o   19.677   5.0112   3.0672   2.6196   5.2009   3.7930   1.1211   3.6224   22.675   7.3402   16.679   6.8240 5.995670 10.02231 
1 1 1    2    6   69 o   29.089   4.5759   9.1253   2.6107   11.140   3.6510   7.0173   3.7347   32.533   5.8216   25.644   7.0614 6.888784 9.151753 
1 1 1    2    6   70 o  101.650   1.5952  103.669   3.2417  101.271   4.5044  106.246   4.6691  100.434   2.2425  102.866   2.2695 -2.432549 3.190490 
1 1 1    2    6   71 o   96.574   1.7351   93.707   3.3499   90.083   4.6805   97.514   4.7965   94.656   2.4724   98.491   2.4350 -3.834778 3.470127 
1 1 1    2    6   72 o   18.678   5.1424   2.2663   2.8327   3.8068   3.9847   0.6923   4.0278   20.556   7.4770   16.800   7.0619 3.756567 10.28474 
1 1 1    2    6   73 o  115.760   1.6728  134.779   3.8721  137.309   5.5429  132.368   5.4113  116.818   2.3725  114.702   2.3589 2.116882 3.345557 
1 1 1    2    6   74 o   46.173   3.4220   21.917   3.1563   20.856   4.4844   22.958   4.4433   45.029   4.9794   47.317   4.6952 -2.287525 6.843980 
1 1 1    2    6   75 o   82.487   2.0683   68.720   3.4097   70.289   4.9366   67.288   4.7151   83.376   2.9605   81.598   2.8892 1.778313 4.136675 
1 1 1    2    6   76 o   40.265   4.0881   16.788   3.2638   20.111   4.8266   13.989   4.4303   43.992   5.4857   36.538   6.0627 7.454437 8.176112 
1 1 1    2    6   77 o   19.061   5.4246   2.2762   3.1746   2.5609   4.4665   1.9855   4.5131   19.352   7.7052   18.770   7.6379 0.5811462 10.84927 
1 1 1    2    6   78 o   63.600   2.5752   41.218   3.2738   39.356   4.5689   43.184   4.6933   62.112   3.6780   65.088   3.6053 -2.975750 5.150315 
1 1 1    2    6   79 o   77.227   2.2045   60.435   3.4045   59.107   4.7883   61.794   4.8415   76.363   3.1352   78.091   3.0999 -1.728317 4.408996 
1 1 1    2    6   80 o   18.614   5.2639   1.6132   3.1682   4.5055   4.3931  -1.5215   4.5735   21.623   7.8521   15.605   7.0128 6.017773 10.52782 
1 1 1    2    6   81 o   56.604   3.0635   33.248   3.4165   39.844   4.8486   26.743   4.8148   62.385   3.8860   50.823   4.7368 11.56184 6.126902 
1 1 1    2    6   82 o   47.765   3.5467   23.803   3.3819   22.104   4.7640   25.530   4.8017   45.980   5.1806   49.550   4.8453 -3.570740 7.093321 
1 1 1    2    6   83 o   55.085   3.3489   31.517   3.6782   33.121   5.1028   29.781   5.3069   56.640   4.5046   53.531   4.9568 3.108322 6.697844 
1 1 1    2    6   84 o  130.287   2.0043  172.197   5.2046  172.999   7.0830  171.257   7.6732  130.695   2.7098  129.880   2.9539 0.8143158 4.008566 
1 1 1    2    6   85 f   91.731   3.0098   85.952   5.3507   83.102   6.7326   90.837   8.8156   90.024   3.7393   93.438   4.7174 -3.413994 6.019645 
1 1 1    2    6   86 o   54.064   7.6074   23.586   7.4071   11.369   8.2823   72.402   16.556   30.748   10.819   77.381   10.697 -46.63342 15.21486 
1 1 1    2    6   87 o   41.162   14.194   27.679   14.193   27.679   14.193  ?   ?    41.162   14.194  ?   ?       ?      ? 
1 1 1    2    6   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    6   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7    0 o  411.837   6.3626  1700.60   52.352  1698.94   74.003  1702.28   74.070  411.635   8.9985  412.039   8.9978 0.000000 0.000000 
1 1 1    2    7    1 o  169.601   1.9560  287.671   6.6341  290.122   9.4714  285.310   9.2951  170.310   2.7806  168.892   2.7518 1.417984 3.912060 
1 1 1    2    7    2 o  528.141   5.7509  2794.91   60.745  2790.94   85.798  2798.89   86.016  527.767   8.1284  528.516   8.1375 -0.7495117 11.50174 
1 1 1    2    7    3 o  439.936   4.2264  1936.37   35.595  1933.57   44.316  1941.46   59.751  439.556   5.0410  440.315   6.7851 -0.7589111 8.452744 
1 1 1    2    7    4 o  497.949   4.4665  2489.69   39.456  2498.16   46.196  2466.87   75.864  499.656   4.6228  496.243   7.6438 3.413177 8.932954 
1 1 1    2    7    5 o  479.797   4.2909  2293.06   35.623  2281.72   41.066  2327.56   71.604  477.542   4.2997  482.052   7.4270 -4.510468 8.581844 
1 1 1    2    7    6 o  255.606   2.3085  649.317   10.126  645.357   11.622  661.793   20.629  254.019   2.2876  257.192   4.0105 -3.173080 4.617047 
1 1 1    2    7    7 o  539.364   4.8008  2911.92   44.914  2910.72   51.898  2915.48   89.638  539.326   4.8114  539.401   8.3091 -0.7397461E-01 9.601572 
1 1 1    2    7    8 o  333.135   2.9884  1101.04   17.045  1092.44   19.535  1128.46   34.887  330.478   2.9556  335.791   5.1948 -5.312836 5.976721 
1 1 1    2    7    9 o  365.917   3.2657  1337.06   20.644  1334.36   23.796  1345.27   41.506  365.231   3.2576  366.603   5.6609 -1.371735 6.531303 
1 1 1    2    7   10 o   97.019   1.2551   96.594   2.0072   98.568   2.2803   89.804   4.2301   99.279   1.1484   94.758   2.2321 4.521530 2.510183 
1 1 1    2    7   11 o  482.024   4.2984  2311.91   35.580  2298.55   40.858  2353.86   72.381  479.298   4.2622  484.750   7.4658 -5.452087 8.596811 
1 1 1    2    7   12 o  215.769   1.9847  461.280   7.2869  457.374   8.3265  474.060   15.060  213.850   1.9468  217.688   3.4591 -3.837997 3.969352 
1 1 1    2    7   13 o  381.536   3.4073  1451.92   22.400  1447.24   25.780  1466.32   45.254  380.358   3.3889  382.714   5.9122 -2.356659 6.814624 
1 1 1    2    7   14 o   92.289   1.4098   88.567   2.2298   92.034   2.5887   78.597   4.3896   95.932   1.3492   88.646   2.4759 7.285568 2.819674 
1 1 1    2    7   15 o  387.660   3.4568  1502.89   23.178  1501.83   26.741  1506.07   46.472  387.461   3.4508  387.859   5.9909 -0.3982544 6.913638 
1 1 1    2    7   16 o  526.128   4.6926  2756.70   42.413  2742.20   48.720  2802.08   86.195  523.477   4.6535  528.779   8.1503 -5.302673 9.385238 
1 1 1    2    7   17 o  138.817   1.4929  194.150   3.7093  195.944   4.3723  189.545   7.0060  139.974   1.5618  137.661   2.5447 2.313599 2.985735 
1 1 1    2    7   18 o  263.013   2.3852  688.388   10.773  684.958   12.373  699.139   21.905  261.692   2.3640  264.334   4.1434 -2.641998 4.770388 
1 1 1    2    7   19 f  267.257   2.4199  714.701   11.185  714.826   12.906  714.321   22.415  267.334   2.4139  267.181   4.1948 0.1526184 4.839712 
1 1 1    2    7   20 o  420.199   3.7537  1759.91   27.147  1752.51   31.219  1782.86   54.976  418.514   3.7297  421.884   6.5155 -3.369934 7.507478 
1 1 1    2    7   21 o  307.170   2.7687  939.421   14.609  934.965   16.782  953.362   29.685  305.724   2.7446  308.616   4.8094 -2.892303 5.537415 
1 1 1    2    7   22 o  222.875   2.0737  495.514   7.9381  494.187   9.1229  499.650   16.108  222.283   2.0521  223.467   3.6041 -1.183319 4.147336 
1 1 1    2    7   23 o  618.493   5.5107  3827.27   58.844  3819.50   67.816  3850.93  118.380  617.627   5.4900  619.360   9.5566 -1.733459 11.02133 
1 1 1    2    7   24 f  345.084   3.1006  1189.55   18.474  1187.34   21.289  1196.28   37.170  344.508   3.0898  345.660   5.3767 -1.152252 6.201246 
1 1 1    2    7   25 o  258.419   2.3729  665.477   10.532  662.961   12.101  673.336   21.389  257.449   2.3502  259.390   4.1230 -1.940857 4.745784 
1 1 1    2    7   26 f  450.309   4.0361  2013.82   31.096  1998.12   35.629  2064.01   63.701  446.835   3.9868  453.784   7.0189 -6.949066 8.072173 
1 1 1    2    7   27 o  104.084   1.7203  107.423   3.2958  105.985   3.9389  110.778   6.0181  102.939   1.9132  105.229   2.8595 -2.289688 3.440555 
1 1 1    2    7   28 o  217.376   2.1282  470.385   8.2689  467.508   9.7014  478.026   15.811  216.190   2.2437  218.561   3.6171 -2.371063 4.256485 
1 1 1    2    7   29 f  166.060   1.7439  276.702   4.9683  277.512   5.7148  274.196   10.054  166.573   1.7154  165.546   3.0367 1.026978 3.487738 
1 1 1    2    7   30 o  111.413   1.6900  122.840   3.1454  121.772   3.5655  126.590   6.6790  110.342   1.6157  112.483   2.9689 -2.141457 3.380051 
1 1 1    2    7   31 o   32.996   4.4721   11.965   2.4491   12.753   2.8199   9.5468   4.9408   35.694   3.9501   30.298   8.0248 5.395414 8.944280 
1 1 1    2    7   32 o  164.748   1.7553  273.264   5.0083  275.018   5.7924  268.071   9.9687  165.819   1.7466  163.677   3.0453 2.142456 3.510575 
1 1 1    2    7   33 o  126.247   1.8502  162.450   4.5830  182.334   6.1786  138.128   6.8335  135.004   2.2883  117.490   2.9081 17.51421 3.700458 
1 1 1    2    7   34 o  198.700   1.9507  399.734   6.7931  404.883   7.9186  385.383   13.219  201.184   1.9680  196.216   3.3686 4.967636 3.901329 
1 1 1    2    7   35 o  220.288   2.1072  488.678   8.0916  491.814   9.3896  479.631   15.950  221.719   2.1175  218.858   3.6438 2.860367 4.214396 
1 1 1    2    7   36 o   47.426   3.1729   22.501   2.5432   22.462   2.9024   22.629   5.2776   47.369   3.0637   47.484   5.5572 -0.1157837 6.345772 
1 1 1    2    7   37 o  232.010   2.1947  538.490   8.8118  538.061   10.169  539.783   17.653  231.893   2.1927  232.128   3.8025 -0.2340698 4.389389 
1 1 1    2    7   38 o  127.463   1.6562  163.880   3.6193  165.128   4.1668  160.044   7.3045  128.482   1.6216  126.444   2.8884 2.037735 3.312474 
1 1 1    2    7   39 o   60.607   2.4995   37.519   2.5489   38.162   2.9173   35.444   5.2394   61.754   2.3621   59.461   4.4058 2.292423 4.999029 
1 1 1    2    7   40 o  185.310   1.8764  343.741   5.9928  343.747   6.9035  343.720   12.072  185.359   1.8622  185.260   3.2582 0.9956360E-01 3.752804 
1 1 1    2    7   41 o   93.043   1.7737   87.937   3.0434   90.077   3.6782   83.294   5.4193   94.882   1.9383   91.205   2.9709 3.677101 3.547333 
1 1 1    2    7   42 o  104.070   1.7022  107.943   2.9984  107.540   3.4222  109.273   6.2206  103.679   1.6504  104.460   2.9775 -0.7809753 3.404312 
1 1 1    2    7   43 f   63.576   2.3868   40.746   2.5536   40.963   2.9141   40.029   5.3008   63.975   2.2775   63.177   4.1952 0.7983894 4.773522 
1 1 1    2    7   44 o   67.286   2.2229   46.261   2.5552   47.139   2.9458   43.592   5.1348   68.631   2.1461   65.940   3.8935 2.691933 4.445842 
1 1 1    2    7   45 o  174.642   1.7971  305.174   6.2771  305.174   6.2771  ?   ?   174.642   1.7971  ?   ?       ?      ? 
1 1 1    2    7   46 o   87.296   1.8138   75.614   2.6770   75.021   3.0508   77.597   5.5814   86.588   1.7617   88.003   3.1711 -1.414177 3.627623 
1 1 1    2    7   47 o  248.532   2.3234  617.505   9.9861  616.000   11.517  622.064   20.047  248.059   2.3214  249.005   4.0254 -0.9465942 4.646753 
1 1 1    2    7   48 o   81.321   1.9079   65.911   2.6673   65.611   3.0656   66.846   5.4116   80.972   1.8930   81.671   3.3131 -0.6991119 3.815749 
1 1 1    2    7   49 o  116.438   1.6298  134.903   3.2590  134.122   3.7425  137.355   6.6291  115.779   1.6162  117.098   2.8306 -1.319649 3.259503 
1 1 1    2    7   50 o  164.267   1.9411  270.068   6.3773  270.068   6.3773  ?   ?   164.267   1.9411  ?   ?       ?      ? 
1 1 1    2    7   51 o   38.367   3.5285   13.763   2.3832   12.732   2.7327   17.039   4.8705   35.622   3.8358   41.112   5.9234 -5.490658 7.056917 
1 1 1    2    7   52 o  166.798   1.7364  277.630   5.0287  276.624   5.8091  280.638   10.045  166.258   1.7470  167.339   3.0013 -1.080612 3.472772 
1 1 1    2    7   53 f   49.674   2.8044   24.158   2.4051   23.579   2.7576   25.997   4.9164   48.510   2.8424   50.839   4.8353 -2.329334 5.608867 
1 1 1    2    7   54 o  177.133   1.7899  315.543   5.5831  316.979   6.5114  311.557   10.850  177.964   1.8294  176.301   3.0771 1.663757 3.579836 
1 1 1    2    7   55 o  120.915   1.6069  147.425   3.4372  148.611   4.0225  144.216   6.6166  121.862   1.6504  119.968   2.7577 1.893448 3.213808 
1 1 1    2    7   56 o  154.382   1.6803  240.347   4.5816  242.248   5.3567  235.168   8.8421  155.582   1.7215  153.182   2.8862 2.400284 3.360580 
1 1 1    2    7   57 o   53.765   2.3492   28.395   2.4765   26.161   3.1549   31.981   3.9976   51.079   3.0882   56.451   3.5407 -5.372852 4.698310 
1 1 1    2    7   58 o  154.675   1.6112  239.716   4.9310  240.155   6.5180  239.128   7.5401  154.860   2.1045  154.491   2.4403 0.3690338 3.222405 
1 1 1    2    7   59 o   25.531   4.8416   6.9562   2.6901   9.8394   3.6235   3.4159   4.0153   30.649   6.1278   20.412   7.4976 10.23699 9.683193 
1 1 1    2    7   60 o   60.483   2.0587   36.748   2.4820   40.489   3.5284   33.084   3.4919   63.543   2.7764   57.423   3.0405 6.119915 4.117391 
1 1 1    2    7   61 o  113.376   1.4607  128.748   3.3122  129.780   4.6983  127.729   4.6700  113.827   2.0638  112.924   2.0678 0.9030533 2.921460 
1 1 1    2    7   62 o  112.765   1.4879  127.287   3.3534  130.300   4.8494  124.527   4.6422  114.040   2.1262  111.489   2.0819 2.550575 2.975729 
1 1 1    2    7   63 o  216.277   1.8142  469.212   7.8474  466.595   11.068  471.858   11.128  215.671   2.5660  216.884   2.5653 -1.213043 3.628413 
1 1 1    2    7   64 o  193.754   1.6931  376.470   6.5607  377.679   9.3325  375.289   9.2248  194.059   2.4046  193.449   2.3843 0.6104126 3.386262 
1 1 1    2    7   65 o  110.191   1.5161  121.615   3.3379  123.893   4.8492  119.563   4.6015  111.166   2.1811  109.216   2.1066 1.950447 3.032285 
1 1 1    2    7   66 o   76.455   1.8262   58.678   2.7917   56.816   3.9104   60.614   3.9868   75.217   2.5994   77.694   2.5657 -2.477303 3.652369 
1 1 1    2    7   67 o   92.397   1.6356   85.676   3.0223   84.413   4.2800   86.932   4.2683   91.715   2.3333   93.079   2.2928 -1.364075 3.271297 
1 1 1    2    7   68 o   89.490   1.7433   80.492   3.1174   76.732   4.4139   84.233   4.4033   87.394   2.5253   91.586   2.4039 -4.192070 3.486564 
1 1 1    2    7   69 f   63.404   2.2361   40.544   2.8300   37.302   3.9679   43.901   4.0374   60.807   3.2627   66.002   3.0586 -5.194706 4.472151 
1 1 1    2    7   70 o   57.317   2.5522   33.270   2.9212   32.790   4.2331   33.706   4.0363   56.901   3.7197   57.733   3.4957 -0.8315773 5.104497 
1 1 1    2    7   71 o   18.446   5.1909   2.0158   2.9096   3.1410   4.0675   0.8365   4.1639   19.723   7.4822   17.170   7.1971 2.552759 10.38174 
1 1 1    2    7   72 o   50.676   3.0973   26.227   3.1348   26.149   4.3189   26.315   4.5574   50.624   4.2657   50.729   4.4919 -0.1052780 6.194596 
1 1 1    2    7   73 o   22.271   5.6556   4.7161   3.2402   5.6954   4.4761   3.6381   4.6965   23.528   7.9762   21.015   8.0201 2.512978 11.31111 
1 1 1    2    7   74 o   69.740   2.4110   49.276   3.3566   45.244   4.6441   53.686   4.8570   66.737   3.4794   72.742   3.3385 -6.004845 4.822001 
1 1 1    2    7   75 o   88.934   2.0518   80.037   3.6441   84.867   5.1486   75.189   5.1584   91.656   2.8087   86.213   2.9917 5.442947 4.103534 
1 1 1    2    7   76 o  103.909   1.8794  109.010   3.9017  107.961   5.3856  110.169   5.6603  103.404   2.6042  104.414   2.7105 -1.010277 3.758781 
1 1 1    2    7   77 o   52.976   3.1709   28.954   3.3519   27.612   4.8273   30.203   4.6578   51.725   4.6663   54.227   4.2948 -2.501347 6.341847 
1 1 1    2    7   78 o   96.726   1.9490   94.575   3.7633   94.000   5.4840   95.086   5.1738   96.416   2.8439   97.037   2.6659 -0.6204529 3.898091 
1 1 1    2    7   79 o   53.155   3.1768   29.140   3.3738   30.376   4.7468   27.878   4.7961   54.339   4.3678   51.972   4.6142 2.366989 6.353612 
1 1 1    2    7   80 o   63.847   2.9085   41.705   3.6876   40.460   4.9006   43.330   5.5992   62.840   3.8993   64.855   4.3167 -2.015324 5.817060 
1 1 1    2    7   81 o   37.357   4.7899   15.343   3.4686   12.897   4.9418   17.718   4.8696   33.804   7.5068   40.910   5.9516 -7.106033 9.579866 
1 1 1    2    7   82 o   49.917   3.8146   26.153   3.7854   29.621   5.3963   22.792   5.3114   53.319   5.0604   46.516   5.7092 6.802925 7.629105 
1 1 1    2    7   83 o   17.021   5.4400  -1.9478   3.9729  -1.0258   5.8061  -2.7596   5.4479   17.879   7.9714   16.162   7.4049 1.716696 10.88004 
1 1 1    2    7   84 o   32.760   6.4055   12.867   4.4078   15.201   6.0984   10.314   6.3780   36.009   8.5782   29.511   9.5149 6.498049 12.81093 
1 1 1    2    7   85 o   34.990   5.9810   12.462   5.1754   0.9041   6.9129   27.201   7.8066   20.627   8.9742   49.352   7.9091 -28.72454 11.96203 
1 1 1    2    7   86 o   33.306   11.709   15.535   9.6978   15.535   9.6978  ?   ?    33.306   11.709  ?   ?       ?      ? 
1 1 1    2    7   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    7   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8    0 o  154.376   2.6228  238.761   8.0872  235.823   11.377  241.762   11.498  153.414   3.7129  155.337   3.7055 0.000000 0.000000 
1 1 1    2    8    1 o  264.389   2.9183  699.314   15.430  705.232   22.001  693.585   21.646  265.489   4.1434  263.289   4.1107 2.200348 5.836556 
1 1 1    2    8    2 o  419.546   4.5766  1762.55   38.401  1764.95   54.380  1760.15   54.236  419.832   6.4763  419.261   6.4681 0.5709839 9.153111 
1 1 1    2    8    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    8    4 o  576.567   5.4927  3331.98   60.321  3334.81   74.701  3326.66  102.262  577.090   6.4722  576.043   8.8763 1.046814 10.98536 
1 1 1    2    8    5 o   71.674   1.5155   51.375   2.1724   51.375   2.1724  ?   ?    71.674   1.5155  ?   ?       ?      ? 
1 1 1    2    8    6 o  622.320   5.5534  3876.93   60.144  3873.18   69.608  3887.97  119.471  622.033   5.5952  622.606   9.5945 -0.5735474 11.10675 
1 1 1    2    8    7 o  484.266   4.3121  2352.05   36.375  2356.27   42.146  2339.71   72.017  485.265   4.3426  483.267   7.4510 1.998108 8.624153 
1 1 1    2    8    8 o  429.302   3.8352  1836.48   28.382  1828.45   32.662  1861.22   57.349  427.500   3.8201  431.103   6.6515 -3.602448 7.670394 
1 1 1    2    8    9 o  269.078   2.4329  718.852   11.200  713.831   12.833  734.890   22.937  267.150   2.4019  271.006   4.2317 -3.856140 4.865876 
1 1 1    2    8   10 o  247.256   2.2434  610.826   9.5601  610.106   11.009  613.034   19.278  246.982   2.2287  247.530   3.8941 -0.5479584 4.486794 
1 1 1    2    8   11 o  287.576   2.5882  826.256   12.836  825.143   14.785  829.663   25.864  287.219   2.5738  287.934   4.4913 -0.7151184 5.176494 
1 1 1    2    8   12 o  204.788   1.9000  418.139   6.6599  416.879   7.6408  422.124   13.587  204.163   1.8713  205.414   3.3072 -1.251480 3.799908 
1 1 1    2    8   13 o  256.185   2.3160  657.750   10.283  658.924   11.883  654.252   20.518  256.668   2.3149  255.702   4.0121 0.9659119 4.632046 
1 1 1    2    8   14 o  305.588   2.7395  936.430   14.530  938.476   16.805  930.369   28.920  306.298   2.7432  304.878   4.7428 1.419861 5.478976 
1 1 1    2    8   15 f  275.663   2.4965  756.680   11.811  753.277   13.563  767.359   24.027  274.423   2.4712  276.902   4.3385 -2.478790 4.992980 
1 1 1    2    8   16 o  203.688   1.9012  415.608   6.6764  416.186   7.6946  413.850   13.430  203.991   1.8860  203.386   3.3016 0.6051025 3.802323 
1 1 1    2    8   17 o  163.747   1.6736  264.322   4.8101  260.236   5.5719  276.274   9.5297  161.308   1.7271  166.186   2.8672 -4.877670 3.347189 
1 1 1    2    8   18 o  241.815   2.2034  591.385   9.3439  598.471   10.893  571.649   18.179  244.611   2.2266  239.019   3.8029 5.592255 4.406803 
1 1 1    2    8   19 o  480.473   4.2883  2302.78   35.465  2293.78   40.791  2330.67   71.787  478.748   4.2602  482.198   7.4437 -3.450470 8.576582 
1 1 1    2    8   20 f  485.537   4.3256  2363.10   36.417  2364.84   42.086  2357.91   72.651  486.094   4.3290  484.980   7.4901 1.114777 8.651145 
1 1 1    2    8   21 o  159.555   1.6955  252.936   4.7747  251.035   5.5585  258.285   9.3257  158.430   1.7542  160.681   2.9019 -2.251144 3.390968 
1 1 1    2    8   22 o   78.110   1.7983   60.178   2.4189   59.374   2.7762   62.712   4.9291   77.048   1.8016   79.172   3.1129 -2.123581 3.596677 
1 1 1    2    8   23 o  287.884   2.6298  817.928   12.836  808.028   14.631  851.008   26.746  284.209   2.5741  291.559   4.5868 -7.350250 5.259683 
1 1 1    2    8   24 o  209.712   2.1093  442.909   8.3781  449.232   10.347  430.867   14.278  211.917   2.4412  207.507   3.4404 4.409988 4.218529 
1 1 1    2    8   25 o  265.525   2.4281  710.242   11.263  715.316   13.086  695.749   22.118  267.409   2.4469  263.640   4.1948 3.768646 4.856287 
1 1 1    2    8   26 o  174.520   1.7744  305.558   5.3417  306.416   6.1601  302.955   10.725  175.032   1.7597  174.008   3.0817 1.023956 3.548773 
1 1 1    2    8   27 f  128.800   1.7134  167.061   4.1277  169.128   5.0325  162.811   7.2155  130.034   1.9351  127.565   2.8282 2.468788 3.426807 
1 1 1    2    8   28 o   93.006   1.7742   85.034   2.8940   83.463   3.3487   89.669   5.7523   91.348   1.8329   94.664   3.0383 -3.316643 3.548349 
1 1 1    2    8   29 o  127.174   1.7137  160.128   3.8025  158.413   4.3958  165.228   7.5792  125.848   1.7465  128.500   2.9491 -2.651886 3.427446 
1 1 1    2    8   30 o  198.229   1.9489  394.219   6.6610  395.225   7.6794  391.162   13.385  198.772   1.9317  197.686   3.3855 1.086517 3.897790 
1 1 1    2    8   31 o  136.865   1.6603  188.088   3.8887  188.718   4.4682  186.120   7.8956  137.358   1.6265  136.373   2.8949 0.9851532 3.320506 
1 1 1    2    8   32 o   57.891   2.5547   32.600   2.5120   31.782   2.8570   35.389   5.2725   56.356   2.5348   59.426   4.4362 -3.069984 5.109322 
1 1 1    2    8   33 o  214.080   2.0634  454.113   7.5278  449.949   8.6064  467.674   15.531  212.068   2.0292  216.092   3.5936 -4.023621 4.126894 
1 1 1    2    8   34 o  139.448   1.6666  195.189   4.0046  195.774   4.6161  193.406   8.0516  139.896   1.6498  138.999   2.8963 0.8968658 3.333203 
1 1 1    2    8   35 o  165.788   1.8020  273.245   5.3063  271.125   6.1995  279.055   10.261  164.623   1.8829  166.952   3.0731 -2.329605 3.604083 
1 1 1    2    8   36 o   60.671   2.4744   37.486   2.4995   38.000   2.8458   35.750   5.2279   61.623   2.3090   59.718   4.3771 1.905449 4.948846 
1 1 1    2    8   37 o  108.145   1.6980  118.458   3.1386  119.796   3.6116  114.329   6.3436  109.431   1.6502  106.859   2.9682 2.571159 3.396058 
1 1 1    2    8   38 o  100.983   1.7112  102.179   2.9829  102.292   3.4398  101.838   5.9900  101.118   1.7009  100.848   2.9698 0.2694931 3.422413 
1 1 1    2    8   39 o  141.747   1.6774  199.952   4.0619  198.901   4.6535  203.317   8.3244  141.002   1.6502  142.493   2.9210 -1.491150 3.354891 
1 1 1    2    8   40 o  194.647   1.9254  383.865   6.5545  388.811   7.6323  369.967   12.794  197.122   1.9359  192.171   3.3287 4.951324 3.850706 
1 1 1    2    8   41 o  133.426   1.6676  179.469   3.8152  180.691   4.3916  175.709   7.7031  134.391   1.6339  132.462   2.9077 1.929901 3.335295 
1 1 1    2    8   42 o   89.584   1.7723   80.406   2.7326   80.469   3.1464   80.210   5.5124   89.681   1.7542   89.487   3.0800 0.1941147 3.544538 
1 1 1    2    8   43 o   51.492   2.7852   26.352   2.4457   26.135   2.7980   27.053   5.0348   51.087   2.7385   51.898   4.8507 -0.8113708 5.570322 
1 1 1    2    8   44 o  221.198   2.1133  491.663   8.1180  493.197   9.3947  487.142   16.129  221.980   2.1161  220.416   3.6587 1.564468 4.226580 
1 1 1    2    8   45 o  145.654   1.7121  212.812   4.4786  213.340   5.2818  211.461   8.4487  146.014   1.8087  145.295   2.9075 0.7193298 3.424113 
1 1 1    2    8   46 o   84.267   1.9085   72.523   2.7369   73.850   3.1492   68.426   5.5329   85.907   1.8329   82.626   3.3481 3.280334 3.817022 
1 1 1    2    8   47 o   95.593   1.7875   93.661   3.0854   96.714   3.6810   86.448   5.6574   98.305   1.8723   92.882   3.0455 5.423302 3.574958 
1 1 1    2    8   48 o   87.327   1.8281   74.404   2.7282   72.657   3.1128   80.193   5.6659   85.206   1.8266   89.447   3.1672 -4.241043 3.656183 
1 1 1    2    8   49 o   44.024   3.1060   18.170   2.4479   16.732   2.8324   22.416   4.8658   40.848   3.4670   47.200   5.1545 -6.351952 6.212000 
1 1 1    2    8   50 o  204.334   1.9965  418.307   7.0639  418.268   8.1563  418.426   14.130  204.415   1.9950  204.253   3.4589 0.1628113 3.992980 
1 1 1    2    8   51 o  234.851   2.2181  550.950   8.9892  549.052   10.353  556.761   18.118  234.176   2.2106  235.525   3.8463 -1.348953 4.436275 
1 1 1    2    8   52 o  281.940   2.5949  795.345   12.625  793.141   14.544  802.085   25.428  281.390   2.5843  282.490   4.5007 -1.099152 5.189860 
1 1 1    2    8   53 o  108.807   1.6368  117.971   3.1630  117.288   3.6973  119.837   6.1082  108.257   1.7076  109.356   2.7928 -1.098671 3.273510 
1 1 1    2    8   54 o  102.694   1.7058  105.907   3.0264  106.188   3.4928  105.061   6.0621  103.008   1.6954  102.379   2.9606 0.6284332 3.411668 
1 1 1    2    8   55 o   63.138   2.2945   39.442   2.5839   38.802   3.0208   41.186   4.9883   62.239   2.4268   64.038   3.8948 -1.798717 4.588991 
1 1 1    2    8   56 o  220.770   2.1127  486.142   8.0528  483.570   9.2733  494.030   16.239  219.746   2.1100  221.793   3.6608 -2.047241 4.225374 
1 1 1    2    8   57 o   75.547   1.9276   58.529   2.5920   60.194   3.0612   54.312   4.8718   77.533   1.9741   73.560   3.3114 3.972992 3.855219 
1 1 1    2    8   58 o   63.439   2.1554   40.086   2.6650   39.114   3.3874   41.664   4.3173   62.459   2.7117   64.418   3.3510 -1.959682 4.310729 
1 1 1    2    8   59 o  118.775   1.5831  141.419   3.7062  141.785   4.8501  140.906   5.7456  118.979   2.0382  118.571   2.4228 0.4083252 3.166149 
1 1 1    2    8   60 o   35.179   4.0535   12.879   2.7334   13.652   3.6154   11.848   4.1764   36.764   4.9170   33.595   6.4457 3.168407 8.107036 
1 1 1    2    8   61 o   62.466   2.1000   39.136   2.6215   37.039   3.6454   41.383   3.7726   60.732   3.0012   64.200   2.9382 -3.468090 4.200031 
1 1 1    2    8   62 o   31.770   3.9885   10.415   2.4820   10.617   3.4830   10.207   3.5378   32.350   5.3834   31.191   5.8865 1.159399 7.976900 
1 1 1    2    8   63 f   76.326   1.8289   58.498   2.7894   59.615   3.8878   57.314   4.0043   77.084   2.5218   75.569   2.6494 1.515007 3.657742 
1 1 1    2    8   64 o   73.629   1.9028   54.430   2.8008   52.199   3.9204   56.755   4.0029   72.086   2.7192   75.173   2.6624 -3.087059 3.805639 
1 1 1    2    8   65 o  102.433   1.5867  105.181   3.2491  109.647   4.6643  100.972   4.5285  104.546   2.2307  100.321   2.2570 4.224655 3.173360 
1 1 1    2    8   66 o   95.659   1.6579   91.875   3.1695   87.383   4.4633   96.444   4.5015   93.292   2.3921   98.025   2.2961 -4.733223 3.315752 
1 1 1    2    8   67 o   81.721   1.8374   67.392   2.9918   62.300   4.3003   72.169   4.1650   78.695   2.7323   84.748   2.4573 -6.052780 3.674713 
1 1 1    2    8   68 o   66.474   2.2422   44.701   2.9706   42.873   4.3312   46.324   4.0819   65.158   3.3236   67.789   3.0107 -2.630707 4.484497 
1 1 1    2    8   69 o   25.979   5.2152   7.3301   2.8391   6.8470   4.1329   7.7619   3.9069   25.244   7.5814   26.714   7.1636 -1.469604 10.43049 
1 1 1    2    8   70 o   61.065   2.5281   37.750   3.0850   39.578   4.4693   36.085   4.2637   62.475   3.5769   59.655   3.5736 2.819664 5.056193 
1 1 1    2    8   71 o   75.272   2.2522   57.343   3.3887   59.411   4.7853   55.264   4.7994   76.650   3.1215   73.893   3.2475 2.757118 4.504478 
1 1 1    2    8   72 o   49.735   3.3545   25.430   3.3108   21.472   4.5918   29.717   4.7781   45.618   5.0329   53.852   4.4363 -8.233917 6.709037 
1 1 1    2    8   73 o   73.724   2.4220   55.174   3.5695   55.586   5.1351   54.789   4.9653   73.975   3.4708   73.473   3.3790 0.5025558 4.843979 
1 1 1    2    8   74 o   61.316   2.9009   38.449   3.5567   38.435   4.9794   38.464   5.0820   61.318   4.0603   61.313   4.1443 0.5084991E-02 5.801837 
1 1 1    2    8   75 o   30.355   5.4898   10.518   3.4420   13.545   4.7774   7.2514   4.9634   35.005   7.0715   25.705   8.3991 9.299561 10.97955 
1 1 1    2    8   76 o   45.926   3.8592   21.979   3.5435   21.901   5.0726   22.053   4.9520   45.820   5.5354   46.032   5.3789 -0.2123070 7.718352 
1 1 1    2    8   77 o   32.846   5.3884   12.095   3.4796   10.998   4.8846   13.225   4.9579   31.231   7.8282   34.460   7.4066 -3.228634 10.77671 
1 1 1    2    8   78 o   28.055   5.7289   8.9631   3.5130   11.418   4.8291   6.2033   5.1200   31.798   7.6707   24.311   8.5112 7.486967 11.45776 
1 1 1    2    8   79 o   39.479   4.7122   16.889   3.6330   18.729   5.3067   15.266   4.9843   41.871   6.3370   37.088   6.9758 4.782677 9.424406 
1 1 1    2    8   80 o   34.976   5.2706   13.546   3.6756   18.567   5.3492   9.0547   5.0590   41.755   6.4055   28.196   8.3718 13.55890 10.54118 
1 1 1    2    8   81 o   52.176   3.8348   28.610   3.9992   28.356   5.7407   28.849   5.5744   51.902   5.5304   52.451   5.3139 -0.5493279 7.669564 
1 1 1    2    8   82 o   34.521   5.9091   13.741   4.0318   15.166   5.9727   12.548   5.4648   36.159   8.4103   32.884   8.3027 3.274632 11.81812 
1 1 1    2    8   83 o   24.616   6.4710   5.9308   4.4637   2.3428   6.5904   8.9718   6.0673   21.391   9.0145   27.840   9.2862 -6.448895 12.94197 
1 1 1    2    8   84 o   55.085   5.0541   33.948   5.4610   36.442   7.2715   30.720   8.2706   58.048   6.2633   52.122   7.9339 5.926064 10.10824 
1 1 1    2    8   85 o   25.822   8.1237   1.8008   9.2580   10.367   11.427 -14.5671   15.795   29.393   12.089   22.250   10.855 7.142874 16.24735 
1 1 1    2    8   86 o   81.457   11.399   87.750   18.571   87.750   18.571  ?   ?    81.457   11.399  ?   ?       ?      ? 
1 1 1    2    8   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2    9    0 o   84.382   2.3748   71.599   3.9859   66.002   5.6013   77.340   5.6734   81.009   3.4709   87.754   3.2422 0.000000 0.000000 
1 1 1    2    9    1 o  249.866   2.7725  624.660   13.854  619.247   19.429  630.258   19.759  248.766   3.9050  250.967   3.9366 -2.200638 5.544935 
1 1 1    2    9    2 o  252.407   2.7988  637.508   14.129  639.080   20.042  635.955   19.920  252.716   3.9654  252.098   3.9509 0.6180420 5.597656 
1 1 1    2    9    3 o  235.236   2.6262  553.594   12.354  559.317   17.635  548.080   17.312  236.429   3.7295  234.043   3.6984 2.385956 5.252383 
1 1 1    2    9    4 o  289.345   3.1870  837.873   18.442  843.427   26.232  832.445   25.933  290.292   4.5182  288.397   4.4961 1.894806 6.374035 
1 1 1    2    9    5 o  233.264   2.2615  546.424   10.036  551.132   12.434  537.625   16.997  234.727   2.6486  231.801   3.6664 2.925797 4.522998 
1 1 1    2    9    6 o   89.962   1.4626   80.940   2.6315   80.940   2.6315  ?   ?    89.962   1.4626  ?   ?       ?      ? 
1 1 1    2    9    7 o  540.166   4.8175  2928.63   45.431  2934.00   52.703  2913.08   89.628  541.393   4.8674  538.940   8.3152 2.452271 9.635016 
1 1 1    2    9    8 o  345.487   3.0974  1193.69   18.550  1192.80   21.426  1196.36   37.070  345.299   3.1025  345.675   5.3619 -0.3752136 6.194814 
1 1 1    2    9    9 o  282.876   2.5564  797.922   12.453  795.321   14.328  805.959   25.181  281.976   2.5406  283.776   4.4368 -1.799927 5.112721 
1 1 1    2    9   10 o  390.359   3.4921  1521.52   23.537  1517.74   27.121  1533.06   47.374  389.480   3.4817  391.237   6.0544 -1.757050 6.984164 
1 1 1    2    9   11 o  196.573   1.9532  388.552   7.2211  392.541   8.8449  380.579   12.505  198.105   2.2324  195.041   3.2057 3.063965 3.906424 
1 1 1    2    9   12 o  358.186   3.2021  1288.07   19.960  1292.14   23.122  1276.17   39.538  359.381   3.2170  356.992   5.5376 2.388947 6.404245 
1 1 1    2    9   13 o  182.865   1.7686  331.043   5.4454  328.151   6.1930  340.898   11.433  181.137   1.7095  184.594   3.0968 -3.456116 3.537261 
1 1 1    2    9   14 o  162.570   1.6354  262.701   4.4748  261.304   5.0925  267.432   9.3735  161.639   1.5753  163.501   2.8665 -1.861923 3.270825 
1 1 1    2    9   15 o  171.204   1.7022  291.969   4.9285  290.908   5.6228  295.486   10.238  170.549   1.6485  171.859   2.9786 -1.310242 3.404365 
1 1 1    2    9   16 o  162.253   1.8429  255.150   5.6115  240.889   6.7577  286.825   10.071  155.187   2.1773  169.320   2.9739 -14.13347 3.685759 
1 1 1    2    9   17 o  218.130   2.0334  477.604   7.6703  479.189   8.8577  472.853   15.337  218.880   2.0234  217.380   3.5277 1.500153 4.066771 
1 1 1    2    9   18 o  316.018   2.8543  997.416   15.545  995.338   17.896  1003.80   31.368  315.420   2.8369  316.616   4.9537 -1.195496 5.708516 
1 1 1    2    9   19 o   76.146   1.7417   57.438   2.1834   57.015   2.4617   58.998   4.7278   75.503   1.6302   76.790   3.0784 -1.287231 3.483382 
1 1 1    2    9   20 o  169.637   1.7085  290.522   5.0052  293.184   5.7848  282.595   9.9834  171.212   1.6894  168.063   2.9701 3.149216 3.416965 
1 1 1    2    9   21 o  246.409   2.2881  601.436   9.5911  596.013   10.957  619.218   19.839  244.097   2.2443  248.722   3.9881 -4.625214 4.576269 
1 1 1    2    9   22 o  340.873   3.0718  1162.18   18.094  1161.03   20.865  1165.66   36.334  340.637   3.0627  341.109   5.3259 -0.4724731 6.143682 
1 1 1    2    9   23 f  152.355   1.6586  230.279   4.2815  228.604   4.8843  235.837   8.8962  151.183   1.6154  153.526   2.8973 -2.343170 3.317196 
1 1 1    2    9   24 o  256.506   2.3616  660.102   10.504  661.736   12.145  655.246   20.930  257.190   2.3610  255.822   4.0908 1.368149 4.723219 
1 1 1    2    9   25 o  200.286   1.9405  401.949   6.7114  402.505   7.7410  400.266   13.468  200.596   1.9295  199.977   3.3675 0.6190796 3.881076 
1 1 1    2    9   26 o  110.141   1.8355  118.741   3.9261  111.076   4.9223  132.144   6.5090  105.367   2.3358  114.914   2.8321 -9.546577 3.671063 
1 1 1    2    9   27 o  146.930   1.7629  218.102   4.8925  222.537   6.0343  209.593   8.3582  149.147   2.0229  144.714   2.8878 4.432632 3.525885 
1 1 1    2    9   28 o   82.897   1.8632   67.445   2.5843   66.384   2.9266   71.204   5.5068   81.462   1.7963   84.333   3.2649 -2.870987 3.726443 
1 1 1    2    9   29 o  215.193   2.0615  464.746   7.6580  465.924   8.8341  461.186   15.361  215.798   2.0468  214.587   3.5791 1.211075 4.123055 
1 1 1    2    9   30 o   39.978   3.5861   16.503   2.3335   16.862   2.6400   15.222   4.9896   41.037   3.2165   38.918   6.4105 2.119637 7.172175 
1 1 1    2    9   31 o   52.024   2.9053   27.407   2.4420   27.610   2.7448   26.635   5.3481   52.524   2.6130   51.524   5.1899 0.9991531 5.810522 
1 1 1    2    9   32 o   59.423   2.5115   35.649   2.4652   35.870   2.7925   34.868   5.2474   59.871   2.3322   58.975   4.4488 0.8958092 5.023060 
1 1 1    2    9   33 o  115.004   1.7023  133.191   3.2831  133.891   3.7406  130.843   6.8504  115.690   1.6167  114.317   2.9962 1.373619 3.404572 
1 1 1    2    9   34 o  280.384   2.5833  786.911   12.500  786.160   14.406  789.197   25.144  280.251   2.5702  280.517   4.4818 -0.2658081 5.166500 
1 1 1    2    9   35 o  156.028   1.7017  245.871   4.6172  248.176   5.3553  239.193   9.1137  157.501   1.7001  154.555   2.9484 2.945984 3.403405 
1 1 1    2    9   36 o  217.249   2.0928  470.739   7.7972  468.959   8.9525  476.331   15.868  216.480   2.0677  218.018   3.6392 -1.537567 4.185652 
1 1 1    2    9   37 o  194.971   1.9829  383.223   7.0306  386.936   8.3763  374.370   12.934  196.633   2.1299  193.308   3.3453 3.325394 3.965832 
1 1 1    2    9   38 o  148.934   1.7010  223.325   4.3801  224.623   5.0609  219.451   8.7431  149.838   1.6888  148.030   2.9531 1.808136 3.401929 
1 1 1    2    9   39 o   63.127   2.3345   40.796   2.5604   41.727   2.9791   38.165   5.0081   64.566   2.3071   61.689   4.0592 2.877377 4.669014 
1 1 1    2    9   40 o   69.948   2.2334   49.950   2.6464   50.803   3.0379   47.266   5.3892   71.246   2.1320   68.650   3.9251 2.595375 4.466758 
1 1 1    2    9   41 o  108.817   1.7149  121.416   3.1884  124.200   3.6799  113.031   6.3861  111.414   1.6515  106.219   3.0061 5.195183 3.429837 
1 1 1    2    9   42 o   96.852   1.7569   94.700   2.9025   95.429   3.3338   92.419   5.8997   97.659   1.7069   96.044   3.0714 1.615059 3.513786 
1 1 1    2    9   43 o  149.611   1.7031  225.358   4.4289  226.665   5.1311  221.540   8.7712  150.510   1.7046  148.713   2.9490 1.797333 3.406219 
1 1 1    2    9   44 o  108.804   1.7263  115.909   3.1698  113.719   3.6002  123.462   6.6856  106.606   1.6885  111.003   3.0114 -4.397263 3.452529 
1 1 1    2    9   45 o   66.477   2.2859   43.921   2.5986   43.576   2.9768   45.027   5.3270   65.974   2.2560   66.981   3.9765 -1.007278 4.571868 
1 1 1    2    9   46 o   67.762   2.2498   46.101   2.6219   46.175   3.0187   45.874   5.2905   67.913   2.2225   67.611   3.9124 0.3022003 4.499608 
1 1 1    2    9   47 o  116.606   1.6875  136.853   3.3936  137.540   3.9156  134.779   6.8030  117.238   1.6699  115.973   2.9330 1.264328 3.375086 
1 1 1    2    9   48 o  177.715   1.8253  313.253   5.5912  310.291   6.4263  322.480   11.342  176.077   1.8249  179.353   3.1619 -3.275940 3.650675 
1 1 1    2    9   49 o  117.341   1.7033  137.250   3.5875  136.450   4.2206  139.332   6.8102  116.765   1.8073  117.917   2.8877 -1.152451 3.406663 
1 1 1    2    9   50 o   54.179   2.4439   26.696   2.4940   21.800   2.9762   38.242   4.5706   46.629   3.1913   61.730   3.7021 -15.10109 4.887768 
1 1 1    2    9   51 o  115.646   1.6606  135.061   3.3671  136.296   3.9222  131.600   6.5653  116.702   1.6804  114.591   2.8647 2.110779 3.321162 
1 1 1    2    9   52 o  123.081   1.6356  150.958   3.5022  150.193   4.0483  153.232   6.9819  122.508   1.6523  123.654   2.8232 -1.145821 3.271116 
1 1 1    2    9   53 o  100.516   1.6954  102.168   3.0240  103.317   3.5484   99.119   5.7800  101.599   1.7463   99.432   2.9065 2.166298 3.390769 
1 1 1    2    9   54 o  140.014   1.6561  198.288   4.0765  200.423   4.7578  192.394   7.9061  141.505   1.6811  138.522   2.8537 2.983749 3.312104 
1 1 1    2    9   55 o   99.099   1.8371   98.321   3.6412   98.321   3.6412  ?   ?    99.099   1.8371  ?   ?       ?      ? 
1 1 1    2    9   56 o  148.930   1.6747  221.995   4.3960  221.704   5.1221  222.810   8.5653  148.817   1.7209  149.044   2.8734 -0.2271729 3.349348 
1 1 1    2    9   57 o  120.445   1.7597  143.098   4.0327  138.167   4.9474  152.862   6.9614  117.443   2.1063  123.447   2.8196 -6.003708 3.519475 
1 1 1    2    9   58 o  123.288   1.5069  151.160   3.6082  147.690   4.5603  156.968   5.9001  121.437   1.8777  125.139   2.3574 -3.702217 3.013814 
1 1 1    2    9   59 o  123.026   1.5931  151.726   3.8828  151.778   5.1504  151.657   5.9098  123.071   2.0925  122.981   2.4027 0.8989716E-01 3.186144 
1 1 1    2    9   60 o  104.652   1.7080  109.619   3.5644   98.292   4.9296  122.029   5.1599   98.989   2.4900  110.316   2.3387 -11.32693 3.416067 
1 1 1    2    9   61 o   55.411   2.3916   30.878   2.6500   31.673   3.7827   30.112   3.7135   56.112   3.3707   54.709   3.3939 1.402985 4.783273 
1 1 1    2    9   62 o  111.247   1.5282  124.114   3.4002  123.605   4.7952  124.629   4.8221  111.018   2.1596  111.476   2.1628 -0.4584122 3.056440 
1 1 1    2    9   63 o   52.008   2.6048   27.293   2.7047   27.448   3.7223   27.120   3.9366   52.178   3.5669   51.838   3.7970 0.3401833 5.209655 
1 1 1    2    9   64 o   76.610   1.9359   58.991   2.9640   56.005   4.1609   62.068   4.2233   74.634   2.7875   78.586   2.6870 -3.951515 3.871757 
1 1 1    2    9   65 o   31.499   4.5053   10.598   2.7393   11.659   3.8868   9.5502   3.8613   33.173   6.0854   29.826   6.6453 3.347523 9.010678 
1 1 1    2    9   66 o   60.588   2.4438   37.124   2.9565   34.611   4.1690   39.667   4.1935   58.504   3.5630   62.672   3.3456 -4.168293 4.887508 
1 1 1    2    9   67 o   33.747   4.5462   12.197   2.9561   12.536   4.2152   11.869   4.1468   34.227   6.3951   33.267   6.4632 0.9600029 9.092317 
1 1 1    2    9   68 f   41.512   3.8642   18.260   3.1170   21.230   4.2027   14.629   4.6470   45.552   4.6131   37.472   6.2006 8.079578 7.728396 
1 1 1    2    9   69 o   67.649   2.4931   46.567   3.3584   48.491   4.6029   44.375   4.9113   69.201   3.3257   66.097   3.7152 3.104004 4.986295 
1 1 1    2    9   70 o   27.994   5.4115   8.7390   3.2850   5.1611   4.7753   11.953   4.5262   22.978   8.2021   33.009   7.0614 -10.03127 10.82298 
1 1 1    2    9   71 o   65.473   2.6878   43.732   3.5136   42.668   5.0813   44.708   4.8637   64.668   3.9288   66.279   3.6691 -1.611908 5.375670 
1 1 1    2    9   72 o   55.798   3.1343   31.977   3.4934   30.582   4.9829   33.324   4.8988   54.557   4.5667   57.039   4.2943 -2.481705 6.268665 
1 1 1    2    9   73 o   56.649   3.1293   33.040   3.5417   32.153   5.0785   33.880   4.9417   55.865   4.5454   57.433   4.3022 -1.568420 6.258514 
1 1 1    2    9   74 o   56.820   3.1802   32.879   3.5855   39.263   5.3540   27.688   4.8281   61.828   4.3297   51.812   4.6592 10.01583 6.360412 
1 1 1    2    9   75 o   34.095   5.4113   13.047   3.6223   10.294   5.0949   15.860   5.1509   30.157   8.2229   38.032   7.0365 -7.875071 10.82255 
1 1 1    2    9   76 o   50.020   3.6987   26.366   3.6393   21.382   5.2001   31.150   5.0949   45.118   5.7627   54.923   4.6383 -9.804382 7.397472 
1 1 1    2    9   77 o   46.741   4.1471   23.109   3.8704   22.319   5.5653   23.848   5.3863   45.880   6.0652   47.602   5.6576 -1.722092 8.294271 
1 1 1    2    9   78 o   16.427   5.2801  -2.2520   3.8029  -2.5941   5.3351  -1.8986   5.4222   16.126   7.3632   16.727   7.5698 -0.6002083 10.56020 
1 1 1    2    9   79 o   31.147   5.7464   11.024   3.8777   16.528   5.5483   5.7680   5.4216   38.414   7.4888   23.879   8.7180 14.53494 11.49287 
1 1 1    2    9   80 o   27.222   6.4493   8.4299   4.1357   8.7701   5.6380   8.0335   6.0851   27.641   8.9493   26.803   9.2888 0.8378220 12.89856 
1 1 1    2    9   81 f   20.630   6.1607   1.9551   4.3703   1.3385   6.1218   2.5960   6.2409   20.033   8.5741   21.226   8.8488 -1.192749 12.32138 
1 1 1    2    9   82 o   35.064   6.3317   14.703   4.5572   18.550   6.4103   10.773   6.4800   40.068   8.2809   30.061   9.5806 10.00757 12.66335 
1 1 1    2    9   83 o   37.965   7.4189   19.137   5.8609   17.130   8.4731   20.978   8.1155   35.608   10.888   40.322   10.080 -4.714264 14.83773 
1 1 1    2    9   84 o   36.122   8.5109   18.290   7.9175   9.0710   11.678   26.134   10.771   28.819   12.065   43.425   12.007 -14.60573 17.02189 
1 1 1    2    9   85 o   31.363   13.707   13.573   16.275   13.573   16.275  ?   ?    31.363   13.707  ?   ?       ?      ? 
1 1 1    2   10    0 o  452.250   7.0057  2053.48   63.296  2065.28   90.018  2041.93   89.017  453.532   9.9347  450.967   9.8802 0.000000 0.000000 
1 1 1    2   10    1 o  246.197   2.7543  606.547   13.561  601.255   19.027  612.010   19.333  245.106   3.8814  247.287   3.9089 -2.181000 5.508605 
1 1 1    2   10    2 o   81.513   2.6495   66.468   4.3193   66.468   4.3193  ?   ?    81.513   2.6495  ?   ?       ?      ? 
1 1 1    2   10    3 o  420.409   4.5990  1771.45   38.669  1774.33   54.758  1768.59   54.615  420.749   6.5072  420.069   6.5007 0.6798401 9.197954 
1 1 1    2   10    4 o  387.632   4.2452  1505.37   32.909  1516.68   46.883  1494.38   46.205  389.065   6.0251  386.198   5.9820 2.866211 8.490389 
1 1 1    2   10    5 o  126.205   1.4965  160.341   3.4941  162.048   4.2180  156.608   6.2374  127.289   1.6569  125.122   2.4925 2.166702 2.992985 
1 1 1    2   10    6 o  248.796   2.4111  621.456   11.387  626.019   14.071  612.793   19.386  250.150   2.8125  247.443   3.9172 2.706863 4.822276 
1 1 1    2   10    7 o  243.092   2.2332  590.309   9.3951  589.362   10.840  593.167   18.834  242.734   2.2330  243.450   3.8681 -0.7154999 4.466313 
1 1 1    2   10    8 o  141.151   1.5083  199.249   3.5102  199.221   3.9668  199.351   7.5358  141.138   1.4053  141.164   2.6692 -0.2600098E-01 3.016509 
1 1 1    2   10    9 o  328.065   2.9566  1072.45   16.703  1067.77   19.213  1086.94   33.802  326.687   2.9406  329.443   5.1302 -2.755829 5.913232 
1 1 1    2   10   10 o  112.237   1.4179  127.547   2.5865  128.677   2.9142  123.352   5.6145  113.431   1.2846  111.044   2.5281 2.387123 2.835725 
1 1 1    2   10   11 o  517.144   4.6171  2678.60   41.348  2676.18   47.737  2685.87   82.739  516.997   4.6167  517.292   7.9973 -0.2947998 9.234245 
1 1 1    2   10   12 o  178.604   1.8490  322.059   6.2151  328.017   7.6343  310.349   10.702  181.088   2.1079  176.119   3.0384 4.969772 3.697949 
1 1 1    2   10   13 o  115.580   1.4848  133.212   2.7897  132.918   3.1345  134.333   6.1188  115.284   1.3595  115.877   2.6402 -0.5935745 2.969671 
1 1 1    2   10   14 o  222.486   2.0844  494.113   7.9262  493.044   9.0895  497.508   16.194  222.016   2.0470  222.955   3.6316 -0.9390259 4.168765 
1 1 1    2   10   15 o  274.013   2.5144  741.646   11.671  733.186   13.300  769.973   24.336  270.720   2.4563  277.307   4.3880 -6.586884 5.028728 
1 1 1    2   10   16 f  312.205   2.8291  971.872   15.172  968.155   17.433  983.481   30.806  311.067   2.8021  313.342   4.9157 -2.275208 5.658264 
1 1 1    2   10   17 o  313.188   2.8378  977.449   15.257  973.144   17.523  990.941   31.020  311.863   2.8094  314.513   4.9314 -2.650360 5.675552 
1 1 1    2   10   18 o  123.492   1.5727  153.813   3.4103  155.201   3.9753  149.943   6.6365  124.567   1.5957  122.417   2.7106 2.150826 3.145408 
1 1 1    2   10   19 o  372.015   3.3429  1385.15   21.482  1383.80   24.769  1389.22   43.154  371.824   3.3307  372.205   5.7971 -0.3802490 6.685781 
1 1 1    2   10   20 o  149.088   1.6706  224.655   4.4463  227.493   5.2374  217.331   8.4136  150.808   1.7364  147.368   2.8546 3.440384 3.341283 
1 1 1    2   10   21 o  241.561   2.2439  586.019   9.3743  587.940   10.826  580.264   18.741  242.415   2.2329  240.707   3.8930 1.708344 4.487891 
1 1 1    2   10   22 f  388.269   3.4837  1514.39   23.466  1517.31   27.137  1505.70   46.727  389.270   3.4856  387.267   6.0329 2.002594 6.967407 
1 1 1    2   10   23 o  234.046   2.1858  550.704   8.8687  553.056   10.257  543.739   17.653  235.106   2.1814  232.986   3.7885 2.119995 4.371588 
1 1 1    2   10   24 o  193.814   1.8977  374.141   6.2840  372.469   7.2010  379.480   12.868  192.954   1.8660  194.673   3.3049 -1.719437 3.795342 
1 1 1    2   10   25 o  136.322   1.7997  181.361   4.6558  172.098   5.6762  200.409   8.1394  131.148   2.1640  141.495   2.8762 -10.34599 3.599395 
1 1 1    2   10   26 o   22.319   4.6395   5.6277   2.2237   6.9254   2.5091   0.8771   4.8008   25.839   5.0349   18.798   7.7941 7.040676 9.278927 
1 1 1    2   10   27 o  141.641   1.6372  201.428   3.9530  202.044   4.5336  199.477   8.0734  142.119   1.5950  141.163   2.8596 0.9559479 3.274365 
1 1 1    2   10   28 o   45.321   3.0495   20.460   2.2587   20.365   2.5415   20.819   4.9267   45.103   2.8174   45.539   5.4094 -0.4356995 6.099080 
1 1 1    2   10   29 o   96.042   1.8013   95.001   3.0396   98.140   3.5675   86.686   5.8062   99.043   1.8010   93.041   3.1202 6.001884 3.602674 
1 1 1    2   10   30 f  153.945   1.7029  237.681   4.4696  238.126   5.1250  236.266   9.1349  154.281   1.6609  153.608   2.9735 0.6739197 3.405891 
1 1 1    2   10   31 o   27.427   4.9281   6.7564   2.3305   5.8441   2.6204   10.210   5.0981   23.643   5.6171   31.210   8.0990 -7.566647 9.856253 
1 1 1    2   10   32 o  158.714   1.7226  255.241   4.7599  258.526   5.5292  245.837   9.3546  160.749   1.7198  156.679   2.9853 4.069962 3.445246 
1 1 1    2   10   33 o  182.031   1.8661  332.419   5.8400  333.076   6.7229  330.397   11.789  182.453   1.8424  181.610   3.2457 0.8426056 3.732111 
1 1 1    2   10   34 o   34.608   4.3910   13.041   2.4045   13.614   2.7221   11.006   5.1294   36.854   3.6930   32.362   7.9677 4.492233 8.781913 
1 1 1    2   10   35 o  104.903   1.8157  112.378   3.4148  115.302   4.0477  105.160   6.3600  107.345   1.8854  102.461   3.1036 4.883904 3.631393 
1 1 1    2   10   36 o   56.417   2.8751   33.326   2.6069   34.355   2.9438   29.583   5.6124   58.579   2.5127   54.255   5.1722 4.323681 5.750234 
1 1 1    2   10   37 o  103.662   1.8244  108.080   3.1752  108.487   3.6182  106.717   6.6223  104.126   1.7374  103.198   3.2085 0.9277191 3.648740 
1 1 1    2   10   38 f  113.156   1.7400  128.006   3.3707  127.827   3.8692  128.571   6.8649  113.027   1.7116  113.284   3.0300 -0.2573242 3.479994 
1 1 1    2   10   39 o   26.218   5.0851   7.3066   2.5002   7.7145   2.8507   5.9472   5.2045   27.225   5.4279   25.211   8.6007 2.013981 10.17020 
1 1 1    2   10   40 o   58.952   2.5609   33.662   2.6192   32.533   3.0038   37.245   5.3500   56.997   2.6351   60.907   4.3920 -3.910091 5.121826 
1 1 1    2   10   41 f   46.534   3.2802   22.116   2.6223   22.469   3.0294   21.060   5.2375   47.347   3.1991   45.722   5.7276 1.624493 6.560449 
1 1 1    2   10   42 o  143.104   1.7528  205.637   4.5323  206.389   5.3679  203.769   8.4589  143.605   1.8690  142.604   2.9659 1.001175 3.505633 
1 1 1    2   10   43 o  160.414   1.8248  257.047   5.2924  256.146   6.2596  259.308   9.9113  159.974   1.9564  160.853   3.0808 -0.8788452 3.649552 
1 1 1    2   10   44 f   25.238   5.3051   6.3455   2.6392   6.2318   3.0716   6.6663   5.1587   24.384   6.2655   26.092   8.5627 -1.708311 10.61024 
1 1 1    2   10   45 o   92.965   1.9066   86.153   3.0925   85.709   3.5801   87.459   6.1379   92.536   1.9344   93.394   3.2860 -0.8574829 3.813130 
1 1 1    2   10   46 o  199.090   1.9693  403.018   6.9211  409.906   8.1096  384.547   13.280  202.361   2.0038  195.820   3.3908 6.541016 3.938572 
1 1 1    2   10   47 o   78.316   2.0482   62.652   2.8030   63.960   3.2696   59.024   5.4448   79.931   2.0453   76.701   3.5494 3.229950 4.096467 
1 1 1    2   10   48 o   93.716   1.8445   89.477   2.9983   91.039   3.4807   84.984   5.9028   95.372   1.8248   92.060   3.2060 3.312065 3.688921 
1 1 1    2   10   49 o   47.505   3.0389   21.793   2.5628   20.825   2.9696   24.617   5.0732   45.569   3.2584   49.441   5.1306 -3.871365 6.077793 
1 1 1    2   10   50 o  185.067   1.8865  341.937   6.0315  340.687   6.9502  345.747   12.139  184.481   1.8837  185.652   3.2692 -1.170944 3.773045 
1 1 1    2   10   51 o   98.699   1.7601   98.560   3.0768   99.684   3.6065   95.555   5.8974   99.789   1.8071   97.609   3.0210 2.180771 3.520188 
1 1 1    2   10   52 o   60.834   2.4606   36.428   2.6467   35.623   3.0743   38.730   5.2020   59.618   2.5783   62.050   4.1918 -2.431274 4.921259 
1 1 1    2   10   53 o   79.925   1.9173   63.240   2.7681   62.194   3.2620   65.932   5.2326   78.803   2.0697   81.048   3.2281 -2.244423 3.834618 
1 1 1    2   10   54 o  304.898   2.7943  937.145   14.820  939.249   17.166  930.988   29.369  306.016   2.8047  303.780   4.8339 2.236176 5.588697 
1 1 1    2   10   55 o   84.697   2.0009   73.609   3.0933   76.167   3.7209   67.885   5.5658   87.193   2.1337   82.200   3.3855 4.992897 4.001791 
1 1 1    2   10   56 o  105.904   1.6825  112.031   3.1587  111.555   3.6900  113.337   6.1108  105.547   1.7480  106.262   2.8753 -0.7151718 3.364982 
1 1 1    2   10   57 o   61.307   2.3301   35.876   2.5147   33.934   2.8943   41.856   5.0792   58.165   2.4880   64.450   3.9404 -6.285748 4.660142 
1 1 1    2   10   58 f   98.690   1.5886   97.452   3.0632   96.752   3.9260   98.540   4.8974   98.264   1.9977   99.115   2.4705 -0.8515701 3.177159 
1 1 1    2   10   59 o  102.861   1.5519  105.744   3.1418  104.199   4.0807  107.994   4.9234  101.964   2.0010  103.757   2.3725 -1.793320 3.103719 
1 1 1    2   10   60 o   62.115   2.3696   38.928   2.9192   39.421   3.8993   38.299   4.4031   62.593   3.1148   61.637   3.5719 0.9566765 4.739210 
1 1 1    2   10   61 o   96.947   1.6228   94.373   3.1443   96.906   4.4076   91.748   4.4869   98.280   2.2423   95.614   2.3464 2.666176 3.245543 
1 1 1    2   10   62 o   86.074   1.7525   74.388   3.0146   73.653   4.1746   75.189   4.3580   85.637   2.4374   86.512   2.5187 -0.8755493 3.504961 
1 1 1    2   10   63 o   85.433   1.7871   73.360   3.0509   73.131   4.2239   73.610   4.4113   85.303   2.4758   85.563   2.5778 -0.2608566 3.574192 
1 1 1    2   10   64 o   77.167   1.9491   59.944   3.0078   59.032   4.2197   60.886   4.2886   76.570   2.7554   77.763   2.7575 -1.192726 3.898219 
1 1 1    2   10   65 o   22.622   5.4514   5.0932   2.9970   6.2855   4.1198   3.7531   4.3678   24.338   7.6228   20.906   7.7952 3.431263 10.90288 
1 1 1    2   10   66 o   63.277   2.5147   40.756   3.1687   44.150   4.4249   37.184   4.5398   66.040   3.3501   60.513   3.7511 5.527126 5.029336 
1 1 1    2   10   67 o   26.058   5.6088   7.3976   3.1830   7.7097   4.3628   7.0424   4.6541   26.537   7.7438   25.580   8.1160 0.9566822 11.21761 
1 1 1    2   10   68 o   60.732   2.8000   37.419   3.3857   35.779   4.5399   39.475   5.0819   59.278   3.8294   62.187   4.0860 -2.909660 5.599938 
1 1 1    2   10   69 o   19.241   5.5452   2.0300   3.3689   1.3521   4.7574   2.7118   4.7714   18.521   7.7238   19.961   7.9587 -1.439362 11.09047 
1 1 1    2   10   70 o   29.692   5.7596   9.9167   3.5248   9.6137   5.0360   10.208   4.9352   29.243   8.2520   30.141   8.0371 -0.8985748 11.51914 
1 1 1    2   10   71 f   34.522   5.2498   13.227   3.6014   16.524   5.0992   9.9465   5.0871   39.460   6.4613   29.585   8.2761 9.874672 10.49963 
1 1 1    2   10   72 o   17.361   5.4212  -0.8216   3.7050  -1.8562   5.1891   0.2544   5.2918   16.463   7.4302   18.259   7.8963 -1.796045 10.84250 
1 1 1    2   10   73 o   32.377   5.5597   11.786   3.6621   7.8630   5.1054   15.944   5.2559   26.670   8.5043   38.084   7.1636 -11.41336 11.11941 
1 1 1    2   10   74 o   22.007   5.7947   3.7935   3.6630   7.5008   5.1948   0.1276   5.1657   26.090   8.5927   17.923   7.7770 8.167400 11.58947 
1 1 1    2   10   75 o   53.938   3.6389   30.333   3.9178   27.910   5.4799   32.866   5.6034   51.667   5.3031   56.209   4.9844 -4.542248 7.277796 
1 1 1    2   10   76 o   60.532   3.3212   37.982   4.0149   35.330   5.6223   40.742   5.7352   58.319   4.8203   62.745   4.5702 -4.426418 6.642459 
1 1 1    2   10   77 o   37.372   5.4210   15.944   4.0522   24.058   5.8089   8.2521   5.6555   47.642   6.0963   27.102   8.9656 20.53992 10.84191 
1 1 1    2   10   78 o   27.162   6.2403   8.4217   3.9626   10.218   5.3984   6.3235   5.8351   29.632   8.6033   24.692   9.0414 4.939796 12.48052 
1 1 1    2   10   79 o   54.068   3.8514   30.779   4.1631   29.672   5.8082   31.949   5.9703   53.055   5.4738   55.081   5.4196 -2.026497 7.702851 
1 1 1    2   10   80 o   81.144   2.8392   67.698   4.5995   66.601   6.2990   68.952   6.7319   80.499   3.9125   81.789   4.1154 -1.290421 5.678371 
1 1 1    2   10   81 o   34.869   6.5769   15.750   5.1384   22.163   6.9275   7.9051   7.6615   43.277   8.2997   26.461   10.205 16.81604 13.15380 
1 1 1    2   10   82 o   34.587   7.5087   13.577   6.6895   2.3572   8.9182   28.011   10.115   23.103   10.121   46.070   11.094 -22.96739 15.01737 
1 1 1    2   10   83 o   38.398   9.8216   24.379   9.7814   25.938   12.906   22.274   14.994   40.381   13.543   36.415   14.228 3.966171 19.64325 
1 1 1    2   10   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   11    0 o  279.289   4.4092  782.026   24.594  795.418   35.300  769.393   34.286  281.610   6.2745  276.968   6.1964 -0.000000 0.000000 
1 1 1    2   11    1 o  217.549   2.4986  473.687   10.871  477.846   15.470  469.630   15.280  218.492   3.5401  216.606   3.5271 1.885712 4.997251 
1 1 1    2   11    2 o  147.243   2.7824   0.0000   0.0000  ?   ?   216.936   8.1937  ?   ?   147.243   2.7824      ?      ? 
1 1 1    2   11    3 o  334.056   3.6825  1117.84   24.595  1135.37   35.323  1101.35   34.268  336.591   5.2471  331.521   5.1682 5.069641 7.364992 
1 1 1    2   11    4 o   79.996   3.0038   64.039   4.8058   64.039   4.8058  ?   ?    79.996   3.0038  ?   ?       ?      ? 
1 1 1    2   11    5 o  149.184   1.9484  222.674   5.8131  224.877   8.2694  220.522   8.1733  149.913   2.7581  148.455   2.7528 1.458313 3.896768 
1 1 1    2   11    6 o  270.990   2.6245  739.057   13.579  748.433   16.913  722.053   22.777  273.468   3.0924  268.513   4.2414 4.955322 5.248995 
1 1 1    2   11    7 o  188.379   1.9320  354.692   6.7930  353.985   8.2362  356.196   12.014  188.107   2.1892  188.651   3.1841 -0.5442047 3.864057 
1 1 1    2   11    8 o  215.859   2.0211  465.772   7.5095  465.280   8.6428  467.285   15.169  215.666   2.0037  216.052   3.5105 -0.3863678 4.042142 
1 1 1    2   11    9 o  113.347   1.4554  128.009   2.5863  127.696   2.8712  129.355   5.9553  112.994   1.2705  113.699   2.6189 -0.7049637 2.910793 
1 1 1    2   11   10 o  183.020   1.7807  335.040   5.5326  334.930   6.3280  335.395   11.398  182.985   1.7291  183.055   3.1134 -0.6944275E-01 3.561311 
1 1 1    2   11   11 o  136.161   1.5225  182.574   3.3609  180.564   3.7646  190.468   7.4597  134.361   1.4009  137.961   2.7036 -3.599503 3.044971 
1 1 1    2   11   12 o   97.173   1.5055   91.878   2.2423   90.485   2.4655   98.541   5.3935   95.115   1.2961   99.230   2.7177 -4.114227 3.010926 
1 1 1    2   11   13 o  316.329   2.8527  1004.67   15.649  1006.94   18.094  997.918   31.177  317.182   2.8523  315.476   4.9413 1.705719 5.705433 
1 1 1    2   11   14 o  100.806   1.5264  100.721   2.4056  100.153   2.6662  103.207   5.5783  100.066   1.3322  101.547   2.7467 -1.480598 3.052712 
1 1 1    2   11   15 f  280.397   2.5577  784.082   12.297  780.924   14.118  794.016   25.036  279.344   2.5270  281.451   4.4477 -2.107056 5.115407 
1 1 1    2   11   16 o  175.645   1.7534  307.375   5.1872  306.215   5.9075  311.280   10.840  174.960   1.6883  176.330   3.0737 -1.370255 3.506790 
1 1 1    2   11   17 o  188.327   1.8344  356.000   5.9113  356.972   6.7908  352.959   12.010  188.900   1.7975  187.755   3.1984 1.145065 3.668837 
1 1 1    2   11   18 o  106.122   1.5076  113.462   2.6698  114.105   3.0359  111.268   5.6077  106.807   1.4212  105.438   2.6592 1.368629 3.015203 
1 1 1    2   11   19 o  128.322   1.5457  163.800   3.2918  163.044   3.7254  166.490   7.0302  127.672   1.4590  128.972   2.7255 -1.300102 3.091410 
1 1 1    2   11   20 o  102.148   1.5794  101.898   2.7041   99.888   3.0617  109.027   5.7662   99.929   1.5319  104.366   2.7625 -4.436829 3.158822 
1 1 1    2   11   21 o  272.180   2.4938  743.240   11.736  744.456   13.546  739.582   23.498  272.738   2.4834  271.622   4.3255 1.115967 4.987685 
1 1 1    2   11   22 o  135.475   1.6195  186.418   3.9040  189.820   4.5966  177.609   7.3957  137.749   1.6685  133.200   2.7762 4.548767 3.238960 
1 1 1    2   11   23 o  114.575   1.5961  131.865   3.2407  132.445   3.7927  130.298   6.2381  115.062   1.6481  114.087   2.7339 0.9750366 3.192264 
1 1 1    2   11   24 o  236.984   2.2169  562.876   9.0495  563.302   10.424  561.574   18.233  237.254   2.1968  236.713   3.8513 0.5409698 4.433822 
1 1 1    2   11   25 o   31.198   4.3429   11.810   2.1092   13.081   2.3706   6.9781   4.6206   36.138   3.2800   26.257   8.0426 9.880560 8.685739 
1 1 1    2   11   26 o  226.897   2.1977  513.865   8.9012  511.742   10.440  519.514   17.032  226.121   2.3086  227.674   3.7404 -1.552979 4.395457 
1 1 1    2   11   27 o   89.871   1.8770   76.814   3.0632   71.737   3.5854   90.535   5.8943   84.667   2.1174   95.075   3.0998 -10.40856 3.753933 
1 1 1    2   11   28 o   24.195   5.0175   5.3723   2.2134   4.9018   2.4835   7.1889   4.8804   21.684   5.6648   26.706   8.2831 -5.022528 10.03494 
1 1 1    2   11   29 o  139.250   1.6596  196.423   3.9307  198.580   4.5127  189.640   8.0014  140.888   1.6015  137.612   2.9072 3.276245 3.319178 
1 1 1    2   11   30 o  136.123   1.6878  183.778   4.0072  182.033   4.6332  188.958   7.9832  134.885   1.7174  137.361   2.9059 -2.475922 3.375507 
1 1 1    2   11   31 o  215.901   2.1271  468.826   8.2790  471.374   9.7951  462.454   15.491  217.010   2.2568  214.792   3.6061 2.218567 4.254106 
1 1 1    2   11   32 o  101.734   1.7952  108.144   3.0484  112.158   3.4967   95.430   6.2227  105.876   1.6513   97.591   3.1882 8.285042 3.590426 
1 1 1    2   11   33 o  193.098   1.9857  373.158   6.8353  372.789   8.0173  374.139   13.079  192.993   2.0771  193.203   3.3849 -0.2095642 3.971375 
1 1 1    2   11   34 o   59.546   2.6746   35.843   2.7758   36.146   3.2230   34.975   5.4623   60.078   2.6823   59.013   4.6280 1.064995 5.349152 
1 1 1    2   11   35 o  100.522   1.8494  102.667   3.1186  103.944   3.5603   98.458   6.4638  101.922   1.7466   99.121   3.2605 2.801170 3.698887 
1 1 1    2   11   36 o  202.332   2.0534  410.674   7.4636  411.395   8.8022  408.829   14.079  202.728   2.1709  201.936   3.4860 0.7918549 4.106726 
1 1 1    2   11   37 o  108.796   1.7781  118.673   3.2911  118.798   3.7694  118.271   6.7509  108.958   1.7297  108.633   3.1072 0.3241730 3.556195 
1 1 1    2   11   38 o  106.590   1.7985  117.102   3.2975  120.500   3.8243  107.254   6.5106  109.734   1.7425  103.446   3.1468 6.288307 3.597078 
1 1 1    2   11   39 o  223.425   2.2163  499.482   8.9016  498.406   10.493  502.245   16.814  223.107   2.3515  223.743   3.7574 -0.6358795 4.432584 
1 1 1    2   11   40 o   96.247   1.9613   94.710   3.2432   96.608   3.7502   89.080   6.4596   98.246   1.9086   94.248   3.4269 3.997932 3.922549 
1 1 1    2   11   41 o  105.824   1.8898  112.917   3.5197  113.738   4.1066  110.646   6.8321  106.599   1.9262  105.050   3.2518 1.548889 3.779516 
1 1 1    2   11   42 o   88.456   2.0662   79.845   3.1280   81.238   3.6079   75.629   6.2773   90.088   2.0024   86.825   3.6149 3.262749 4.132461 
1 1 1    2   11   43 o   47.700   3.4474   23.357   2.7877   23.789   3.2032   22.005   5.6592   48.707   3.2882   46.692   6.0601 2.015163 6.894720 
1 1 1    2   11   44 o   80.571   2.1669   67.449   2.9558   69.698   3.4075   60.614   5.9406   83.439   2.0419   77.703   3.8226 5.735596 4.333806 
1 1 1    2   11   45 o  141.981   1.7699  202.248   4.5783  202.713   5.4515  201.135   8.4336  142.308   1.9154  141.655   2.9768 0.6531525 3.539793 
1 1 1    2   11   46 o   66.162   2.4472   43.650   2.7779   43.398   3.1890   44.440   5.6563   65.824   2.4224   66.499   4.2529 -0.6744232 4.894411 
1 1 1    2   11   47 o   75.755   2.1901   57.910   2.8494   58.253   3.2821   56.861   5.7413   76.270   2.1516   75.240   3.8153 1.030022 4.380182 
1 1 1    2   11   48 o  141.740   1.7212  204.290   4.2963  207.743   5.0271  194.934   8.2742  144.061   1.7448  139.419   2.9674 4.642700 3.442333 
1 1 1    2   11   49 o  101.648   1.7957  104.888   3.1919  106.352   3.7176  100.783   6.2257  103.070   1.8035  100.226   3.1058 2.843941 3.591457 
1 1 1    2   11   50 f   51.501   2.9464   26.414   2.6400   26.135   3.0485   27.251   5.2794   51.041   2.9864   51.962   5.0801 -0.9209557 5.892862 
1 1 1    2   11   51 o  123.389   1.7032  152.988   3.6483  153.401   4.2210  151.768   7.2542  123.787   1.7049  122.992   2.9491 0.7953415 3.406438 
1 1 1    2   11   52 o  101.250   1.7619  102.420   3.1401  102.028   3.6538  103.527   6.1413  100.942   1.8099  101.559   3.0235 -0.6175537 3.523800 
1 1 1    2   11   53 o  147.095   1.7229  213.961   4.3683  211.126   5.0167  222.850   8.8838  145.205   1.7275  148.985   2.9814 -3.780365 3.445732 
1 1 1    2   11   54 o  101.249   1.7665  104.468   3.1409  106.330   3.6706   99.375   6.0692  103.037   1.7812   99.461   3.0511 3.576164 3.532944 
1 1 1    2   11   55 o  193.583   1.9377  376.240   6.5274  376.329   7.5573  375.980   12.952  193.807   1.9497  193.359   3.3491 0.4483337 3.875307 
1 1 1    2   11   56 o   57.179   2.4575   32.438   2.5182   31.866   2.9522   33.967   4.8251   56.346   2.6197   58.012   4.1587 -1.665901 4.915047 
1 1 1    2   11   57 o  127.809   1.5188  164.861   3.8004  169.194   4.9326  158.533   5.9615  129.928   1.8982  125.689   2.3715 4.239113 3.037642 
1 1 1    2   11   58 o   64.351   2.1645   40.782   2.7387   37.204   3.5076   46.370   4.3834   60.833   2.8829   67.869   3.2293 -7.035908 4.328936 
1 1 1    2   11   59 f   59.038   2.3227   35.279   2.6950   36.045   3.5219   34.197   4.1861   59.858   2.9419   58.218   3.5952 1.639961 4.645418 
1 1 1    2   11   60 o   54.617   2.6372   29.868   2.8551   28.136   3.7528   32.248   4.3992   52.782   3.5550   56.452   3.8964 -3.669842 5.274461 
1 1 1    2   11   61 o   85.934   1.7957   73.885   3.0782   68.780   4.1775   79.949   4.5532   82.706   2.5255   89.163   2.5533 -6.456940 3.591339 
1 1 1    2   11   62 o   34.091   4.2767   12.402   2.8101   14.029   3.8393   10.524   4.1240   36.984   5.1904   31.197   6.7984 5.787313 8.553303 
1 1 1    2   11   63 o   40.670   3.8722   17.709   2.8685   10.682   3.9746   25.347   4.1441   31.447   6.5366   49.893   4.1530 -18.44542 7.744356 
1 1 1    2   11   64 o   24.027   5.4771   6.0715   2.9840   5.6534   4.0660   6.5595   4.3929   23.264   7.6020   24.789   7.8869 -1.525475 10.95417 
1 1 1    2   11   65 o   74.045   2.2479   55.603   3.3210   58.668   4.6361   52.373   4.7597   76.182   3.0428   71.908   3.3095 4.273796 4.495724 
1 1 1    2   11   66 o   63.027   2.7407   40.681   3.4367   44.575   4.8047   36.602   4.9179   66.204   3.6287   59.851   4.1084 6.352886 5.481493 
1 1 1    2   11   67 o   18.899   5.4495   1.8258   3.2991   3.1389   4.5194   0.3278   4.8272   20.130   7.8222   17.669   7.5896 2.461189 10.89901 
1 1 1    2   11   68 o   27.788   5.5806   8.3413   3.3811   5.1967   4.6006   12.035   4.9859   22.787   8.0590   32.789   7.7217 -10.00274 11.16116 
1 1 1    2   11   69 o   24.746   5.9994   6.3631   3.6188   4.7047   4.9807   8.2175   5.2669   22.387   8.3288   27.105   8.6373 -4.717875 11.99878 
1 1 1    2   11   70 o   45.287   4.0587   21.409   3.6651   19.240   5.0576   23.808   5.3187   42.818   5.9060   47.756   5.5686 -4.938271 8.117319 
1 1 1    2   11   71 o   71.089   2.7531   51.585   3.9116   48.979   5.4613   54.330   5.6053   69.227   3.9445   72.950   3.8419 -3.723686 5.506240 
1 1 1    2   11   72 o   54.376   3.6192   30.730   3.9324   30.330   5.4330   31.171   5.6990   54.042   5.0267   54.711   5.2083 -0.6696739 7.238338 
1 1 1    2   11   73 o   24.313   6.2447   6.0532   3.9264   5.7522   5.4279   6.3836   5.6866   23.858   8.7218   24.768   8.9396 -0.9100323 12.48941 
1 1 1    2   11   74 o   18.605   5.7375   0.0898   4.0254  -0.5324   5.7977   0.6688   5.5933   18.290   8.0782   18.921   8.1496 -0.6315975 11.47490 
1 1 1    2   11   75 o   17.358   5.4598  -2.0744   3.9927  -6.1696   5.6975   1.8777   5.5971   14.735   7.0269   19.981   8.3581 -5.246173 10.91951 
1 1 1    2   11   76 o   35.672   5.9726   14.838   4.2005   13.698   6.0963   15.869   5.7960   34.118   8.8577   37.226   8.0141 -3.108295 11.94512 
1 1 1    2   11   77 o   28.226   6.3099   9.2288   4.1830   5.6880   6.1337   12.307   5.7193   24.105   9.1754   32.347   8.6643 -8.241592 12.61976 
1 1 1    2   11   78 o   25.328   6.2825   6.8855   4.0143   9.0002   5.7032   4.8091   5.6514   27.868   8.9987   22.788   8.7694 5.079615 12.56503 
1 1 1    2   11   79 o   47.814   4.9372   25.639   4.5507   20.989   6.3030   30.701   6.5769   42.546   7.6892   53.082   6.1951 -10.53620 9.874355 
1 1 1    2   11   80 o   67.714   4.3290   49.770   5.8584   47.570   8.1108   52.169   8.4709   66.144   6.1312   69.284   6.1132 -3.140244 8.658091 
1 1 1    2   11   81 o   74.867   5.6902   65.370   8.5073   62.159   12.078   68.531   11.985   72.691   8.3078   77.043   7.7779 -4.351891 11.38045 
1 1 1    2   11   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   12    0 o  143.146   2.6296  205.437   7.5157  200.389   10.537  210.666   10.723  141.351   3.7329  144.941   3.7046 -0.000000 0.000000 
1 1 1    2   12    1 o   24.578   7.4100   0.0000   0.0000  ?   ?    6.1262   3.9430  ?   ?    24.578   7.4100      ?      ? 
1 1 1    2   12    2 o  297.039   3.2881  884.578   19.532  891.246   27.821  878.097   27.429  298.140   4.6658  295.938   4.6343 2.202301 6.576186 
1 1 1    2   12    3 o  140.742   1.8638  198.229   5.2459  196.477   7.3634  200.034   7.4756  140.111   2.6277  141.373   2.6439 -1.261765 3.727634 
1 1 1    2   12    4 o  238.360   2.6843  569.131   12.796  565.824   17.999  572.511   18.196  237.661   3.7867  239.059   3.8058 -1.398163 5.368677 
1 1 1    2   12    5 o  147.476   1.8886  217.683   5.5706  217.730   7.8642  217.635   7.8918  147.492   2.6660  147.459   2.6759 0.3276062E-01 3.777293 
1 1 1    2   12    6 o  278.490   3.0948  777.088   17.232  790.033   24.742  764.893   24.014  280.736   4.4067  276.243   4.3466 4.493774 6.189658 
1 1 1    2   12    7 o  184.347   1.8816  339.564   6.4896  338.515   7.8830  341.771   11.431  183.935   2.1429  184.760   3.0935 -0.8248291 3.763217 
1 1 1    2   12    8 o   60.237   1.8869   33.918   1.8019   32.508   1.9898   40.342   4.2475   57.004   1.7453   63.470   3.3461 -6.465797 3.773888 
1 1 1    2   12    9 o   80.866   1.2187   65.405   1.9710   65.405   1.9710  ?   ?    80.866   1.2187  ?   ?       ?      ? 
1 1 1    2   12   10 o  154.954   1.5827  236.991   4.0483  234.520   4.5656  246.080   8.7560  153.118   1.4909  156.789   2.7923 -3.670929 3.165372 
1 1 1    2   12   11 o   36.756   2.6584   8.4615   1.4009   6.7417   1.4832   22.682   4.2648   25.950   2.8577   47.562   4.4835 -21.61115 5.316754 
1 1 1    2   12   12 f  322.033   2.9068  1038.24   16.176  1037.04   18.654  1041.90   32.479  321.845   2.8981  322.221   5.0398 -0.3758240 5.813660 
1 1 1    2   12   13 o   27.160   3.0503   7.3863   1.6569   7.3863   1.6569  ?   ?    27.160   3.0503  ?   ?       ?      ? 
1 1 1    2   12   14 o  171.295   1.7471  289.339   5.1838  285.112   5.9651  302.380   10.477  168.814   1.7668  173.776   3.0146 -4.961823 3.494197 
1 1 1    2   12   15 o  293.211   2.6565  863.089   13.486  864.649   15.578  858.425   26.940  293.895   2.6503  292.526   4.6047 1.368652 5.312963 
1 1 1    2   12   16 o  167.059   1.6841  276.447   4.6975  274.133   5.3244  284.574   9.9785  165.537   1.6082  168.580   2.9596 -3.043304 3.368282 
1 1 1    2   12   17 o  218.798   2.0443  481.114   7.7158  482.849   8.9005  475.866   15.479  219.668   2.0259  217.928   3.5513 1.739594 4.088518 
1 1 1    2   12   18 o  243.919   2.2595  591.967   9.4105  588.351   10.777  603.575   19.309  242.464   2.2224  245.374   3.9347 -2.910294 4.518935 
1 1 1    2   12   19 o  446.193   3.9911  2013.98   31.133  2027.81   36.197  1974.64   61.030  449.721   4.0243  442.664   6.8935 7.057007 7.982187 
1 1 1    2   12   20 o  138.311   1.6086  197.329   4.0436  206.360   4.8637  177.116   7.2765  143.618   1.6933  133.003   2.7354 10.61520 3.217121 
1 1 1    2   12   21 o  186.347   1.8292  344.654   5.7631  342.089   6.5684  353.236   12.012  184.908   1.7761  187.786   3.1984 -2.877960 3.658474 
1 1 1    2   12   22 f   49.171   2.4477   23.732   1.9229   23.412   2.1420   25.056   4.3639   48.366   2.2144   49.976   4.3660 -1.609383 4.895496 
1 1 1    2   12   23 o  277.957   2.5391  775.975   12.235  777.662   14.143  770.959   24.388  278.712   2.5373  277.201   4.3989 1.510773 5.078198 
1 1 1    2   12   24 o  144.990   1.6555  210.907   4.2054  211.426   4.8883  209.429   8.2494  145.368   1.6814  144.613   2.8523 0.7559052 3.310941 
1 1 1    2   12   25 o  215.246   2.1113  459.807   8.0306  455.046   9.3495  473.203   15.682  213.223   2.1924  217.269   3.6089 -4.046738 4.222629 
1 1 1    2   12   26 f  236.370   2.2301  557.203   8.9965  554.839   10.305  564.777   18.445  235.440   2.1885  237.300   3.8864 -1.859970 4.460272 
1 1 1    2   12   27 o  193.438   1.9102  375.320   6.3376  375.877   7.2866  373.590   12.843  193.806   1.8799  193.069   3.3259 0.7373352 3.820405 
1 1 1    2   12   28 o  231.915   2.2477  535.959   9.2709  532.462   10.844  545.456   17.871  230.624   2.3511  233.206   3.8316 -2.582901 4.495438 
1 1 1    2   12   29 o   83.307   1.8754   68.793   2.5397   68.296   2.8502   70.708   5.5953   82.617   1.7250   83.996   3.3307 -1.378716 3.750858 
1 1 1    2   12   30 o  158.462   1.7837  252.865   5.0025  254.542   5.8538  248.327   9.6327  159.489   1.8352  157.435   3.0593 2.054184 3.567474 
1 1 1    2   12   31 o  117.791   1.7147  137.486   3.3332  136.396   3.7611  141.475   7.1953  116.756   1.6107  118.826   3.0277 -2.070206 3.429440 
1 1 1    2   12   32 o  161.330   1.8165  260.998   5.1755  261.377   6.0409  259.953   10.035  161.607   1.8690  161.053   3.1153 0.5544586 3.632965 
1 1 1    2   12   33 o   68.190   2.3539   45.651   2.6170   44.969   2.9350   48.297   5.7810   67.022   2.1895   69.358   4.1676 -2.335495 4.707715 
1 1 1    2   12   34 o  231.533   2.2783  540.721   9.5148  545.233   11.270  529.526   17.753  233.346   2.4149  229.720   3.8640 3.625732 4.556556 
1 1 1    2   12   35 o   81.990   2.0959   65.127   2.8444   63.463   3.2003   71.389   6.2063   79.625   2.0096   84.356   3.6787 -4.730774 4.191785 
1 1 1    2   12   36 o   63.025   2.6262   40.469   2.7338   40.957   3.1018   38.771   5.7865   63.951   2.4251   62.099   4.6591 1.852097 5.252448 
1 1 1    2   12   37 o  208.015   2.1269  432.491   7.8798  431.074   9.2325  436.294   15.121  207.495   2.2247  208.535   3.6256 -1.039948 4.253775 
1 1 1    2   12   38 o   66.432   2.5760   44.907   2.7880   45.376   3.1458   43.191   6.0196   67.316   2.3366   65.549   4.5917 1.767632 5.151994 
1 1 1    2   12   39 f   98.218   1.9397   96.220   3.2255   95.839   3.6818   97.477   6.6894   97.853   1.8813   98.584   3.3927 -0.7317200 3.879414 
1 1 1    2   12   40 o  230.086   2.2254  533.957   8.9152  537.269   10.340  524.358   17.601  231.636   2.2319  228.535   3.8508 3.101181 4.450805 
1 1 1    2   12   41 o  213.262   2.1638  455.909   8.2967  455.862   9.7859  456.029   15.646  213.359   2.2933  213.165   3.6699 0.1940765 4.327531 
1 1 1    2   12   42 o  206.487   2.1134  430.141   7.9158  433.966   9.4131  420.902   14.628  208.173   2.2609  204.801   3.5713 3.371506 4.226819 
1 1 1    2   12   43 o  158.287   1.8120  251.505   4.9792  251.981   5.7596  250.098   9.9062  158.661   1.8151  157.913   3.1366 0.7483521 3.623927 
1 1 1    2   12   44 o  186.824   1.9801  351.256   6.6927  353.086   7.9368  346.753   12.451  187.770   2.1134  185.877   3.3492 1.893829 3.960254 
1 1 1    2   12   45 o  124.517   1.7525  157.035   3.7773  158.739   4.3729  152.027   7.4964  125.928   1.7363  123.107   3.0447 2.820496 3.504971 
1 1 1    2   12   46 o  164.225   1.8302  270.049   5.1709  269.773   5.9505  270.900   10.450  164.153   1.8125  164.298   3.1802 -0.1449585 3.660401 
1 1 1    2   12   47 o  113.919   1.7803  129.661   3.4776  129.268   3.9936  130.896   7.0734  113.631   1.7573  114.207   3.0967 -0.5762177 3.560575 
1 1 1    2   12   48 o   86.559   2.0244   79.395   2.9812   83.742   3.4662   67.037   5.8441   91.446   1.8952   81.671   3.5778 9.775200 4.048786 
1 1 1    2   12   49 o   39.749   3.6971   15.745   2.5453   15.512   2.9305   16.463   5.1361   39.269   3.7313   40.228   6.3837 -0.9592133 7.394188 
1 1 1    2   12   50 f  193.315   1.9518  378.732   6.5991  382.766   7.6809  367.359   12.896  195.469   1.9647  191.161   3.3731 4.307709 3.903576 
1 1 1    2   12   51 o   49.970   3.0069   24.616   2.5973   24.063   2.9816   26.355   5.2888   48.941   3.0461   50.998   5.1853 -2.056835 6.013802 
1 1 1    2   12   52 o   22.846   5.2699   4.9440   2.5038   4.7213   2.8903   5.6139   5.0123   21.354   6.3253   24.337   8.4307 -2.983591 10.53977 
1 1 1    2   12   53 o  131.849   1.7075  174.665   3.8775  174.919   4.4675  173.888   7.8068  132.152   1.6903  131.546   2.9673 0.6068878 3.414981 
1 1 1    2   12   54 o   42.193   3.5662   19.113   2.5722   20.223   3.0031   16.054   4.9835   44.812   3.3508   39.575   6.2963 5.237141 7.132425 
1 1 1    2   12   55 o   88.590   1.8743   80.265   2.8695   81.738   3.3266   75.980   5.6724   90.311   1.8418   86.870   3.2649 3.441101 3.748537 
1 1 1    2   12   56 o   61.166   2.5613   41.137   2.5836   44.333   2.9880   31.669   5.1430   66.466   2.2477   55.865   4.6031 10.60146 5.122546 
1 1 1    2   12   57 o   62.848   2.1915   39.700   2.6949   39.340   3.4621   40.255   4.2927   62.534   2.7682   63.162   3.3982 -0.6277008 4.382990 
1 1 1    2   12   58 o   99.621   1.6453   99.591   3.1767   99.239   4.0207  100.176   5.1822   99.444   2.0216   99.798   2.5964 -0.3545151 3.290587 
1 1 1    2   12   59 o   69.815   2.1459   48.446   2.9515   45.284   3.8076   53.207   4.6717   67.040   2.8398   72.591   3.2178 -5.551041 4.291723 
1 1 1    2   12   60 f  120.104   1.6667  144.809   3.9316  143.631   5.0901  146.552   6.1900  119.564   2.1286  120.645   2.5654 -1.081436 3.333493 
1 1 1    2   12   61 o   71.128   2.1118   51.428   2.9822   54.918   4.0746   47.401   4.3764   73.795   2.7608   68.461   3.1963 5.334251 4.223537 
1 1 1    2   12   62 o   47.030   3.1399   22.703   2.9404   23.762   4.0385   21.509   4.2896   48.259   4.1841   45.800   4.6829 2.459240 6.279877 
1 1 1    2   12   63 o   49.302   3.2379   24.867   3.1863   22.849   4.3798   27.136   4.6441   47.167   4.6429   51.438   4.5143 -4.270996 6.475733 
1 1 1    2   12   64 o   58.800   2.8988   35.420   3.3955   36.443   4.6438   34.246   4.9774   59.779   3.8841   57.821   4.3042 1.957977 5.797646 
1 1 1    2   12   65 o   49.041   3.5475   24.970   3.4604   26.920   4.7932   22.848   5.0009   51.151   4.6853   46.931   5.3280 4.220352 7.095013 
1 1 1    2   12   66 o   68.856   2.5987   48.406   3.5640   43.058   5.0021   53.920   5.0793   64.923   3.8523   72.789   3.4890 -7.866867 5.197463 
1 1 1    2   12   67 o   37.521   4.9673   15.510   3.5928   10.673   5.0025   20.663   5.1634   30.675   8.0520   44.367   5.8189 -13.69231 9.934519 
1 1 1    2   12   68 o   85.659   2.3665   74.697   4.0435   79.149   5.6444   70.003   5.7954   88.346   3.1945   82.972   3.4924 5.373718 4.733029 
1 1 1    2   12   69 o   47.529   4.1256   23.721   3.9200   22.783   5.4914   24.696   5.5976   46.546   5.8989   48.512   5.7693 -1.966606 8.251158 
1 1 1    2   12   70 o   25.252   6.2920   6.6735   3.9682   5.4917   5.4763   7.9800   5.7581   23.664   8.7473   26.840   9.0465 -3.176466 12.58395 
1 1 1    2   12   71 o   32.503   6.0153   12.116   3.9796   9.8041   5.3794   14.911   5.9148   29.098   8.6314   35.909   8.3806 -6.810902 12.03059 
1 1 1    2   12   72 f   57.589   3.4948   34.398   4.0221   32.693   5.5778   36.245   5.8053   56.091   4.9721   59.086   4.9126 -2.994686 6.989643 
1 1 1    2   12   73 o   52.559   4.0148   29.061   4.2135   26.999   5.8000   31.365   6.1315   50.563   5.7355   54.556   5.6195 -3.993134 8.029576 
1 1 1    2   12   74 o   31.751   6.3387   11.592   4.3183   8.0343   5.8520   15.845   6.3987   26.741   9.1200   36.760   8.8059 -10.01844 12.67744 
1 1 1    2   12   75 f   50.534   4.1399   27.078   4.1774   25.943   5.7136   28.382   6.1231   49.437   5.7787   51.630   5.9298 -2.192715 8.279809 
1 1 1    2   12   76 o   40.459   4.9989   18.124   3.9156   14.791   5.4356   21.720   5.6454   35.928   7.7841   44.989   6.2741 -9.061737 9.997811 
1 1 1    2   12   77 o   39.645   5.7316   18.779   4.4574   22.871   6.2313   14.492   6.3788   45.249   6.8856   34.041   9.1648 11.20772 11.46324 
1 1 1    2   12   78 o   27.879   7.1447   8.6094   5.4428   14.204   7.8883   3.5256   7.5196   33.012   10.575   22.747   9.6095 10.26469 14.28931 
1 1 1    2   12   79 o   42.876   8.3535   26.087   7.4475   22.895   10.450   29.381   10.617   39.693   12.082   46.059   11.539 -6.365345 16.70700 
1 1 1    2   12   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   13    0 o  328.400   5.1296  1084.55   33.652  1093.70   47.965  1075.68   47.225  329.759   7.2807  327.041   7.2278 -0.000000 0.000000 
1 1 1    2   13    1 o   78.492   2.5740   61.676   4.0408   61.676   4.0408  ?   ?    78.492   2.5740  ?   ?       ?      ? 
1 1 1    2   13    2 o  132.869   1.7551  176.715   4.6639  177.668   6.6168  175.775   6.5749  133.225   2.4833  132.513   2.4808 0.7115326 3.510192 
1 1 1    2   13    3 f  151.290   1.8793  229.017   5.6839  224.745   7.9010  233.600   8.1831  149.829   2.6367  152.750   2.6786 -2.920456 3.758555 
1 1 1    2   13    4 o   81.103   1.8002   65.768   2.9183   63.511   4.0424   68.225   4.2173   79.652   2.5375   82.554   2.5543 -2.902473 3.600467 
1 1 1    2   13    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   13    6 o   61.226   2.9550   37.540   3.6184   37.540   3.6184  ?   ?    61.226   2.9550  ?   ?       ?      ? 
1 1 1    2   13    7 o  368.806   3.5454  1374.14   25.193  1397.71   31.786  1334.31   41.316  373.299   4.2575  364.311   5.6705 8.988068 7.090846 
1 1 1    2   13    8 o   70.566   1.5568   49.815   2.1971   49.815   2.1971  ?   ?    70.566   1.5568  ?   ?       ?      ? 
1 1 1    2   13    9 f  197.954   1.9683  392.558   7.3281  392.935   8.9553  391.795   12.749  198.141   2.2598  197.766   3.2233 0.3748932 3.936585 
1 1 1    2   13   10 o  113.565   1.3272  129.009   3.0145  129.009   3.0145  ?   ?   113.565   1.3272  ?   ?       ?      ? 
1 1 1    2   13   11 o   96.578   1.3910   93.497   2.2241   93.625   2.5184   93.042   4.7412   96.746   1.3015   96.409   2.4589 0.3372040 2.782099 
1 1 1    2   13   12 o  102.749   1.3761  104.557   2.2093  103.913   2.4480  107.384   5.1296  101.925   1.2009  103.572   2.4764 -1.646744 2.752171 
1 1 1    2   13   13 o  137.800   1.4720  187.562   3.3260  185.756   3.7422  194.357   7.2569  136.270   1.3731  139.330   2.6042 -3.059967 2.944049 
1 1 1    2   13   14 o  222.374   2.0597  494.505   7.8616  493.805   9.0354  496.686   15.950  222.136   2.0338  222.611   3.5824 -0.4755554 4.119435 
1 1 1    2   13   15 o  148.840   1.5944  221.637   4.7463  221.637   4.7463  ?   ?   148.840   1.5944  ?   ?       ?      ? 
1 1 1    2   13   16 o   61.740   1.5430   38.136   1.9053   38.136   1.9053  ?   ?    61.740   1.5430  ?   ?       ?      ? 
1 1 1    2   13   17 o  214.118   2.0013  459.844   7.3795  460.489   8.5009  457.872   14.866  214.508   1.9815  213.728   3.4777 0.7801056 4.002584 
1 1 1    2   13   18 o  163.474   1.7362  267.398   5.6764  267.398   5.6764  ?   ?   163.474   1.7362  ?   ?       ?      ? 
1 1 1    2   13   19 o  183.474   1.7900  333.491   5.5268  330.502   6.2842  343.697   11.612  181.742   1.7289  185.206   3.1349 -3.464218 3.580022 
1 1 1    2   13   20 o   42.780   2.3993   18.322   2.0529   18.322   2.0529  ?   ?    42.780   2.3993  ?   ?       ?      ? 
1 1 1    2   13   21 o   77.357   1.6771   56.580   2.0552   54.607   2.2722   65.458   4.8195   73.879   1.5378   80.835   2.9810 -6.956070 3.354297 
1 1 1    2   13   22 o  136.786   1.7768  187.221   4.8607  187.221   4.8607  ?   ?   136.786   1.7768  ?   ?       ?      ? 
1 1 1    2   13   23 o   71.938   1.8143   51.785   2.6104   51.785   2.6104  ?   ?    71.938   1.8143  ?   ?       ?      ? 
1 1 1    2   13   24 f   38.950   2.9987   10.918   1.9391   7.9295   2.1364   24.899   4.6206   28.116   3.7992   49.784   4.6406 -21.66838 5.997430 
1 1 1    2   13   25 f   29.341   4.2919   8.5986   1.9921   8.4484   2.2099   9.2501   4.6017   29.019   3.8076   29.664   7.6931 -0.6449947 8.583777 
1 1 1    2   13   26 o  197.783   1.9353  391.844   6.5389  391.835   7.5014  391.873   13.343  197.867   1.8956  197.700   3.3746 0.1668396 3.870572 
1 1 1    2   13   27 o   52.875   2.6635   28.470   2.3157   28.799   2.6225   27.306   4.9334   53.628   2.4451   52.122   4.7326 1.506405 5.326921 
1 1 1    2   13   28 o  192.089   1.9571  366.351   6.6297  362.735   7.7107  376.602   12.983  190.366   2.0252  193.812   3.3494 -3.445663 3.914109 
1 1 1    2   13   29 o  134.010   1.6682  180.111   3.7609  180.357   4.2866  179.290   7.8379  134.256   1.5964  133.763   2.9298 0.4933319 3.336488 
1 1 1    2   13   30 o  317.379   2.8932  1019.33   16.046  1027.82   18.658  995.186   31.448  320.261   2.9130  314.496   4.9998 5.764862 5.786437 
1 1 1    2   13   31 o  205.996   2.0800  425.139   7.6571  424.987   8.9962  425.537   14.587  206.029   2.1832  205.963   3.5412 0.6654358E-01 4.160083 
1 1 1    2   13   32 f   54.970   2.7695   28.079   2.5135   26.506   2.8078   34.425   5.6397   51.436   2.7294   58.504   4.8199 -7.068268 5.539064 
1 1 1    2   13   33 o   48.613   3.1417   21.412   2.5817   19.626   2.8981   28.276   5.6822   44.242   3.2752   52.985   5.3622 -8.742710 6.283310 
1 1 1    2   13   34 o  125.391   1.7940  157.919   3.9361  158.376   4.5727  156.612   7.7334  125.793   1.8175  124.989   3.0936 0.8041382 3.588030 
1 1 1    2   13   35 o  124.561   1.7741  155.503   3.7595  155.581   4.3054  155.253   7.7147  124.682   1.7265  124.440   3.0998 0.2420273 3.548157 
1 1 1    2   13   36 f   83.310   2.1400   71.116   2.9869   72.455   3.4143   66.750   6.1656   85.075   2.0067   81.545   3.7805 3.530022 4.280077 
1 1 1    2   13   37 o   31.937   4.8611   10.073   2.6575   9.6671   3.0270   11.440   5.5504   30.992   4.8836   32.882   8.4067 -1.890589 9.722222 
1 1 1    2   13   38 o   39.958   3.7640   13.536   2.6915   10.780   3.0780   22.491   5.5479   32.728   4.7025   47.188   5.8785 -14.46030 7.527927 
1 1 1    2   13   39 o  173.536   1.9045  301.282   5.9306  300.583   6.9825  303.092   11.236  173.262   2.0150  173.809   3.2323 -0.5471497 3.808941 
1 1 1    2   13   40 o  146.872   1.7635  215.959   4.4716  215.765   5.1545  216.551   8.9895  146.815   1.7555  146.930   3.0591 -0.1148834 3.527016 
1 1 1    2   13   41 o  119.254   1.8119  143.595   3.9038  145.040   4.6309  140.047   7.2568  120.356   1.9238  118.151   3.0710 2.205482 3.623830 
1 1 1    2   13   42 o  119.457   1.7711  145.155   3.7054  147.525   4.3221  138.581   7.1981  121.391   1.7802  117.523   3.0624 3.867737 3.542271 
1 1 1    2   13   43 o   96.317   1.8863   93.416   3.1512   93.823   3.6458   92.214   6.2657   96.798   1.8832   95.836   3.2689 0.9618073 3.772578 
1 1 1    2   13   44 o   77.308   2.0980   57.081   2.8454   54.198   3.2708   66.051   5.7695   73.548   2.2236   81.069   3.5584 -7.521515 4.196014 
1 1 1    2   13   45 o   86.921   1.9960   74.797   3.1048   73.574   3.6371   78.082   5.9611   85.693   2.1221   88.150   3.3813 -2.456551 3.992038 
1 1 1    2   13   46 o   81.938   2.0303   65.878   2.9814   64.061   3.4867   70.819   5.7499   79.950   2.1805   83.926   3.4255 -3.976471 4.060666 
1 1 1    2   13   47 o   44.401   3.2957   19.642   2.5888   19.323   3.0133   20.542   5.0586   43.829   3.4375   44.973   5.6240 -1.143707 6.591355 
1 1 1    2   13   48 o   31.918   4.5424   12.898   2.4788   15.316   2.8850   6.0805   4.8444   39.002   3.6986   24.834   8.2978 14.16808 9.084737 
1 1 1    2   13   49 o   19.876   5.0455   3.5820   2.4888   4.4159   2.9211   1.3732   4.7540   20.771   6.4014   18.982   7.8006 1.788479 10.09091 
1 1 1    2   13   50 o   89.551   1.8724   80.076   2.9016   79.619   3.3452   81.465   5.8313   89.133   1.8765   89.969   3.2407 -0.8356705 3.744825 
1 1 1    2   13   51 o   51.350   2.7456   23.935   2.5468   20.842   2.9442   33.131   5.0759   45.500   3.2354   57.200   4.4369 -11.70004 5.491268 
1 1 1    2   13   52 o  111.762   1.6913  126.549   3.3168  127.846   3.8670  122.936   6.4517  112.960   1.7117  110.565   2.9176 2.394363 3.382636 
1 1 1    2   13   53 o   61.796   2.4433   37.008   2.6152   35.581   2.9945   41.595   5.3689   59.511   2.5159   64.081   4.1892 -4.569496 4.886634 
1 1 1    2   13   54 o   53.880   2.8090   29.278   2.6195   29.151   3.0229   29.659   5.2490   53.819   2.8084   53.941   4.8656 -0.1219368 5.617908 
1 1 1    2   13   55 o   42.115   3.5605   17.992   2.6043   17.845   3.0094   18.429   5.1973   42.005   3.5823   42.225   6.1543 -0.2198944 7.120955 
1 1 1    2   13   56 o  129.243   1.5612  167.442   3.9183  166.227   4.9701  169.437   6.3692  128.697   1.9310  129.790   2.4536 -1.093201 3.122330 
1 1 1    2   13   57 o   19.905   5.1997   3.0674   2.6779   1.9148   3.3474   5.1161   4.4629   17.032   6.7052   22.779   7.9490 -5.747139 10.39939 
1 1 1    2   13   58 o   92.084   1.8029   84.765   3.1772   83.223   3.9395   87.633   5.3737   90.988   2.1648   93.180   2.8835 -2.191536 3.605699 
1 1 1    2   13   59 o   77.994   2.0408   61.304   3.1052   60.894   3.9704   61.951   4.9830   77.740   2.5536   78.247   3.1841 -0.5077362 4.081631 
1 1 1    2   13   60 o   36.396   4.4769   14.957   2.9880   17.291   3.8114   11.235   4.8131   41.025   4.6452   31.767   7.6547 9.257502 8.953881 
1 1 1    2   13   61 o   50.860   2.9637   26.108   2.9943   23.124   3.9737   30.029   4.5547   47.546   4.1788   54.175   4.2038 -6.628693 5.927416 
1 1 1    2   13   62 o   32.771   4.8971   11.874   3.1272   13.197   4.1222   10.081   4.7998   35.550   5.7978   29.992   7.8938 5.557674 9.794166 
1 1 1    2   13   63 o   67.199   2.6071   46.098   3.4799   46.513   4.6702   45.580   5.2178   67.619   3.4533   66.779   3.9068 0.8400192 5.214236 
1 1 1    2   13   64 o   54.545   3.1839   30.870   3.4427   33.074   4.6888   28.292   5.0710   56.800   4.1275   52.290   4.8489 4.510063 6.367744 
1 1 1    2   13   65 o   29.345   5.8175   9.6631   3.5465   8.8590   4.8245   10.608   5.2311   28.098   8.1251   30.592   8.3280 -2.493816 11.63497 
1 1 1    2   13   66 o   57.598   3.3163   34.014   3.8076   31.160   5.1461   37.465   5.6600   54.949   4.6826   60.247   4.6974 -5.297478 6.632643 
1 1 1    2   13   67 o   67.200   2.9273   46.226   3.9291   43.643   5.3982   49.138   5.7299   65.209   4.1392   69.192   4.1406 -3.982719 5.854686 
1 1 1    2   13   68 o   64.648   3.0589   43.269   3.9271   37.421   5.5411   49.170   5.5664   60.109   4.6092   69.186   4.0228 -9.077316 6.117784 
1 1 1    2   13   69 o   59.539   3.3611   36.722   4.0008   35.657   5.5677   37.859   5.7528   58.650   4.7466   60.427   4.7601 -1.777721 6.722266 
1 1 1    2   13   70 o   89.430   2.4739   82.048   4.3924   86.593   5.9750   76.704   6.4794   92.267   3.2379   86.594   3.7412 5.672958 4.947793 
1 1 1    2   13   71 o   47.598   4.5581   24.229   4.0805   16.838   5.4745   33.468   6.1208   38.773   7.3268   56.422   5.4242 -17.64887 9.116136 
1 1 1    2   13   72 o   66.112   3.1571   45.282   4.1732   45.560   5.8417   44.993   5.9637   66.352   4.4021   65.873   4.5266 0.4785080 6.314168 
1 1 1    2   13   73 o   41.964   4.8559   19.525   3.8971   15.066   5.4847   24.072   5.5383   36.306   7.7785   47.622   5.8149 -11.31592 9.711780 
1 1 1    2   13   74 o   44.671   4.7539   21.921   4.2369   20.298   5.9877   23.548   5.9960   42.854   6.9861   46.487   6.4491 -3.632584 9.507759 
1 1 1    2   13   75 o   26.468   6.6721   7.3596   4.8181   13.327   7.0549   2.1435   6.5960   32.200   9.9532   20.737   8.8884 11.46336 13.34428 
1 1 1    2   13   76 o   78.793   3.4242   65.644   5.3893   61.953   7.6119   69.355   7.6313   76.451   4.9783   81.136   4.7028 -4.685677 6.848317 
1 1 1    2   13   77 o   47.859   7.2712   29.636   6.7653   35.000   9.8893   24.917   9.2754   52.639   9.7598   43.079   10.781 9.560223 14.54238 
1 1 1    2   14    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   14    1 o  140.532   1.7429  197.723   4.8985  196.700   6.8923  198.767   6.9633  140.165   2.4587  140.898   2.4710 -0.7335663 3.485820 
1 1 1    2   14    2 o   95.292   2.2000   90.893   4.1928   90.893   4.1928  ?   ?    95.292   2.2000  ?   ?       ?      ? 
1 1 1    2   14    3 f   72.858   2.6217   0.0000   0.0000  ?   ?    53.156   3.8202  ?   ?    72.858   2.6217      ?      ? 
1 1 1    2   14    4 o  205.700   2.3358  424.039   9.6093  423.024   13.546  425.068   13.634  205.453   3.2965  205.947   3.3101 -0.4940033 4.671562 
1 1 1    2   14    5 o   97.208   1.6435   94.391   3.1914   90.319   4.3862   98.971   4.6523   94.986   2.3089   99.430   2.3395 -4.444290 3.286923 
1 1 1    2   14    6 o  130.446   1.7124  170.380   4.4668  171.751   6.2754  168.972   6.3595  130.979   2.3956  129.912   2.4476 1.067123 3.424856 
1 1 1    2   14    7 o  109.358   2.3541   0.0000   0.0000  ?   ?   119.723   5.1489  ?   ?   109.358   2.3541      ?      ? 
1 1 1    2   14    8 o   38.858   3.0694   15.157   2.3781   15.168   3.2392   15.143   3.5024   38.880   4.1657   38.837   4.5091 0.4356003E-01 6.138796 
1 1 1    2   14    9 o   30.686   2.9770   6.4611   1.4628   4.3858   1.6039   16.722   3.5663   20.557   4.0451   40.815   4.3689 -20.25740 5.954059 
1 1 1    2   14   10 o   52.775   1.8380   27.871   1.9400   27.871   1.9400  ?   ?    52.775   1.8380  ?   ?       ?      ? 
1 1 1    2   14   11 o  120.052   1.3529  144.178   3.2484  144.178   3.2484  ?   ?   120.052   1.3529  ?   ?       ?      ? 
1 1 1    2   14   12 o   34.111   2.6866   6.1688   1.2939   3.8307   1.3758   24.084   3.8083   19.224   3.7108   48.999   3.8861 -29.77514 5.373248 
1 1 1    2   14   13 o  126.797   1.4285  159.396   2.9192  158.363   3.2668  163.492   6.5038  125.820   1.2982  127.775   2.5450 -1.955772 2.856977 
1 1 1    2   14   14 o   52.285   1.5499   27.352   1.6207   27.352   1.6207  ?   ?    52.285   1.5499  ?   ?       ?      ? 
1 1 1    2   14   15 o  123.785   1.4319  153.805   2.8947  154.127   3.2615  152.613   6.2827  124.124   1.3138  123.446   2.5447 0.6774063 2.863851 
1 1 1    2   14   16 o  133.104   1.4873  172.553   3.1676  169.478   3.5265  185.395   7.2059  130.156   1.3547  136.051   2.6482 -5.894592 2.974624 
1 1 1    2   14   17 o  138.456   1.5358  189.590   3.6589  187.406   4.1997  196.467   7.4535  136.859   1.5343  140.053   2.6610 -3.193466 3.071617 
1 1 1    2   14   18 o  213.096   1.9925  458.364   7.3603  461.880   8.5200  448.022   14.613  214.817   1.9831  211.376   3.4566 3.440979 3.985080 
1 1 1    2   14   19 o  201.288   1.9170  405.067   6.5846  404.348   7.5466  407.360   13.477  201.003   1.8772  201.573   3.3431 -0.5701904 3.834061 
1 1 1    2   14   20 o  116.708   1.5025  133.746   2.8168  132.026   3.1438  140.748   6.3429  114.878   1.3683  118.538   2.6755 -3.660713 3.005070 
1 1 1    2   14   21 o   78.398   1.4646   61.495   2.2965   61.495   2.2965  ?   ?    78.398   1.4646  ?   ?       ?      ? 
1 1 1    2   14   22 f   55.039   2.3692   26.875   2.2770   23.722   2.5832   37.861   4.8214   48.663   2.6542   61.415   3.9253 -12.75206 4.738414 
1 1 1    2   14   23 o   89.247   1.6992   77.718   2.3521   76.562   2.5953   83.036   5.5658   87.475   1.4834   91.018   3.0575 -3.542595 3.398372 
1 1 1    2   14   24 o  217.341   2.0728  474.016   7.7375  474.623   8.9019  472.140   15.649  217.745   2.0441  216.936   3.6067 0.8086090 4.145679 
1 1 1    2   14   25 o  101.762   1.6710  104.610   2.7474  105.255   3.0870  102.150   6.0252  102.565   1.5049  100.958   2.9840 1.607002 3.341995 
1 1 1    2   14   26 o  136.904   1.6476  186.443   3.7070  185.518   4.1794  189.858   8.0273  136.165   1.5347  137.643   2.9160 -1.477921 3.295170 
1 1 1    2   14   27 o  138.760   1.6489  192.839   3.8107  192.860   4.3241  192.768   8.0630  138.831   1.5573  138.690   2.9068 0.1405945 3.297723 
1 1 1    2   14   28 o  148.122   1.6955  218.592   4.1890  217.669   4.7512  221.813   8.8779  147.485   1.6107  148.758   2.9840 -1.272476 3.390977 
1 1 1    2   14   29 o  145.059   1.7127  209.924   4.1583  209.242   4.7240  212.272   8.7629  144.600   1.6335  145.519   3.0109 -0.9185181 3.425472 
1 1 1    2   14   30 o  232.374   2.2147  543.633   8.8904  545.865   10.265  536.933   17.786  233.487   2.1981  231.262   3.8455 2.225128 4.429390 
1 1 1    2   14   31 o  187.589   1.9273  351.252   6.1565  350.028   7.0463  355.200   12.656  187.000   1.8840  188.179   3.3628 -1.178406 3.854619 
1 1 1    2   14   32 o  139.343   1.7798  195.317   4.3410  196.177   5.0461  192.867   8.5144  139.998   1.8022  138.689   3.0696 1.309052 3.559536 
1 1 1    2   14   33 o   48.512   3.1218   21.400   2.5871   19.556   2.9167   28.202   5.6031   44.148   3.3033   52.877   5.2983 -8.728699 6.243650 
1 1 1    2   14   34 o  124.570   1.7474  154.911   3.6984  154.400   4.2289  156.572   7.6265  124.199   1.7025  124.940   3.0521 -0.7406158 3.494774 
1 1 1    2   14   35 o  126.805   1.7467  160.560   3.7937  160.034   4.3540  162.218   7.7309  126.442   1.7217  127.168   3.0396 -0.7261658 3.493389 
1 1 1    2   14   36 o   69.413   2.3494   47.413   2.8048   46.527   3.2139   50.244   5.7453   68.145   2.3581   70.681   4.0643 -2.535660 4.698815 
1 1 1    2   14   37 o  197.542   2.0426  390.272   7.2541  388.824   8.5483  393.997   13.712  197.019   2.1694  198.066   3.4615 -1.046814 4.085102 
1 1 1    2   14   38 o  275.585   2.6313  768.088   13.200  774.847   15.737  752.050   24.242  277.942   2.8310  273.227   4.4363 4.715820 5.262617 
1 1 1    2   14   39 o  173.790   1.9121  303.678   5.9850  304.699   7.0734  301.105   11.229  174.415   2.0278  173.165   3.2423 1.249634 3.824142 
1 1 1    2   14   40 o  122.839   1.7604  148.702   3.8581  145.673   4.5067  157.012   7.4645  120.607   1.8684  125.071   2.9841 -4.464012 3.520768 
1 1 1    2   14   41 o   84.932   2.0078   73.559   2.9837   74.846   3.4799   69.986   5.7975   86.434   2.0130   83.430   3.4745 3.004478 4.015527 
1 1 1    2   14   42 o   32.081   4.6203   10.974   2.6013   11.307   3.0469   10.077   4.9960   33.458   4.5533   30.703   8.0410 2.755627 9.240656 
1 1 1    2   14   43 o   23.358   5.3100   4.9470   2.5367   4.2403   2.9391   7.0107   5.0224   20.468   6.4440   26.249   8.4414 -5.780487 10.61996 
1 1 1    2   14   44 o   22.093   5.2701   3.6959   2.5532   2.3059   2.9773   7.5596   4.9638   17.201   6.4315   26.984   8.3504 -9.782768 10.54010 
1 1 1    2   14   45 o   59.600   2.5422   36.451   2.6615   37.224   3.1147   34.356   5.1239   60.900   2.5572   58.300   4.3945 2.600849 5.084349 
1 1 1    2   14   46 o   44.699   3.2199   19.971   2.5409   19.672   2.9554   20.818   4.9753   44.199   3.3433   45.198   5.5039 -0.9997787 6.439781 
1 1 1    2   14   47 o   71.085   2.1742   51.463   2.7412   52.222   3.2194   49.465   5.2267   72.150   2.2311   70.019   3.7324 2.130287 4.348353 
1 1 1    2   14   48 o  104.079   1.7258  109.365   3.1937  110.100   3.7480  107.415   6.1022  104.817   1.7879  103.340   2.9525 1.476334 3.451588 
1 1 1    2   14   49 o  162.521   1.7858  267.134   5.0788  269.047   5.9082  261.719   9.9403  163.830   1.8032  161.212   3.0830 2.618011 3.571581 
1 1 1    2   14   50 o  122.075   1.7072  148.556   3.6231  147.367   4.1844  152.115   7.2419  121.248   1.7255  122.902   2.9462 -1.653809 3.414336 
1 1 1    2   14   51 o   26.498   5.0169   7.4294   2.4659   7.3828   2.8465   7.5696   4.9358   26.336   5.5752   26.661   8.3423 -0.3254261 10.03378 
1 1 1    2   14   52 o   44.007   3.1372   19.048   2.5053   18.164   2.9443   21.368   4.7690   42.377   3.4740   45.636   5.2250 -3.259834 6.274456 
1 1 1    2   14   53 o   58.221   2.5118   32.697   2.5679   31.031   2.9543   37.843   5.1929   55.501   2.6615   60.942   4.2605 -5.441212 5.023527 
1 1 1    2   14   54 o  111.569   1.7613  125.658   3.3751  125.975   3.8854  124.682   6.8125  112.053   1.7337  111.085   3.0664 0.9673920 3.522553 
1 1 1    2   14   55 o  103.456   1.6030  107.471   3.2482  106.731   4.1832  108.596   5.1549  103.068   2.0293  103.844   2.4820 -0.7755814 3.206042 
1 1 1    2   14   56 o   32.593   4.4647   11.158   2.7695   9.5679   3.5745   13.546   4.3807   29.736   6.2124   35.451   6.4140 -5.714291 8.929354 
1 1 1    2   14   57 o   62.976   2.4297   41.183   2.9402   44.067   3.7582   36.634   4.7203   66.033   2.8457   59.919   3.9389 6.114010 4.859343 
1 1 1    2   14   58 o   19.945   5.2786   3.2912   2.9818   5.1601   3.8390   0.4491   4.7342   22.260   7.3867   17.630   7.5425 4.629919 10.55712 
1 1 1    2   14   59 o   63.452   2.5811   41.188   3.1820   41.862   4.0666   40.124   5.1100   64.264   3.1640   62.639   4.0789 1.625637 5.162200 
1 1 1    2   14   60 o   28.841   5.1010   9.5662   3.0194   12.104   4.0458   6.3761   4.5364   33.363   6.2934   24.319   8.0297 9.044046 10.20210 
1 1 1    2   14   61 o   37.214   4.4923   14.698   3.2574   12.841   4.3839   16.987   4.8674   34.269   6.6330   40.159   6.0602 -5.889172 8.984552 
1 1 1    2   14   62 o   30.265   5.4887   10.240   3.3252   9.8353   4.4725   10.740   4.9723   29.665   7.5239   30.865   7.9934 -1.199591 10.97740 
1 1 1    2   14   63 o   45.204   3.9595   21.802   3.4956   25.792   4.8108   17.339   5.0878   49.935   4.8171   40.473   6.2854 9.461674 7.919033 
1 1 1    2   14   64 o   85.585   2.3595   74.551   4.0339   75.468   5.5915   73.556   5.8252   86.173   3.2443   84.996   3.4267 1.176857 4.718909 
1 1 1    2   14   65 o   31.601   5.9700   11.611   3.8855   13.507   5.4632   9.6707   5.5272   34.303   8.0859   28.899   8.7854 5.403959 11.94002 
1 1 1    2   14   66 f   54.018   3.7247   30.484   4.0226   30.714   5.7765   30.267   5.6049   54.189   5.3300   53.848   5.2044 0.3414917 7.449461 
1 1 1    2   14   67 o   30.820   6.0841   10.910   3.9011   12.643   5.7419   9.4255   5.3165   32.997   8.6103   28.643   8.5980 4.353991 12.16811 
1 1 1    2   14   68 o   53.514   3.7746   30.120   4.0303   28.745   5.8047   31.400   5.6002   52.226   5.5573   54.802   5.1095 -2.575748 7.549164 
1 1 1    2   14   69 f   27.441   6.3320   8.6149   4.0566   6.7908   5.8194   10.339   5.6578   25.183   9.0479   29.699   8.8606 -4.516537 12.66393 
1 1 1    2   14   70 o   23.056   5.9805   4.7945   3.8654   0.9968   5.5100   8.4744   5.4240   18.965   8.1262   27.148   8.7766 -8.182783 11.96093 
1 1 1    2   14   71 o   41.276   5.2977   19.064   4.2687   21.621   6.3180   16.916   5.7903   44.257   7.1378   38.296   7.8304 5.961391 10.59545 
1 1 1    2   14   72 o   21.774   6.4858   3.2071   4.7674   4.0309   7.3467   2.6079   6.2658   22.819   9.5622   20.728   8.7651 2.090548 12.97157 
1 1 1    2   14   73 o   19.785   6.1627   0.5435   4.7638  -0.8230   7.0146   1.7133   6.4900   19.216   8.6576   20.355   8.7729 -1.138605 12.32546 
1 1 1    2   14   74 o   21.719   6.8243   1.3565   5.9449   0.0205   8.7683   2.4930   8.0876   21.278   9.6281   22.161   9.6739 -0.8823528 13.64857 
1 1 1    2   14   75 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   15    0 o  120.304   2.2913  145.369   5.4986  150.275   7.7006  140.266   7.8541  122.393   3.1505  118.216   3.3278 -0.000000 0.000000 
1 1 1    2   15    1 o  222.569   2.4951  496.767   11.105  501.692   15.856  492.025   15.558  223.648   3.5448  221.489   3.5122 2.159134 4.990115 
1 1 1    2   15    2 o   69.322   1.7218   48.046   2.3827   52.372   3.4397   44.056   3.3037   72.319   2.3782   66.325   2.4905 5.993874 3.443584 
1 1 1    2   15    3 o  134.013   1.6970  179.789   4.5475  182.550   6.5108  177.159   6.3543  135.016   2.4111  133.010   2.3887 2.006912 3.393989 
1 1 1    2   15    4 o   80.966   1.6207   65.639   2.6244   65.794   3.7068   65.484   3.7160   81.062   2.2864   80.870   2.2975 0.1915283 3.241349 
1 1 1    2   15    5 o  117.064   1.6141  137.215   3.7791  137.804   5.3434  136.626   5.3455  117.316   2.2774  116.813   2.2881 0.5031052 3.228275 
1 1 1    2   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   15    7 o  130.457   1.6944  170.364   4.4199  174.445   6.3227  166.463   6.1812  131.984   2.3952  128.929   2.3971 3.054916 3.388707 
1 1 1    2   15    8 o   76.182   1.7940   58.159   2.7305   58.809   3.7861   57.455   3.9415   76.629   2.4704   75.735   2.6022 0.8933945 3.588079 
1 1 1    2   15    9 o  156.598   1.9076  245.583   5.9733  251.296   8.5421  240.115   8.3560  158.380   2.6967  154.816   2.6987 3.563858 3.815128 
1 1 1    2   15   10 o  120.017   1.4475  142.807   3.1248  141.062   3.6755  147.357   5.9351  118.734   1.5478  121.300   2.4465 -2.565727 2.894953 
1 1 1    2   15   11 o  152.093   1.6268  231.059   4.5810  230.128   5.5135  233.134   8.2323  151.637   1.8180  152.549   2.6983 -0.9116364 3.253582 
1 1 1    2   15   12 o  159.982   1.6844  257.022   5.0356  258.337   6.1232  254.276   8.8508  160.656   1.9057  159.307   2.7779 1.348663 3.368728 
1 1 1    2   15   13 o  116.943   1.4565  131.359   2.9427  126.266   3.3637  147.970   6.0747  112.337   1.4971  121.549   2.4989 -9.212105 2.913027 
1 1 1    2   15   14 o  270.458   2.4515  740.940   11.654  749.140   13.602  718.303   22.601  273.495   2.4867  267.421   4.2257 6.073700 4.903068 
1 1 1    2   15   15 o  119.581   1.4045  144.627   2.7516  145.757   3.1084  140.538   5.9143  120.705   1.2876  118.457   2.4964 2.248329 2.808918 
1 1 1    2   15   16 o  102.771   1.4137  104.828   2.2716  104.291   2.5182  107.172   5.2636  102.103   1.2331  103.439   2.5443 -1.336136 2.827379 
1 1 1    2   15   17 o  180.117   1.7600  319.813   5.2854  315.756   5.9814  334.263   11.289  177.630   1.6837  182.604   3.0912 -4.973480 3.519960 
1 1 1    2   15   18 o  126.490   1.5023  155.908   3.1782  152.529   3.5937  168.038   6.8087  123.468   1.4553  129.512   2.6286 -6.043488 3.004576 
1 1 1    2   15   19 o  187.562   1.8169  351.028   5.7775  349.804   6.5994  355.045   11.954  186.953   1.7650  188.172   3.1765 -1.219879 3.633896 
1 1 1    2   15   20 o  111.804   1.5345  126.095   2.9651  127.035   3.4270  123.298   5.9143  112.675   1.5207  110.934   2.6657 1.740608 3.068944 
1 1 1    2   15   21 o  127.654   1.5251  160.460   3.1679  158.565   3.5525  167.819   6.9998  125.889   1.4110  129.419   2.7043 -3.529572 3.050283 
1 1 1    2   15   22 f   42.781   2.7737   13.633   1.9658   10.512   2.1631   28.439   4.7110   32.374   3.3408   53.189   4.4286 -20.81453 5.547360 
1 1 1    2   15   23 o  118.072   1.5465  134.507   2.9352  131.217   3.2681  148.234   6.6754  114.518   1.4269  121.626   2.7442 -7.107849 3.093029 
1 1 1    2   15   24 o  110.072   1.5612  121.242   3.4370  121.242   3.4370  ?   ?   110.072   1.5612  ?   ?       ?      ? 
1 1 1    2   15   25 o   77.695   1.9363   52.917   2.5815   46.794   2.9041   75.981   5.6362   68.360   2.1241   87.029   3.2381 -18.66979 3.872633 
1 1 1    2   15   26 o  109.391   1.6438  117.468   2.8864  115.889   3.2203  123.919   6.5088  107.614   1.4962  111.168   2.9275 -3.554131 3.287673 
1 1 1    2   15   27 o  160.462   1.7314  257.211   4.6734  256.554   5.3214  259.424   9.7718  160.101   1.6619  160.824   3.0380 -0.7228394 3.462890 
1 1 1    2   15   28 o   42.221   3.3339   17.660   2.1857   17.487   2.4162   18.440   5.1286   41.759   2.8930   42.684   6.0076 -0.9253731 6.667887 
1 1 1    2   15   29 o   62.585   2.3014   35.247   2.3550   32.617   2.6126   46.646   5.4393   57.060   2.2893   68.111   3.9930 -11.05085 4.602742 
1 1 1    2   15   30 o  161.511   1.7971  258.157   5.0785  254.723   5.8767  268.288   10.093  159.504   1.8422  163.518   3.0862 -4.014099 3.594166 
1 1 1    2   15   31 f   48.880   3.0434   24.125   2.4174   24.176   2.7198   23.934   5.2749   49.100   2.7697   48.660   5.4201 0.4392014 6.086782 
1 1 1    2   15   32 o  106.142   1.7498  110.663   3.1056  108.858   3.5159  117.068   6.6246  104.279   1.6858  108.005   3.0668 -3.726265 3.499618 
1 1 1    2   15   33 o  173.648   1.8727  301.006   5.7744  299.409   6.7503  305.362   11.149  172.904   1.9520  174.393   3.1965 -1.489273 3.745371 
1 1 1    2   15   34 o  133.071   1.7404  173.611   4.0489  169.625   4.6728  185.620   8.1107  130.152   1.7951  135.990   2.9821 -5.837173 3.480716 
1 1 1    2   15   35 o   83.120   1.9384   68.386   2.7595   67.527   3.1600   71.142   5.6631   82.107   1.9243   84.133   3.3656 -2.026299 3.876855 
1 1 1    2   15   36 o   47.533   3.2151   23.445   2.5930   24.044   2.9873   21.614   5.2225   48.926   3.0529   46.140   5.6593 2.785660 6.430256 
1 1 1    2   15   37 o   89.486   1.9192   77.104   2.9479   74.202   3.3604   86.796   6.1409   86.059   1.9524   92.913   3.3047 -6.853264 3.838336 
1 1 1    2   15   38 o   82.122   1.9782   65.260   2.8042   63.003   3.2073   72.585   5.7774   79.293   2.0224   84.951   3.4004 -5.657845 3.956427 
1 1 1    2   15   39 o   81.239   2.0250   63.347   2.8723   60.491   3.2971   72.340   5.8499   77.685   2.1221   84.792   3.4495 -7.106636 4.050004 
1 1 1    2   15   40 o  192.186   1.9928  371.405   6.9165  371.897   8.1857  370.178   12.932  192.597   2.1251  191.776   3.3717 0.8210449 3.985501 
1 1 1    2   15   41 o   32.829   4.4960   11.024   2.5784   10.749   3.0052   11.790   5.0192   32.568   4.6138   33.091   7.7182 -0.5231705 8.992088 
1 1 1    2   15   42 o  100.340   1.8058   99.745   3.2522   98.069   3.8167  104.187   6.2143   98.912   1.9293  101.769   3.0531 -2.856766 3.611632 
1 1 1    2   15   43 o   38.755   3.7619   14.914   2.6255   14.431   3.0791   16.202   5.0256   37.781   4.0749   39.730   6.3248 -1.948505 7.523813 
1 1 1    2   15   44 o   52.825   2.7803   27.536   2.6775   26.606   3.1643   29.879   5.0243   51.406   3.0777   54.244   4.6312 -2.838188 5.560619 
1 1 1    2   15   45 o   60.984   2.4795   38.412   2.7029   39.553   3.2032   35.591   5.0366   62.730   2.5532   59.237   4.2512 3.492867 4.958954 
1 1 1    2   15   46 o   18.969   4.5214   2.9878   2.5560   6.1875   3.0144  -5.1988   4.8217   24.032   6.2236   13.906   6.5604 10.12635 9.042790 
1 1 1    2   15   47 o   78.757   1.9834   62.368   2.8269   62.231   3.3478   62.710   5.2770   78.725   2.1262   78.789   3.3489 -0.6399536E-01 3.966829 
1 1 1    2   15   48 o   85.649   1.9150   74.885   2.9665   76.289   3.5310   71.517   5.4695   87.167   2.0254   84.130   3.2506 3.036995 3.829962 
1 1 1    2   15   49 o  103.037   1.7813  107.481   3.2442  108.173   3.7946  105.601   6.2543  103.821   1.8275  102.253   3.0582 1.568138 3.562666 
1 1 1    2   15   50 o   50.128   3.0927   27.381   2.6927   29.553   3.1907   22.005   5.0192   54.101   2.9488   46.155   5.4373 7.945896 6.185411 
1 1 1    2   15   51 o   77.667   2.0655   61.073   2.8621   61.270   3.3640   60.557   5.4468   78.067   2.1546   77.267   3.5246 0.7995453 4.130994 
1 1 1    2   15   52 o   21.889   5.3453   4.4753   2.6079   3.9913   3.0532   5.7809   5.0147   19.820   6.5875   23.958   8.4199 -4.137543 10.69061 
1 1 1    2   15   53 o   16.066   4.8147   0.3756   2.7372   1.8081   3.5587  -1.6995   4.2833   17.147   6.8602   14.985   6.7575 2.161799 9.629433 
1 1 1    2   15   54 o   50.812   2.9345   26.960   2.8814   29.023   3.7221   23.875   4.5517   53.454   3.4816   48.169   4.7247 5.285416 5.868917 
1 1 1    2   15   55 f   49.132   3.1205   25.072   2.9645   26.073   3.7886   23.492   4.7608   50.588   3.7446   47.676   4.9929 2.911720 6.241066 
1 1 1    2   15   56 o  142.880   1.6631  205.322   4.6031  203.890   5.8175  207.718   7.5278  142.356   2.0433  143.404   2.6247 -1.047501 3.326255 
1 1 1    2   15   57 o   27.701   5.5655   8.7011   3.2101   9.2382   4.1398   7.8912   5.0836   28.771   7.2037   26.630   8.4856 2.140675 11.13097 
1 1 1    2   15   58 o   36.709   4.8053   14.335   3.4387   12.368   4.5736   16.892   5.2156   33.482   7.0513   39.936   6.5300 -6.453659 9.610519 
1 1 1    2   15   59 o   88.261   2.1227   78.841   3.7454   75.913   5.2147   81.961   5.3829   86.566   3.0119   89.956   2.9920 -3.389671 4.245445 
1 1 1    2   15   60 o   62.200   2.9438   39.643   3.6572   38.499   5.0185   40.939   5.3406   61.270   4.0954   63.130   4.2299 -1.859421 5.887663 
1 1 1    2   15   61 o   47.890   4.3972   24.608   4.1536   22.345   6.2070   26.443   5.5896   45.598   6.8063   50.183   5.5692 -4.585121 8.794419 
1 1 1    2   15   62 o   27.736   5.8248   8.8318   3.7247   12.352   5.0453   4.6155   5.5219   32.907   7.7792   22.564   8.6716 10.34299 11.64958 
1 1 1    2   15   63 o   29.047   6.5857   9.6861   4.3224   9.8514   6.2505   9.5346   5.9839   29.257   9.4179   28.837   9.2082 0.4200592 13.17147 
1 1 1    2   15   64 o   39.371   5.7585   17.424   4.3576   20.420   6.6774   15.202   5.7509   42.325   8.1802   36.417   8.1072 5.907719 11.51701 
1 1 1    2   15   65 o   46.036   4.3501   22.568   3.9991   22.214   5.4895   22.969   5.8376   45.719   6.0035   46.353   6.2969 -0.6337662 8.700167 
1 1 1    2   15   66 o   47.942   4.0707   24.338   3.8906   21.844   5.4032   27.024   5.6067   45.294   5.9645   50.591   5.5412 -5.296383 8.141299 
1 1 1    2   15   67 o   63.548   3.0419   41.690   3.8535   37.315   5.3520   46.400   5.5530   60.013   4.4590   67.083   4.1389 -7.069912 6.083867 
1 1 1    2   15   68 o   87.815   2.7519   79.725   4.8246   77.577   6.9722   81.699   6.6830   86.581   4.0264   89.049   3.7524 -2.468056 5.503868 
1 1 1    2   15   69 o   46.781   5.7612   26.266   5.0936   21.720   7.7491   29.724   6.7589   41.662   9.5063   51.900   6.5114 -10.23809 11.52250 
1 1 1    2   15   70 o   46.297   5.7030   25.105   5.0986   23.275   7.5709   26.624   6.8971   43.794   8.9530   48.799   7.0668 -5.005032 11.40594 
1 1 1    2   15   71 o   22.095   6.9599   1.4298   6.2097   1.2912   9.2821   1.5421   8.3546   22.403   10.031   21.787   9.6506 0.6160889 13.91982 
1 1 1    2   15   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    0 o   54.959   2.9421   30.036   3.1289   27.406   3.9671   34.366   5.0895   51.872   3.8667   58.045   4.4353 -0.000000 0.000000 
1 1 1    2   16    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   16    2 o   63.152   2.6195   0.0000   0.0000  ?   ?    39.955   3.3085  ?   ?    63.152   2.6195      ?      ? 
1 1 1    2   16    3 o  175.479   2.0427  308.617   7.1690  309.217   10.142  308.017   10.135  175.650   2.8871  175.309   2.8905 0.3414459 4.085403 
1 1 1    2   16    4 o  122.403   1.6402  150.019   4.0147  148.776   5.6214  151.312   5.7357  121.887   2.3060  122.920   2.3331 -1.032387 3.280380 
1 1 1    2   16    5 o  117.825   2.3051   0.0000   0.0000  ?   ?   139.025   5.4320  ?   ?   117.825   2.3051      ?      ? 
1 1 1    2   16    6 o  101.259   2.2776  102.677   4.6125  102.677   4.6125  ?   ?   101.259   2.2776  ?   ?       ?      ? 
1 1 1    2   16    7 o  153.666   1.8773  236.562   5.7692  234.644   8.1040  238.533   8.2149  153.036   2.6478  154.297   2.6621 -1.261230 3.754620 
1 1 1    2   16    8 o   54.670   2.2176   29.972   2.4245   30.403   3.4213   29.538   3.4362   55.066   3.1065   54.274   3.1656 0.7916718 4.435290 
1 1 1    2   16    9 o  150.931   2.6387   0.0000   0.0000  ?   ?   228.242   7.9653  ?   ?   150.931   2.6387      ?      ? 
1 1 1    2   16   10 f  140.211   1.8000  196.816   5.0459  202.432   7.2533  191.550   7.0241  142.147   2.5513  138.275   2.5399 3.872467 3.600045 
1 1 1    2   16   11 o   90.562   1.4583   82.199   2.2488   82.274   2.5765   81.958   4.6077   90.679   1.4207   90.445   2.5472 0.2333298 2.916628 
1 1 1    2   16   12 o  146.058   1.5976  214.747   4.3650  216.784   5.3188  210.545   7.6392  147.164   1.8071  144.952   2.6351 2.212631 3.195201 
1 1 1    2   16   13 o   70.339   1.7068   49.980   1.9985   50.321   2.2712   48.812   4.2066   70.909   1.6015   69.768   3.0147 1.141235 3.413647 
1 1 1    2   16   14 o  122.394   1.4283  150.935   2.8489  151.625   3.2095  148.371   6.1859  123.103   1.3036  121.684   2.5418 1.419151 2.856593 
1 1 1    2   16   15 o  148.769   1.5505  222.645   3.8839  223.491   4.4313  219.841   8.0667  149.443   1.4826  148.094   2.7235 1.349609 3.100911 
1 1 1    2   16   16 o   89.594   1.4872   77.789   1.9582   76.603   2.1300   84.268   4.9767   87.502   1.2171   91.687   2.7139 -4.185661 2.974349 
1 1 1    2   16   17 o  103.173   1.5116   99.990   2.5773   95.291   2.8849  118.570   5.7364   97.581   1.4782  108.765   2.6371 -11.18295 3.023124 
1 1 1    2   16   18 o   92.280   1.5711   81.174   2.2679   78.832   2.5008   92.023   5.3817   88.758   1.4088   95.802   2.8088 -7.044006 3.142282 
1 1 1    2   16   19 o  170.815   1.7156  293.771   4.9895  295.058   5.7216  289.683   10.195  171.691   1.6663  169.939   2.9995 1.752090 3.431276 
1 1 1    2   16   20 o  107.418   1.5357  115.790   2.6070  115.926   2.9042  115.227   5.9157  107.635   1.3491  107.201   2.7592 0.4334793 3.071329 
1 1 1    2   16   21 o  130.538   1.5481  172.298   3.3490  173.583   3.7999  167.826   7.0887  131.702   1.4426  129.374   2.7396 2.328003 3.096222 
1 1 1    2   16   22 o   62.433   2.0817   39.001   1.9489   38.949   2.1378   39.257   4.7424   62.376   1.7136   62.491   3.7945 -0.1147575 4.163493 
1 1 1    2   16   23 o   75.629   1.8415   57.951   2.2259   58.362   2.4927   56.332   4.9457   76.357   1.6322   74.902   3.3015 1.455162 3.682932 
1 1 1    2   16   24 o   29.726   4.1707   8.3498   1.9367   7.8869   2.1356   10.494   4.5962   28.005   3.8128   31.447   7.4191 -3.441753 8.341463 
1 1 1    2   16   25 o   82.056   1.8008   68.897   2.3320   69.803   2.6050   65.242   5.2332   83.508   1.5597   80.604   3.2463 2.904060 3.601530 
1 1 1    2   16   26 o   99.592   1.6790   98.433   2.8284   97.586   3.2235  101.268   5.8956   98.731   1.6325  100.452   2.9345 -1.721191 3.358029 
1 1 1    2   16   27 o  115.791   1.6038  133.930   3.0831  133.577   3.4918  135.180   6.5676  115.518   1.5114  116.064   2.8293 -0.5463791 3.207677 
1 1 1    2   16   28 o   65.707   2.1706   44.043   2.3420   44.573   2.6515   42.162   4.9951   66.703   1.9876   64.711   3.8595 1.991447 4.341235 
1 1 1    2   16   29 o  104.667   1.6702  110.082   2.9417  110.285   3.3540  109.408   6.1241  104.952   1.5979  104.382   2.9335 0.5700226 3.340426 
1 1 1    2   16   30 o   50.363   2.8965   27.564   2.3046   29.020   2.6056   22.332   4.9399   53.792   2.4219   46.934   5.2625 6.857410 5.793081 
1 1 1    2   16   31 o   36.587   4.1199   14.700   2.4683   15.560   2.8640   12.217   4.8667   39.316   3.6422   33.858   7.3912 5.457386 8.239848 
1 1 1    2   16   32 o   33.214   4.1900   11.169   2.2760   10.946   2.5808   11.948   4.8278   32.957   3.9154   33.470   7.4090 -0.5129166 8.379960 
1 1 1    2   16   33 o  105.624   1.6864  111.858   3.0150  111.816   3.4445  111.998   6.2353  105.667   1.6299  105.580   2.9529 0.8699036E-01 3.372852 
1 1 1    2   16   34 o  194.480   1.9826  382.080   6.9618  384.891   8.2505  375.130   12.972  195.927   2.1055  193.033   3.3601 2.893936 3.965281 
1 1 1    2   16   35 o   48.357   2.9464   22.103   2.6404   19.840   3.1219   27.790   4.9490   44.369   3.5181   52.346   4.7272 -7.977459 5.892706 
1 1 1    2   16   36 o  103.796   1.7386  110.324   3.0861  112.435   3.5604  103.944   6.1888  105.940   1.6804  101.652   3.0441 4.287849 3.477109 
1 1 1    2   16   37 o   46.161   3.0584   20.922   2.4545   20.288   2.8213   22.899   4.9780   44.897   3.1420   47.425   5.2483 -2.528965 6.116876 
1 1 1    2   16   38 o  140.465   1.7026  200.870   4.1945  203.965   4.8957  192.328   8.1334  142.669   1.7158  138.262   2.9413 4.406586 3.405149 
1 1 1    2   16   39 o   57.977   2.5358   34.819   2.5660   35.806   2.9990   32.121   4.9573   59.695   2.5120   56.260   4.4057 3.435123 5.071520 
1 1 1    2   16   40 o   51.567   2.7453   25.512   2.5266   23.940   2.9280   30.092   4.9996   48.749   3.0032   54.386   4.5964 -5.637817 5.490550 
1 1 1    2   16   41 o   45.664   3.0357   19.114   2.5465   16.349   2.9759   26.675   4.9212   40.195   3.7018   51.133   4.8122 -10.93825 6.071308 
1 1 1    2   16   42 o   64.370   2.3440   41.904   2.7062   41.964   3.1897   41.750   5.1125   64.597   2.4689   64.143   3.9853 0.4543762 4.688072 
1 1 1    2   16   43 o   75.845   2.0464   59.110   2.8011   60.664   3.3364   55.400   5.1560   77.708   2.1468   73.983   3.4846 3.725052 4.092782 
1 1 1    2   16   44 o   60.232   2.5122   37.673   2.7073   38.892   3.2135   34.693   5.0253   62.141   2.5856   58.324   4.3081 3.817371 5.024490 
1 1 1    2   16   45 o   50.716   2.9818   27.208   2.6860   28.522   3.1906   24.011   4.9770   53.140   3.0021   48.292   5.1529 4.848011 5.963657 
1 1 1    2   16   46 o   45.422   3.3591   22.655   2.6500   24.585   3.1473   17.954   4.9120   49.297   3.1922   41.548   5.9112 7.748302 6.718110 
1 1 1    2   16   47 o   46.323   3.1494   21.569   2.6650   21.000   3.1612   22.968   4.9546   45.497   3.4740   47.149   5.2542 -1.652088 6.298843 
1 1 1    2   16   48 o  107.822   1.7760  116.954   3.4058  116.658   3.9894  117.748   6.5406  107.771   1.8509  107.874   3.0316 -0.1033173 3.551935 
1 1 1    2   16   49 f   20.797   5.3532   2.6372   2.7062   0.8680   3.1578   7.5300   5.2515   15.259   6.3237   26.334   8.6394 -11.07449 10.70645 
1 1 1    2   16   50 o   99.562   1.9177  100.668   3.3480  101.326   3.8996   98.825   6.5299  100.414   1.9417   98.710   3.3076 1.704399 3.835466 
1 1 1    2   16   51 o   60.556   2.6384   37.648   3.1206   38.709   4.0381   36.074   4.9170   61.757   3.2693   59.354   4.1421 2.403172 5.276838 
1 1 1    2   16   52 o   45.468   3.3961   20.765   3.0220   18.582   3.8256   24.387   4.9281   42.473   4.5036   48.463   5.0844 -5.989792 6.792202 
1 1 1    2   16   53 f  136.240   1.7002  187.227   4.4865  187.402   5.6805  186.938   7.3147  136.466   2.0813  136.013   2.6890 0.4530792 3.400337 
1 1 1    2   16   54 o   26.146   5.4832   6.5360   3.1434   3.5335   3.9327   11.848   5.2310   19.909   7.4021   32.383   8.0914 -12.47412 10.96633 
1 1 1    2   16   55 o   20.009   5.6170   2.8602   3.3687   3.9017   4.3105   1.2261   5.3995   20.766   7.7437   19.253   8.1387 1.512476 11.23397 
1 1 1    2   16   56 o   74.488   2.5523   55.917   3.7286   53.334   4.7764   59.946   5.9656   72.432   3.2972   76.543   3.8969 -4.111000 5.104632 
1 1 1    2   16   57 o  111.170   1.8790  125.072   4.1637  125.965   5.6728  124.028   6.1307  111.655   2.5403  110.686   2.7694 0.9692688 3.758030 
1 1 1    2   16   58 o   41.082   4.8470   18.743   3.7801   20.163   4.9626   16.782   5.8342   43.716   5.6760   38.448   7.8587 5.268181 9.694064 
1 1 1    2   16   59 o   78.348   2.9209   64.265   4.4779   75.603   6.1583   51.547   6.5226   86.082   3.5770   70.614   4.6185 15.46849 5.841717 
1 1 1    2   16   60 o   23.055   6.2334   4.8123   4.0724   3.1727   5.9239   6.2814   5.6075   21.527   8.7536   24.583   8.8768 -3.056601 12.46687 
1 1 1    2   16   61 o   44.958   4.5961   21.639   4.1249   23.523   5.9982   19.949   5.6816   46.856   6.4007   43.060   6.5974 3.796307 9.192116 
1 1 1    2   16   62 o   30.086   6.1610   10.613   3.9482   12.044   5.5316   9.1277   5.6371   32.107   8.4852   28.065   8.9349 4.041866 12.32197 
1 1 1    2   16   63 o   21.057   5.8775   2.6452   3.9016   6.7109   5.6278  -1.1172   5.4138   24.949   8.9043   17.165   7.6741 7.783356 11.75498 
1 1 1    2   16   64 o   88.575   2.8658   80.841   5.0612   81.926   7.4739   79.922   6.8784   89.025   4.1976   88.125   3.9026 0.9002686 5.731530 
1 1 1    2   16   65 f   49.773   5.5058   28.074   5.3131   33.998   8.2034   23.794   6.9733   54.636   7.5073   44.910   8.0557 9.725246 11.01158 
1 1 1    2   16   66 o   43.910   6.3022   22.501   5.4228   30.343   8.3422   16.763   7.1361   51.302   8.1304   36.517   9.6315 14.78464 12.60434 
1 1 1    2   16   67 f   32.296   7.3277   13.811   5.3802   12.789   8.1149   14.612   7.1869   31.052   10.730   33.540   9.9823 -2.488529 14.65536 
1 1 1    2   16   68 o   34.213   7.9805   16.530   6.6256   11.584   9.7959   20.700   8.9952   29.614   11.515   38.813   11.053 -9.198984 15.96104 
1 1 1    2   17    0 o  116.634   2.3246  136.672   5.3750  136.262   8.0876  136.996   7.1935  116.446   3.4795  116.821   3.0836 0.000000 0.000000 
1 1 1    2   17    1 o   77.612   1.6545   60.351   2.5678   58.752   3.6109   61.987   3.6522   76.571   2.3578   78.653   2.3217 -2.082382 3.309061 
1 1 1    2   17    2 o  130.684   1.7037  171.136   4.4527  172.333   6.3431  169.973   6.2520  131.133   2.4186  130.235   2.4003 0.8985901 3.407471 
1 1 1    2   17    3 o  145.432   1.8126  211.910   5.2705  216.361   7.5707  207.725   7.3418  146.911   2.5766  143.953   2.5501 2.958206 3.625151 
1 1 1    2   17    4 o  118.410   1.6492  140.328   3.9030  144.908   5.6500  136.148   5.3980  120.254   2.3492  116.566   2.3154 3.687973 3.298477 
1 1 1    2   17    5 o  135.278   1.7498  183.396   4.7337  181.246   6.6464  185.610   6.7437  134.474   2.4712  136.082   2.4778 -1.608231 3.499521 
1 1 1    2   17    6 o   99.205   1.6296   98.561   3.2324  101.214   4.6344   96.047   4.5107  100.505   2.3056   97.905   2.3036 2.599182 3.259167 
1 1 1    2   17    7 o   75.710   1.7570   57.452   2.6604   56.847   3.7507   58.065   3.7742   75.309   2.4902   76.111   2.4794 -0.8028564 3.514045 
1 1 1    2   17    8 o   23.503   4.5684   5.7148   2.2788   3.8663   3.1900   7.6413   3.2565   20.083   6.7334   26.922   6.1760 -6.839476 9.136819 
1 1 1    2   17    9 o   71.888   1.8749   51.816   2.6956   51.294   3.7978   52.347   3.8266   71.522   2.6550   72.253   2.6481 -0.7310257 3.749847 
1 1 1    2   17   10 o  102.978   1.6954  106.293   3.4909  106.798   4.8922  105.769   4.9829  103.229   2.3696  102.726   2.4254 0.5038757 3.390764 
1 1 1    2   17   11 o  136.558   1.8081  186.892   4.9368  183.976   6.8832  189.980   7.0844  135.464   2.5406  137.652   2.5733 -2.188126 3.616153 
1 1 1    2   17   12 o   69.847   1.9858   49.009   2.7701   50.969   3.8724   46.954   3.9644   71.286   2.7161   68.407   2.8976 2.879433 3.971576 
1 1 1    2   17   13 o  150.633   1.6361  228.621   4.6152  230.919   5.6305  223.914   8.0572  151.852   1.8539  149.413   2.6963 2.439041 3.272160 
1 1 1    2   17   14 o   33.754   3.0070   10.476   1.6625   9.8077   1.8493   13.292   3.7961   31.259   2.9580   36.249   5.2362 -4.989557 6.013924 
1 1 1    2   17   15 o   82.212   1.6092   64.920   2.2537   62.522   2.5602   73.174   4.7499   79.026   1.6199   85.398   2.7810 -6.372437 3.218388 
1 1 1    2   17   16 o  109.271   1.4875  117.710   2.4692  116.694   2.7127  122.623   5.9633  107.987   1.2560  110.555   2.6970 -2.568604 2.975090 
1 1 1    2   17   17 o   95.426   1.5335   90.462   2.1744   90.072   2.3778   92.455   5.3733   94.872   1.2531   95.980   2.7992 -1.108009 3.066900 
1 1 1    2   17   18 o   83.079   1.6049   66.020   1.9153   64.702   2.0705   73.837   5.0427   80.406   1.2875   85.752   2.9403 -5.346306 3.209801 
1 1 1    2   17   19 o  130.352   1.5247  169.471   3.2414  168.870   3.6456  171.743   7.0831  129.887   1.4034  130.817   2.7073 -0.9291229 3.049370 
1 1 1    2   17   20 o  108.089   1.5271  116.289   2.5860  115.798   2.8693  118.418   5.9684  107.562   1.3338  108.616   2.7475 -1.054604 3.054106 
1 1 1    2   17   21 o   88.281   1.6490   79.609   2.2208   80.433   2.4544   75.892   5.2160   89.642   1.3690   86.920   3.0004 2.722168 3.298003 
1 1 1    2   17   22 o   90.659   1.6209   81.378   2.2800   80.785   2.5206   84.050   5.3471   89.836   1.4029   91.483   2.9225 -1.646965 3.241753 
1 1 1    2   17   23 o   45.433   2.8678   21.954   1.8679   22.492   2.0419   19.192   4.6240   47.370   2.1553   43.497   5.3153 3.872936 5.735663 
1 1 1    2   17   24 o   77.588   1.8108   59.634   2.1867   59.181   2.4196   61.654   5.1078   76.878   1.5737   78.299   3.2617 -1.420242 3.621519 
1 1 1    2   17   25 o   83.404   1.7480   71.445   2.3378   72.598   2.6273   67.060   5.1236   85.147   1.5428   81.661   3.1371 3.485703 3.495978 
1 1 1    2   17   26 o   75.195   1.8688   57.875   2.2810   58.680   2.5729   54.916   4.9310   76.537   1.6808   73.853   3.3384 2.683617 3.737631 
1 1 1    2   17   27 o   46.107   2.8536   21.424   2.1417   21.384   2.4092   21.574   4.6764   46.143   2.6106   46.072   5.0752 0.7098770E-01 5.707214 
1 1 1    2   17   28 o   93.506   1.7006   88.323   2.7232   88.861   3.1329   86.659   5.5082   94.183   1.6632   92.830   2.9668 1.353203 3.401214 
1 1 1    2   17   29 o   32.143   4.2937   12.306   2.1682   13.483   2.4593   8.1980   4.5939   36.586   3.3610   27.700   7.9023 8.886221 8.587360 
1 1 1    2   17   30 o  131.713   1.6333  175.803   3.8307  177.890   4.5055  170.361   7.2771  133.247   1.6906  130.180   2.7950 3.067001 3.266541 
1 1 1    2   17   31 o   29.408   4.4393   9.1053   2.2211   9.1652   2.5349   8.9071   4.6095   30.083   4.2131   28.734   7.8153 1.348757 8.878621 
1 1 1    2   17   32 f   56.444   2.3670   30.591   2.3219   29.130   2.6581   35.297   4.7701   53.847   2.4682   59.042   4.0395 -5.195644 4.733916 
1 1 1    2   17   33 o   94.564   1.7378   90.890   2.8783   92.024   3.3547   87.724   5.6039   95.809   1.7507   93.319   3.0026 2.490700 3.475688 
1 1 1    2   17   34 o   62.664   2.2127   38.841   2.3828   38.135   2.7303   41.095   4.8812   61.624   2.2153   63.705   3.8311 -2.080429 4.425445 
1 1 1    2   17   35 o   25.813   4.5368   8.0347   2.3066   9.5337   2.6660   3.5727   4.5996   30.616   4.3540   21.011   7.9607 9.604883 9.073607 
1 1 1    2   17   36 o   75.298   1.9819   57.270   2.5796   57.419   2.9790   56.825   5.1574   75.635   1.9693   74.960   3.4401 0.6753845 3.963886 
1 1 1    2   17   37 o   16.550   4.4897   1.6571   2.3416   3.8033   2.7118  -4.6336   4.6426   19.289   6.2028   13.812   6.4928 5.477160 8.979475 
1 1 1    2   17   38 o   64.776   2.3075   45.494   2.5324   48.738   2.9558   36.539   4.9103   69.644   2.1221   59.908   4.0982 9.735939 4.614992 
1 1 1    2   17   39 o  104.265   1.7054  110.404   3.1036  111.468   3.6083  107.375   6.0849  105.407   1.7116  103.124   2.9503 2.283203 3.410832 
1 1 1    2   17   40 o   43.500   3.3444   20.376   2.4800   21.410   2.8875   17.468   4.8424   46.013   3.1377   40.987   5.9072 5.025650 6.688797 
1 1 1    2   17   41 o   77.185   2.0350   61.720   2.7485   63.512   3.2172   56.879   5.2880   79.502   2.0234   74.869   3.5315 4.633369 4.070098 
1 1 1    2   17   42 o   27.247   4.7481   8.8084   2.5230   10.162   2.9579   5.1936   4.8336   31.444   4.7034   23.049   8.2496 8.395330 9.496193 
1 1 1    2   17   43 o   91.906   1.8806   83.575   3.0193   81.856   3.4862   88.734   6.0393   90.253   1.9313   93.560   3.2275 -3.306641 3.761247 
1 1 1    2   17   44 o   77.182   2.1237   60.150   2.8735   60.021   3.3394   60.518   5.6397   77.239   2.1618   77.126   3.6562 0.1131592 4.247460 
1 1 1    2   17   45 o   59.810   2.6254   36.292   2.7762   36.143   3.2412   36.703   5.3791   59.831   2.7086   59.790   4.4983 0.4022980E-01 5.250840 
1 1 1    2   17   46 o   51.078   3.0647   26.344   2.7887   25.822   3.2594   27.768   5.3871   50.444   3.2307   51.711   5.2088 -1.267132 6.129379 
1 1 1    2   17   47 o  104.610   1.8496  110.143   3.4151  109.691   3.9814  111.400   6.6433  104.452   1.9058  104.767   3.1705 -0.3145981 3.699229 
1 1 1    2   17   48 o   54.454   3.1082   32.160   2.9413   34.227   3.4716   26.901   5.5373   58.128   2.9862   50.780   5.4523 7.348007 6.216442 
1 1 1    2   17   49 o   19.777   5.1169   2.8801   3.0430   6.2821   3.8987  -2.4236   4.8679   24.020   7.3939   15.534   7.0755 8.485518 10.23389 
1 1 1    2   17   50 o   88.151   2.0552   79.129   3.5205   80.801   4.5051   76.506   5.6422   89.486   2.5172   86.816   3.2495 2.669807 4.110448 
1 1 1    2   17   51 o   73.207   2.4932   55.450   3.4996   57.876   4.4251   51.399   5.7183   75.588   2.9271   70.826   4.0369 4.762108 4.986419 
1 1 1    2   17   52 o   26.318   5.6934   8.0074   3.3413   9.4637   4.1394   5.2841   5.6605   29.075   7.1571   23.561   8.8564 5.513926 11.38681 
1 1 1    2   17   53 o   52.182   3.7209   28.749   3.6250   29.242   4.4309   27.752   6.3039   53.303   4.1563   51.061   6.1729 2.241989 7.441726 
1 1 1    2   17   54 o   75.578   2.9097   58.351   4.1561   57.596   5.0932   59.855   7.1901   75.183   3.3872   75.973   4.7320 -0.7904129 5.819319 
1 1 1    2   17   55 o   63.174   3.4053   37.857   4.0908   30.528   4.9366   53.921   7.3083   54.372   4.5397   71.976   5.0769 -17.60458 6.810530 
1 1 1    2   17   56 o   18.372   5.5801   0.5034   3.6185  -0.5262   4.6562   2.0736   5.7498   16.457   7.2580   20.287   8.4778 -3.829708 11.16024 
1 1 1    2   17   57 o   25.301   6.1583   7.0410   3.7677   7.5356   4.9640   6.3688   5.7866   25.881   8.3992   24.721   9.0084 1.160389 12.31657 
1 1 1    2   17   58 o   30.511   6.0369   10.770   3.8172   9.5959   5.1176   12.243   5.7309   28.757   8.3853   32.264   8.6871 -3.506441 12.07389 
1 1 1    2   17   59 o   29.443   6.0932   10.057   3.8326   8.4973   5.2557   11.828   5.6010   27.162   8.6253   31.725   8.6089 -4.562866 12.18644 
1 1 1    2   17   60 o   41.925   5.5935   20.025   4.5693   23.243   6.4874   16.857   6.4368   46.056   7.0430   37.794   8.6917 8.262398 11.18705 
1 1 1    2   17   61 o   23.719   6.7283   3.9679   5.4180  -3.2899   7.9654   10.217   7.3913   18.898   8.7742   28.540   10.203 -9.642195 13.45659 
1 1 1    2   17   62 o   27.902   7.0337   8.9139   5.3931   2.9722   7.8532   14.217   7.4193   22.597   9.6925   33.207   10.195 -10.61013 14.06740 
1 1 1    2   17   63 o   33.719   7.5246   15.052   5.6271   15.941   8.6094   14.388   7.4351   34.261   11.056   33.177   10.210 1.083191 15.04917 
1 1 1    2   17   64 o   28.708   7.8220   10.489   6.3665   8.7694   8.9146   12.278   9.0953   27.203   10.868   30.213   11.252 -3.009960 15.64394 
1 1 1    2   18    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   18    1 o  140.889   1.7901  199.127   5.0439  200.945   7.1824  197.359   7.0848  141.522   2.5376  140.256   2.5257 1.266357 3.580248 
1 1 1    2   18    2 o  111.415   1.6355  124.473   3.6444  124.042   5.1462  124.906   5.1616  111.222   2.3135  111.608   2.3124 -0.3865967 3.270984 
1 1 1    2   18    3 o   71.174   1.7864   50.791   2.5420   52.744   3.6433   48.938   3.5483   72.507   2.5124   69.840   2.5403 2.667381 3.572860 
1 1 1    2   18    4 o   70.281   1.8156   49.570   2.5516   48.650   3.6163   50.482   3.6008   69.628   2.5969   70.933   2.5382 -1.304405 3.631259 
1 1 1    2   18    5 o   52.950   2.2240   28.141   2.3521   30.255   3.3914   26.181   3.2649   54.868   3.0905   51.031   3.1989 3.837372 4.447908 
1 1 1    2   18    6 o  107.163   1.6477  115.062   3.5292  118.127   5.1004  112.246   4.8885  108.528   2.3498  105.797   2.3103 2.730537 3.295336 
1 1 1    2   18    7 o   84.148   1.7072   70.951   2.8709   73.003   4.1606   69.086   3.9666   85.306   2.4387   82.991   2.3897 2.314323 3.414367 
1 1 1    2   18    8 o  102.980   1.6589  106.335   3.4162  108.820   4.8797  103.947   4.7841  104.160   2.3424  101.801   2.3497 2.359535 3.317859 
1 1 1    2   18    9 o   74.606   1.8158   55.691   2.7026   61.570   3.9349   50.440   3.7184   78.328   2.5118   70.884   2.6229 7.443787 3.631586 
1 1 1    2   18   10 o  105.798   1.6883  112.296   3.5723  111.388   5.0341  113.216   5.0702  105.367   2.3888  106.229   2.3864 -0.8616104 3.376624 
1 1 1    2   18   11 f   92.652   1.7151   86.137   3.1776   85.790   4.4511   86.499   4.5377   92.463   2.4070   92.840   2.4439 -0.3764267 3.430143 
1 1 1    2   18   12 o   38.732   4.4731   0.0000   0.0000  ?   ?    15.186   3.4650  ?   ?    38.732   4.4731      ?      ? 
1 1 1    2   18   13 o   94.770   1.7370   90.143   3.2920   92.071   4.6818   88.257   4.6297   95.774   2.4442   93.766   2.4688 2.008453 3.474014 
1 1 1    2   18   14 f   67.690   2.0761   46.122   2.8063   48.987   3.9642   43.244   3.9732   69.812   2.8392   65.569   3.0298 4.242401 4.152186 
1 1 1    2   18   15 o  127.611   1.5282  165.186   3.6042  168.309   4.3577  158.422   6.4122  129.617   1.6810  125.604   2.5525 4.012764 3.056322 
1 1 1    2   18   16 o   88.422   1.5203   78.629   2.3501   78.858   2.7291   77.974   4.6224   88.735   1.5378   88.109   2.6231 0.6256180 3.040658 
1 1 1    2   18   17 o  102.177   1.5206  105.572   2.7964  106.711   3.3099  102.729   5.2274  103.216   1.6034  101.139   2.5843 2.077347 3.041259 
1 1 1    2   18   18 o  156.903   1.6224  249.535   4.3581  251.934   5.0176  242.166   8.7942  158.595   1.5819  155.212   2.8330 3.383621 3.244702 
1 1 1    2   18   19 o  184.831   1.8118  341.896   5.7068  340.776   6.5353  345.491   11.711  184.408   1.7720  185.255   3.1607 -0.8475647 3.623552 
1 1 1    2   18   20 o   75.026   1.7515   56.190   1.9884   56.011   2.1854   57.050   4.7927   74.785   1.4611   75.267   3.1838 -0.4816360 3.503051 
1 1 1    2   18   21 o   80.725   1.6654   63.874   2.0371   63.068   2.2345   67.837   4.9562   79.358   1.4079   82.092   3.0187 -2.733551 3.330847 
1 1 1    2   18   22 o   34.725   3.7893   14.429   1.7458   15.309   1.9105   9.9759   4.2971   39.037   2.4470   30.412   7.1727 8.625164 7.578647 
1 1 1    2   18   23 o   62.064   2.0768   39.514   1.9471   39.912   2.1466   37.667   4.6251   63.103   1.7008   61.026   3.7895 2.077694 4.153669 
1 1 1    2   18   24 o   89.070   1.6130   78.493   2.3200   77.684   2.5961   81.701   5.1698   88.059   1.4741   90.082   2.8695 -2.022232 3.225990 
1 1 1    2   18   25 o   72.603   1.8155   52.123   2.1422   51.499   2.4018   54.547   4.7372   71.677   1.6755   73.529   3.2213 -1.852089 3.630975 
1 1 1    2   18   26 o   63.921   2.0920   43.789   2.1362   45.744   2.4178   36.830   4.5613   67.538   1.7900   60.304   3.7819 7.233326 4.184089 
1 1 1    2   18   27 o   36.326   3.5907   13.998   2.0015   14.208   2.2457   13.184   4.4137   37.538   2.9912   35.114   6.5288 2.424068 7.181372 
1 1 1    2   18   28 o   80.387   1.8154   68.113   2.4095   70.736   2.7542   59.554   4.9748   83.995   1.6395   76.780   3.2396 7.214737 3.630841 
1 1 1    2   18   29 o   44.320   3.0476   21.588   2.1456   22.796   2.4342   17.382   4.5426   47.586   2.5577   41.053   5.5325 6.532997 6.095152 
1 1 1    2   18   30 o  128.553   1.6239  163.638   3.6090  161.171   4.1496  171.302   7.3127  126.772   1.6366  130.335   2.8054 -3.563156 3.247853 
1 1 1    2   18   31 o   35.028   3.9415   13.480   2.1792   13.963   2.4793   11.840   4.5695   37.140   3.3378   32.917   7.1416 4.222916 7.883088 
1 1 1    2   18   32 o   34.865   4.0276   13.505   2.2533   14.140   2.5855   11.498   4.5947   37.352   3.4610   32.377   7.2738 4.975510 8.055273 
1 1 1    2   18   33 o   18.965   4.9655   3.0638   2.2869   3.0562   2.6564   3.0855   4.4950   17.802   6.1403   20.127   7.8052 -2.325016 9.930982 
1 1 1    2   18   34 o   29.753   4.4068   9.0692   2.3442   8.6065   2.7457   10.313   4.5023   28.953   4.7416   30.553   7.4295 -1.599117 8.813598 
1 1 1    2   18   35 o   18.562   4.9621   2.2555   2.2787   1.4095   2.6446   4.6943   4.4901   15.012   5.9441   22.111   7.9473 -7.099882 9.924297 
1 1 1    2   18   36 o   57.332   2.3931   32.337   2.4032   31.286   2.7722   35.516   4.8209   55.709   2.4881   58.955   4.0886 -3.245560 4.786207 
1 1 1    2   18   37 o   31.523   4.3453   10.036   2.3586   9.4378   2.7141   11.882   4.7675   30.326   4.4749   32.720   7.4499 -2.394630 8.690512 
1 1 1    2   18   38 o   24.680   4.9900   5.0512   2.3971   3.1456   2.7557   10.979   4.8600   18.022   6.2503   31.337   7.7804 -13.31500 9.980066 
1 1 1    2   18   39 o   57.448   2.5887   33.035   2.5731   32.485   2.9607   34.735   5.2016   56.736   2.6091   58.160   4.4718 -1.423786 5.177332 
1 1 1    2   18   40 o   55.926   2.7364   31.738   2.6297   31.536   3.0240   32.364   5.3265   55.864   2.7065   55.988   4.7568 -0.1239853 5.472889 
1 1 1    2   18   41 f   54.023   3.0909   33.241   2.7180   36.348   3.1494   24.177   5.3800   59.983   2.6253   48.064   5.5967 11.91904 6.181843 
1 1 1    2   18   42 o   66.185   2.5131   45.770   2.8434   46.935   3.2888   42.320   5.6586   68.220   2.4104   64.149   4.4105 4.071030 5.026180 
1 1 1    2   18   43 o   32.668   4.9534   10.747   2.8116   9.6397   3.2393   14.129   5.6620   29.966   5.6125   35.370   8.1636 -5.404295 9.906785 
1 1 1    2   18   44 f  107.948   1.9278  115.742   3.5896  113.832   4.1226  121.731   7.2995  106.413   1.9371  109.483   3.3336 -3.070488 3.855535 
1 1 1    2   18   45 o  107.638   1.9553  118.167   3.6518  119.209   4.2332  115.136   7.2204  108.878   1.9440  106.397   3.3931 2.481285 3.910559 
1 1 1    2   18   46 o   66.718   2.8864   46.478   3.4346   47.574   4.0623   43.731   6.4317   68.515   2.9645   64.922   4.9534 3.593147 5.772754 
1 1 1    2   18   47 f   87.803   2.1227   77.703   3.5784   76.425   4.4581   80.018   5.9997   86.965   2.5632   88.642   3.3842 -1.677444 4.245320 
1 1 1    2   18   48 o   57.404   3.0567   33.424   3.3759   31.946   4.1945   36.142   5.6884   55.852   3.7550   58.957   4.8242 -3.104958 6.113347 
1 1 1    2   18   49 o   33.554   5.3397   12.361   3.4082   11.253   4.2856   14.267   5.6219   31.785   6.9337   35.324   8.1223 -3.539276 10.67934 
1 1 1    2   18   50 o   39.481   4.6868   17.023   3.4854   17.495   4.4488   16.273   5.6085   40.877   5.4418   38.086   7.6322 2.790848 9.373557 
1 1 1    2   18   51 o   32.651   5.5323   11.449   3.5935   7.6969   4.6005   17.321   5.7551   26.088   8.0322   39.213   7.6098 -13.12487 11.06460 
1 1 1    2   18   52 o   25.625   6.2267   7.0960   3.8484   5.9499   5.1188   8.5860   5.8365   23.825   8.4932   27.426   9.1079 -3.601316 12.45346 
1 1 1    2   18   53 f   42.170   5.0309   20.776   3.9038   25.607   5.1544   14.276   5.9786   49.420   5.2148   34.919   8.6049 14.50158 10.06178 
1 1 1    2   18   54 o   51.090   3.7400   27.428   3.7966   31.606   5.4741   23.556   5.2700   54.980   4.9783   47.200   5.5827 7.780109 7.479980 
1 1 1    2   18   55 o   26.726   6.5892   7.9704   4.3224   7.1292   5.8473   8.9837   6.4180   25.543   9.0803   27.909   9.5508 -2.365932 13.17837 
1 1 1    2   18   56 o   37.160   6.1551   18.043   5.1036   26.280   6.6938   6.6065   7.8875   48.759   6.8642   25.561   10.219 23.19767 12.31021 
1 1 1    2   18   57 o   51.414   5.3844   31.172   5.1695   35.374   6.8326   25.545   7.9059   57.017   5.9917   45.811   8.9480 11.20613 10.76877 
1 1 1    2   18   58 o   23.270   6.8155   4.3520   5.2224   5.8008   6.9312   2.4493   7.9428   24.211   9.6115   22.329   9.6654 1.882242 13.63091 
1 1 1    2   18   59 o   41.326   6.7684   21.261   5.4744   17.675   7.2678   25.964   8.3230   37.115   9.6881   45.538   9.4544 -8.422604 13.53679 
1 1 1    2   18   60 o   24.027   7.5071   2.8867   7.0750   0.3808   9.5624   5.9176   10.517   22.171   10.042   25.882   11.162 -3.710850 15.01422 
1 1 1    2   19    0 o   43.438   4.2166   20.106   3.1776   19.845   5.6734   20.226   3.8356   42.724   7.1794   44.151   4.4244 0.000000 0.000000 
1 1 1    2   19    1 o   68.840   2.5647   47.645   3.5311   47.645   3.5311  ?   ?    68.840   2.5647  ?   ?       ?      ? 
1 1 1    2   19    2 o  126.282   1.7142  160.237   4.3291  160.714   6.1638  159.772   6.0816  126.465   2.4370  126.100   2.4114 0.3648911 3.428370 
1 1 1    2   19    3 o   50.752   2.2709   26.052   2.2936   23.020   3.2368   29.109   3.2505   47.753   3.3891   53.751   3.0236 -5.997543 4.541864 
1 1 1    2   19    4 f   73.273   1.7610   53.959   2.5794   54.174   3.7114   53.759   3.5874   73.408   2.5279   73.138   2.4525 0.2703705 3.522080 
1 1 1    2   19    5 o   71.919   1.7870   52.028   2.5685   51.044   3.6808   52.963   3.5858   71.246   2.5831   72.591   2.4699 -1.344269 3.573912 
1 1 1    2   19    6 o   54.625   2.1465   30.066   2.3440   30.203   3.3684   29.938   3.2638   54.740   3.0768   54.510   2.9937 0.2298737 4.292912 
1 1 1    2   19    7 o  127.545   1.7362  163.480   4.4285  161.214   6.2081  165.827   6.3191  126.647   2.4509  128.443   2.4599 -1.796364 3.472487 
1 1 1    2   19    8 o   97.501   1.6727   95.402   3.2596   98.962   4.7156   92.144   4.5107   99.239   2.3759   95.763   2.3551 3.475876 3.345378 
1 1 1    2   19    9 o   50.851   3.2813   0.0000   0.0000  ?   ?    26.101   3.3371  ?   ?    50.851   3.2813      ?      ? 
1 1 1    2   19   10 o  126.284   1.7324  160.322   4.3755  161.346   6.1955  159.303   6.1802  126.688   2.4452  125.881   2.4548 0.8073502 3.464832 
1 1 1    2   19   11 o   60.314   2.9290   0.0000   0.0000  ?   ?    36.658   3.5333  ?   ?    60.314   2.9290      ?      ? 
1 1 1    2   19   12 o   87.298   1.7475   76.616   3.0505   78.764   4.3469   74.531   4.2818   88.506   2.4557   86.089   2.4868 2.417305 3.494982 
1 1 1    2   19   13 o   55.119   2.3178   30.711   2.5465   33.950   3.6329   27.581   3.5705   58.003   3.1316   52.235   3.4178 5.767712 4.635530 
1 1 1    2   19   14 o   51.887   2.4765   27.234   2.5689   26.185   3.6124   28.308   3.6540   50.867   3.5508   52.906   3.4533 -2.038887 4.953083 
1 1 1    2   19   15 f   41.482   3.0635   17.520   2.5413   17.167   3.5713   17.881   3.6169   41.056   4.3493   41.907   4.3154 -0.8507004 6.126967 
1 1 1    2   19   16 o   35.747   3.6098   13.113   2.5808   13.202   3.6514   13.025   3.6481   35.871   5.0897   35.624   5.1203 0.2466011 7.219587 
1 1 1    2   19   17 o   83.454   1.5535   71.783   2.2374   73.648   2.5975   66.422   4.4048   85.717   1.5152   81.192   2.7126 4.524887 3.107039 
1 1 1    2   19   18 f   74.863   1.6838   58.569   2.1577   60.810   2.5040   52.105   4.2524   77.874   1.6077   71.851   2.9591 6.022507 3.367676 
1 1 1    2   19   19 o   93.832   1.5514   89.452   2.6432   90.815   3.1511   86.216   4.8547   95.156   1.6558   92.508   2.6240 2.647766 3.102706 
1 1 1    2   19   20 o   68.242   1.8013   45.533   2.2046   43.899   2.5751   50.015   4.2655   66.118   1.9474   70.366   3.0309 -4.247849 3.602623 
1 1 1    2   19   21 o   51.601   2.1667   25.031   1.6458   24.196   1.7846   29.778   4.2569   49.099   1.8173   54.103   3.9340 -5.003925 4.333490 
1 1 1    2   19   22 o   43.516   2.6941   19.428   1.7549   19.524   1.9286   18.967   4.2310   44.067   2.1883   42.965   4.9238 1.101959 5.388191 
1 1 1    2   19   23 o   47.267   2.4173   19.195   1.8174   17.286   1.9906   28.762   4.4556   41.439   2.4018   53.095   4.1959 -11.65593 4.834675 
1 1 1    2   19   24 o   33.071   3.9143   12.310   1.9353   12.821   2.1619   10.250   4.3417   35.614   3.0352   30.527   7.2162 5.087263 7.828553 
1 1 1    2   19   25 o   93.525   1.5881   88.007   2.4580   88.009   2.7828   87.997   5.2422   93.688   1.4852   93.362   2.8075 0.3261261 3.176103 
1 1 1    2   19   26 o   74.919   1.8246   57.208   2.2348   57.668   2.5240   55.535   4.8083   75.807   1.6647   74.031   3.2475 1.776253 3.649298 
1 1 1    2   19   27 o   61.396   2.1578   39.858   2.1632   41.237   2.4605   35.165   4.5395   64.062   1.9204   58.730   3.8647 5.331955 4.315558 
1 1 1    2   19   28 o   47.663   2.7738   24.027   2.1295   24.669   2.4064   21.710   4.5723   49.475   2.4320   45.850   4.9861 3.625217 5.547616 
1 1 1    2   19   29 o  126.674   1.6066  158.920   3.4554  156.630   3.9403  166.542   7.1894  124.950   1.5768  128.398   2.7997 -3.448082 3.213138 
1 1 1    2   19   30 o   35.879   3.9183   14.459   2.1570   15.118   2.4395   12.102   4.6178   38.632   3.1574   33.126   7.1725 5.505215 7.836680 
1 1 1    2   19   31 f   49.693   2.6953   25.354   2.2259   25.503   2.5302   24.846   4.6818   50.286   2.5158   49.100   4.7676 1.186523 5.390678 
1 1 1    2   19   32 o   46.754   2.8230   21.499   2.2699   20.715   2.5931   24.070   4.6953   45.251   2.8652   48.257   4.8649 -3.006611 5.645934 
1 1 1    2   19   33 o   67.710   2.0966   46.143   2.8392   46.143   2.8392  ?   ?    67.710   2.0966  ?   ?       ?      ? 
1 1 1    2   19   34 o   56.589   2.5499   32.420   2.4631   32.216   2.8233   33.069   5.0396   56.498   2.4986   56.679   4.4457 -0.1813774 5.099712 
1 1 1    2   19   35 o   22.811   4.9414   3.2916   2.4034   0.9023   2.7520   10.972   4.9339   14.455   5.9367   31.168   7.9010 -16.71326 9.882821 
1 1 1    2   19   36 o   11.972   4.0969  -4.4996   2.4098  -4.5187   2.7553  -4.4374   4.9701   9.5079   4.6134   14.436   6.7715 -4.927796 8.193717 
1 1 1    2   19   37 o   38.421   3.8089   14.684   2.5188   14.058   2.8771   16.738   5.2115   37.106   3.8769   39.737   6.5575 -2.630417 7.617846 
1 1 1    2   19   38 o   62.022   2.5585   37.788   2.7136   36.528   3.0932   41.997   5.6535   60.148   2.5713   63.896   4.4241 -3.747734 5.117011 
1 1 1    2   19   39 o   92.454   1.9885   84.621   3.0986   83.045   3.5196   90.050   6.5331   90.871   1.9366   94.037   3.4737 -3.166481 3.977043 
1 1 1    2   19   40 o   49.233   3.3626   24.891   2.7990   24.716   3.1971   25.464   5.7924   49.314   3.2416   49.152   5.8924 0.1623421 6.725146 
1 1 1    2   19   41 o   92.587   2.1445   84.663   3.3419   82.711   3.7906   91.476   7.0812   90.619   2.0915   94.556   3.7445 -3.936356 4.288973 
1 1 1    2   19   42 o   47.491   3.9018   20.452   3.1675   17.808   3.5554   30.624   6.9738   41.554   4.2781   53.428   6.5264 -11.87371 7.803583 
1 1 1    2   19   43 o   75.674   2.5013   57.800   3.5831   56.515   4.3868   60.375   6.2104   74.657   2.9380   76.692   4.0490 -2.034424 5.002566 
1 1 1    2   19   44 o   62.655   2.9943   39.606   3.5896   37.823   4.4274   43.025   6.1322   60.865   3.6371   64.446   4.7576 -3.581505 5.988614 
1 1 1    2   19   45 o   28.970   5.9501   9.5033   3.5400   9.0652   4.3986   10.309   5.9642   28.240   7.6137   29.699   9.1458 -1.459164 11.90018 
1 1 1    2   19   46 o   53.336   3.5057   29.897   3.6219   30.685   4.6266   28.650   5.8207   54.545   4.2411   52.127   5.5832 2.418133 7.011362 
1 1 1    2   19   47 o   51.319   3.6878   28.117   3.6183   29.673   4.5847   25.548   5.8921   53.621   4.2751   49.016   6.0103 4.604347 7.375663 
1 1 1    2   19   48 o   38.930   4.7592   15.647   3.5240   11.476   4.4490   22.670   5.7731   31.876   7.1549   45.984   6.2774 -14.10730 9.518311 
1 1 1    2   19   49 o   82.544   2.3980   69.337   3.9111   68.133   5.1291   71.010   6.0454   81.814   3.1346   83.275   3.6298 -1.460777 4.795927 
1 1 1    2   19   50 o   62.838   3.3396   40.762   4.1432   38.734   5.3898   43.692   6.4778   61.111   4.4099   64.565   5.0165 -3.453972 6.679225 
1 1 1    2   19   51 o   33.163   6.2437   13.247   4.2498   10.445   5.6945   16.770   6.3849   29.184   8.9263   37.142   8.7325 -7.957720 12.48742 
1 1 1    2   19   52 o   38.450   5.7778   17.800   4.3628   20.513   5.8785   14.472   6.5096   42.922   6.8478   33.979   9.3079 8.943707 11.55554 
1 1 1    2   19   53 o   29.975   6.3045   11.316   4.5733   16.278   5.9685   4.2605   7.1174   36.960   8.2810   22.991   9.5085 13.96901 12.60899 
1 1 1    2   19   54 o   41.510   5.9861   21.015   4.7629   22.467   6.1431   18.827   7.5414   44.778   6.8594   38.241   9.8124 6.536819 11.97224 
1 1 1    2   19   55 o   70.310   4.5861   53.907   5.9069   52.491   7.0529   57.234   10.810   70.178   5.0250   70.441   7.6732 -0.2628632 9.172165 
1 1 1    2   20    0 o   19.413   6.4961   4.0524   3.2045   10.396   5.3904   0.5850   3.9851   26.955   10.519   11.871   7.6262 0.000000 0.000000 
1 1 1    2   20    1 o   88.312   1.6840   78.487   2.9738   76.319   4.1649   80.741   4.2474   87.066   2.3918   89.558   2.3713 -2.491913 3.368056 
1 1 1    2   20    2 o   43.050   3.8495   0.0000   0.0000  ?   ?    18.859   3.3144  ?   ?    43.050   3.8495      ?      ? 
1 1 1    2   20    3 o   39.708   2.9408   16.093   2.3353   16.035   3.3202   16.150   3.2854   39.631   4.1888   39.785   4.1289 -0.1537132 5.881666 
1 1 1    2   20    4 o   77.506   1.7759   60.502   2.7523   61.719   3.9414   59.343   3.8451   78.265   2.5180   76.747   2.5051 1.518143 3.551870 
1 1 1    2   20    5 o   88.590   1.6872   79.007   2.9890   77.197   4.2004   80.864   4.2543   87.559   2.3986   89.620   2.3735 -2.061401 3.374425 
1 1 1    2   20    6 o   75.310   1.7845   57.055   2.6851   59.373   3.9068   54.980   3.6964   76.752   2.5451   73.868   2.5020 2.884285 3.568985 
1 1 1    2   20    7 o   28.283   4.2650   8.5943   2.3355   9.5364   3.4389   7.7877   3.1820   29.756   5.9888   26.809   6.0741 2.947056 8.529983 
1 1 1    2   20    8 o   47.732   2.5190   23.091   2.4019   24.301   3.5000   22.014   3.3022   48.908   3.5782   46.556   3.5464 2.351841 5.037903 
1 1 1    2   20    9 o   28.978   4.1448   9.0626   2.3726   13.544   3.4347   4.9726   3.2812   36.294   4.7317   21.662   6.8065 14.63189 8.289579 
1 1 1    2   20   10 o   67.473   1.9860   45.997   2.6785   45.574   3.8436   46.397   3.7347   67.158   2.8616   67.787   2.7547 -0.6292953 3.972013 
1 1 1    2   20   11 o   36.633   3.3195   13.780   2.4299   14.345   3.5279   13.271   3.3517   37.339   4.7241   35.926   4.6647 1.412693 6.638992 
1 1 1    2   20   12 o   13.862   4.3664  -1.0543   2.4511  -1.1669   3.6231  -0.9593   3.3284   14.087   6.2884   13.637   6.0595 0.4496231 8.732783 
1 1 1    2   20   13 o   35.953   3.5341   13.482   2.5121   12.152   3.7173   14.599   3.4082   34.201   5.4345   37.705   4.5195 -3.504230 7.068201 
1 1 1    2   20   14 o   29.364   4.3265   9.5734   2.5235   5.4022   3.6200   13.517   3.5197   22.522   7.1590   36.207   4.8605 -13.68485 8.653047 
1 1 1    2   20   15 o   18.892   5.0043   3.0165   2.5574   3.5429   3.7300   2.5496   3.5132   19.735   7.2285   18.049   6.9225 1.685694 10.00865 
1 1 1    2   20   16 o   68.985   2.1155   48.079   2.9159   49.505   4.2393   46.800   4.0170   69.944   3.0305   68.026   2.9526 1.917542 4.231040 
1 1 1    2   20   17 o   46.797   2.9769   22.367   2.7836   23.226   4.0455   21.595   3.8360   47.640   4.2459   45.954   4.1737 1.685284 5.953779 
1 1 1    2   20   18 o   82.132   1.6666   69.666   2.5626   73.240   3.1631   62.839   4.3716   85.389   1.8522   78.875   2.7712 6.513611 3.333159 
1 1 1    2   20   19 o   43.590   2.4044   17.738   1.6572   16.835   1.8263   21.945   3.9425   40.894   2.2330   46.286   4.2589 -5.391518 4.808762 
1 1 1    2   20   20 o   42.199   2.5582   16.573   1.8532   15.252   2.0971   21.279   3.9592   38.859   2.6984   45.538   4.3471 -6.679390 5.116461 
1 1 1    2   20   21 o   71.923   1.7696   51.827   2.2808   51.373   2.6798   53.021   4.3444   71.496   1.8741   72.350   3.0024 -0.8548965 3.539253 
1 1 1    2   20   22 o   20.304   4.7469   3.6481   2.0848   2.6383   2.4577   6.2391   3.9368   16.701   5.8919   23.907   7.4443 -7.206041 9.493819 
1 1 1    2   20   23 f   51.597   2.1701   25.898   1.7386   25.279   1.9163   28.780   4.1347   50.143   1.9109   53.051   3.8969 -2.908333 4.340201 
1 1 1    2   20   24 o   14.734   4.3137   1.1191   1.8414   1.6558   2.0492  -1.1318   4.1965   14.253   5.3344   15.215   6.7805 -0.9619617 8.627358 
1 1 1    2   20   25 f   75.484   1.7593   55.293   2.1852   53.705   2.4522   61.417   4.8154   73.135   1.6765   77.832   3.0935 -4.697090 3.518540 
1 1 1    2   20   26 o   48.965   2.5480   23.455   2.0573   22.750   2.3110   26.148   4.5164   47.500   2.4326   50.430   4.4780 -2.930038 5.096041 
1 1 1    2   20   27 o   60.387   2.2434   35.722   2.3685   34.461   2.7276   39.588   4.7754   58.484   2.3319   62.290   3.8332 -3.806110 4.486786 
1 1 1    2   20   28 o   27.300   4.5516   6.5926   2.1126   5.2375   2.3714   11.806   4.6514   22.012   5.4162   32.589   7.3165 -10.57678 9.103141 
1 1 1    2   20   29 o   69.085   2.0822   46.917   2.3374   45.936   2.6161   50.798   5.2051   67.592   1.9352   70.578   3.6875 -2.985435 4.164451 
1 1 1    2   20   30 o   52.911   2.6461   28.648   2.2650   28.695   2.5462   28.469   4.9579   53.340   2.3868   52.483   4.7234 0.8566895 5.292152 
1 1 1    2   20   31 o   41.019   3.5182   18.229   2.3078   18.815   2.6087   16.119   4.9495   43.075   3.0281   38.963   6.3515 4.111191 7.036402 
1 1 1    2   20   32 o   89.462   1.8625   81.192   2.8024   81.441   3.1972   80.365   5.8221   90.022   1.7758   88.901   3.2745 1.120712 3.724976 
1 1 1    2   20   33 o   32.414   4.4761   9.9293   2.4368   8.5026   2.7561   15.037   5.2152   28.179   5.0756   36.648   7.3743 -8.469421 8.952185 
1 1 1    2   20   34 o   33.897   4.6486   12.939   2.5565   13.277   2.9014   11.767   5.4068   35.940   4.0364   31.854   8.3754 4.086050 9.297275 
1 1 1    2   20   35 o   26.662   5.9287   7.7869   3.0786   7.7869   3.0786  ?   ?    26.662   5.9287  ?   ?       ?      ? 
1 1 1    2   20   36 o   95.036   2.1467   92.377   3.6081   93.261   4.2273   90.003   6.9248   96.205   2.1970   93.866   3.6887 2.339417 4.293389 
1 1 1    2   20   37 o   35.865   5.0790   14.791   2.9766   15.335   3.3811   12.918   6.2759   38.567   4.3835   33.164   9.1635 5.403194 10.15795 
1 1 1    2   20   38 o   59.616   3.2733   38.598   3.2046   40.136   3.6648   33.602   6.6054   62.897   2.9133   56.334   5.8627 6.563305 6.546649 
1 1 1    2   20   39 o   38.127   5.2603   16.287   3.5562   16.443   4.2141   15.904   6.6280   39.583   5.3232   36.672   9.0746 2.911278 10.52069 
1 1 1    2   20   40 o   42.502   3.8441   19.193   3.2257   20.830   4.3675   17.228   4.7845   44.718   4.8833   40.286   5.9382 4.432327 7.688244 
1 1 1    2   20   41 o   37.856   4.9112   16.628   3.4772   19.885   4.5512   12.062   5.3893   43.531   5.2276   32.182   8.3158 11.34875 9.822392 
1 1 1    2   20   42 o   22.593   5.7501   5.2592   3.3034   5.5137   4.3477   4.9115   5.0811   22.738   7.8543   22.449   8.4002 0.2888393 11.50017 
1 1 1    2   20   43 o   49.820   3.8663   25.931   3.7811   24.954   4.8651   27.422   6.0088   48.865   4.9780   50.775   5.9171 -1.909386 7.732583 
1 1 1    2   20   44 o   60.113   3.4341   37.908   4.1217   39.862   5.7861   35.896   5.8729   61.783   4.6826   58.442   5.0245 3.341084 6.868248 
1 1 1    2   20   45 o   35.520   5.7343   15.208   4.0090   17.849   5.5835   12.398   5.7597   39.297   7.3762   31.743   8.7818 7.553566 11.46859 
1 1 1    2   20   46 o   24.792   6.3613   6.9675   4.0692   6.4760   5.5635   7.5329   5.9670   24.109   8.8284   25.475   9.1611 -1.365900 12.72268 
1 1 1    2   20   47 o   19.075   5.8640   0.9458   4.1384   1.2104   5.4636   0.5897   6.3385   18.772   8.0692   19.379   8.5109 -0.6075554 11.72808 
1 1 1    2   20   48 o   34.397   5.9888   13.887   4.0984   10.496   5.3224   18.827   6.4239   29.271   8.5567   39.524   8.3814 -10.25311 11.97767 
1 1 1    2   20   49 o   44.656   5.2507   24.377   4.2579   29.191   5.5192   17.301   6.6920   52.150   5.2917   37.162   9.0708 14.98839 10.50146 
1 1 1    2   20   50 o   28.831   7.6947   10.547   5.9562   10.383   7.5204   10.824   9.7559   28.570   10.284   29.092   11.449 -0.5219250 15.38936 
1 1 1    2   21    0 o   72.427   2.6558   53.152   3.8038   55.739   5.7414   51.128   5.0781   73.950   3.9050   70.904   3.6007 0.000000 0.000000 
1 1 1    2   21    1 o   74.850   1.8144   56.551   2.7156   57.010   3.8850   56.112   3.7976   75.142   2.5851   74.559   2.5467 0.5835876 3.628801 
1 1 1    2   21    2 o   21.336   4.7762   4.7927   2.3123   5.8519   3.3073   3.7799   3.2341   23.150   6.7379   19.523   6.7712 3.627625 9.552417 
1 1 1    2   21    3 o   56.183   2.1861   31.976   2.4477   35.730   3.5223   28.471   3.4038   59.400   2.9649   52.965   3.2132 6.434414 4.372118 
1 1 1    2   21    4 o   81.294   1.7394   66.644   2.8275   65.051   3.9663   68.291   4.0321   80.304   2.4695   82.285   2.4501 -1.981514 3.478707 
1 1 1    2   21    5 o   59.130   2.0949   35.384   2.4768   36.478   3.5452   34.341   3.4618   60.025   2.9531   58.235   2.9723 1.789806 4.189883 
1 1 1    2   21    6 o   30.522   3.9737   10.141   2.3284   7.4729   3.3632   12.596   3.2266   26.077   6.4711   34.968   4.6137 -8.891216 7.947409 
1 1 1    2   21    7 o   37.202   3.1699   14.279   2.3497   13.434   3.4027   15.049   3.2485   36.093   4.7139   38.312   4.2395 -2.219330 6.339880 
1 1 1    2   21    8 o   65.114   1.9830   42.905   2.5794   41.713   3.7036   44.028   3.5945   64.214   2.8838   66.013   2.7226 -1.798828 3.965963 
1 1 1    2   21    9 f   53.464   2.3184   28.934   2.4749   31.360   3.5959   26.750   3.4114   55.599   3.2338   51.329   3.3231 4.269947 4.636840 
1 1 1    2   21   10 f  110.920   1.7014  123.844   3.7704  127.647   5.4851  120.439   5.1913  112.520   2.4374  109.320   2.3744 3.200371 3.402727 
1 1 1    2   21   11 o   68.861   1.9924   47.769   2.7392   51.372   4.0122   44.624   3.7488   71.285   2.8142   66.437   2.8213 4.848518 3.984895 
1 1 1    2   21   12 o   82.087   1.8417   67.877   3.0186   70.382   4.4247   65.695   4.1285   83.487   2.6499   80.686   2.5584 2.801224 3.683385 
1 1 1    2   21   13 o   46.597   2.7860   22.196   2.5924   22.034   3.7636   22.342   3.5761   46.406   4.0550   46.788   3.8216 -0.3816795 5.572027 
1 1 1    2   21   14 o   57.435   2.4030   33.434   2.7562   35.561   4.0305   31.565   3.7774   59.143   3.4074   55.726   3.3893 3.416748 4.806008 
1 1 1    2   21   15 o   62.377   2.2783   39.383   2.8373   41.451   4.1673   37.596   3.8738   63.888   3.2614   60.867   3.1822 3.021099 4.556695 
1 1 1    2   21   16 o   90.896   1.8481   83.347   3.3568   86.234   4.8708   80.736   4.6327   92.385   2.6361   89.407   2.5908 2.978081 3.696158 
1 1 1    2   21   17 o  115.428   1.8326  134.242   4.2209  139.470   6.2261  129.795   5.7419  117.476   2.6499  113.380   2.5322 4.096352 3.665233 
1 1 1    2   21   18 o   66.511   2.3227   44.742   3.0815   49.262   4.5348   40.863   4.2003   69.626   3.2565   63.396   3.3128 6.230316 4.645371 
1 1 1    2   21   19 o   76.491   2.2141   58.848   3.3711   65.474   5.0736   53.610   4.5108   80.301   3.1591   72.682   3.1031 7.618889 4.428221 
1 1 1    2   21   20 o   40.184   3.9536   16.861   3.1661   17.853   4.7238   16.051   4.2661   41.204   5.7322   39.163   5.4467 2.041653 7.907206 
1 1 1    2   21   21 o   83.514   2.2125   70.762   3.6775   71.743   5.4936   69.965   4.9503   83.978   3.2708   83.050   2.9803 0.9275894 4.424984 
1 1 1    2   21   22 o   25.838   4.2932   4.8521   1.8934   2.9817   2.0930   13.280   4.4428   16.962   5.4487   34.714   6.6362 -17.75206 8.586465 
1 1 1    2   21   23 o   50.862   2.5811   24.402   2.2276   22.740   2.5131   30.497   4.8125   47.403   2.6507   54.320   4.4298 -6.917473 5.162290 
1 1 1    2   21   24 o   64.228   2.4978   43.297   2.9299   45.233   3.5406   39.091   5.2186   66.861   2.6477   61.596   4.2362 5.264645 4.995560 
1 1 1    2   21   25 o   49.946   3.8493   26.054   3.8344   27.390   5.6845   24.938   5.1939   51.064   5.5661   48.827   5.3187 2.237423 7.698663 
1 1 1    2   21   26 o   89.105   2.1688   86.305   3.5572  100.300   4.4964   62.894   5.8156   99.751   2.2538   78.459   3.7061 21.29123 4.337653 
1 1 1    2   21   27 o   63.036   3.2068   42.128   3.8358   45.058   4.8357   37.156   6.2991   66.427   3.6399   59.644   5.2806 6.783489 6.413510 
1 1 1    2   21   28 o   58.515   3.6990   36.927   4.1135   40.336   5.2399   31.453   6.6403   62.605   4.1849   54.424   6.1006 8.181164 7.397992 
1 1 1    2   21   29 o   24.231   6.3998   5.9048   4.1585   6.7657   5.2691   4.4828   6.7716   24.948   8.6438   23.514   9.4400 1.434347 12.79955 
1 1 1    2   21   30 o   37.649   5.7870   16.114   4.0435   15.776   4.9477   16.795   7.0166   37.765   6.7984   37.533   9.3669 0.2323341 11.57398 
1 1 1    2   21   31 o   43.145   5.2705   23.770   3.6557   27.192   4.2892   14.682   6.9895   51.372   4.1747   34.919   9.6791 16.45338 10.54102 
1 1 1    2   21   32 o   18.512   5.6767   0.7745   3.5530   1.1167   4.1516  -0.1621   6.8687   17.111   7.1800   19.914   8.7947 -2.803562 11.35335 
1 1 1    2   21   33 o   49.171   4.5533   27.786   3.7108   29.745   4.3769   22.781   6.9978   53.729   4.0731   44.614   8.1448 9.114330 9.106514 
1 1 1    2   21   34 o   28.004   6.5828   8.6012   4.1766   7.0233   5.2067   11.449   6.9946   25.170   8.6025   30.838   9.9664 -5.667891 13.16555 
1 1 1    2   21   35 o   52.643   3.6113   26.900   4.1637   87.867   6.8452  -8.9051   5.2458   92.594   3.6963   12.691   6.2050 79.90317 7.222551 
1 1 1    2   21   36 o   24.199   8.3865   0.0000   0.0000  ?   ?    6.4347   4.9603  ?   ?    24.199   8.3865      ?      ? 
1 1 1    2   21   37 o   87.951   2.6236   78.077   4.5285   88.654   7.2919   71.437   5.7778   92.522   3.9406   83.380   3.4647 9.142738 5.247202 
1 1 1    2   21   38 o   34.712   5.9589   14.581   4.0430   14.834   6.3696   14.410   5.2321   34.470   9.1032   34.955   7.6920 -0.4848633 11.91785 
1 1 1    2   21   39 o   95.264   2.5062   93.564   4.7170   92.508   7.2267   94.348   6.2263   94.574   3.8206   95.954   3.2444 -1.380524 5.012330 
1 1 1    2   21   40 o   37.775   5.5805   17.181   4.0491   13.907   6.4294   19.333   5.2126   33.421   9.2895   42.129   6.1866 -8.707798 11.16098 
1 1 1    2   21   41 o   51.632   4.1700   29.428   4.1621   26.856   6.5876   31.138   5.3695   49.114   6.7063   54.150   4.9580 -5.035183 8.340081 
1 1 1    2   21   42 o   14.812   7.1677  -8.1128   6.5413  -8.1128   6.5413  ?   ?    14.812   7.1677  ?   ?       ?      ? 
1 1 1    2   21   43 o   48.514   5.5125   26.659   5.0672   18.909   6.6648   37.275   7.8007   39.277   8.7142   57.751   6.7537 -18.47433 11.02498 
1 1 1    2   22    0 o   26.000   6.5146   6.4533   3.3680   2.4136   3.9037   18.217   6.6616   13.781   8.2159   38.218   10.112 -0.000000 0.000000 
1 1 1    2   22    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   22    2 o   15.654   4.6262   0.8420   2.4247   1.1845   3.4179   0.4950   3.4402   16.035   6.6059   15.274   6.4784 0.7611780 9.252460 
1 1 1    2   22    3 o   22.392   6.9219   0.0000   0.0000  ?   ?    5.4545   3.4119  ?   ?    22.392   6.9219      ?      ? 
1 1 1    2   22    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   22    5 o   12.011   4.0138  -3.7410   2.5452  -4.2106   3.7079  -3.3226   3.5000   11.961   5.6910   12.060   5.6617 -0.9881783E-01 8.027585 
1 1 1    2   22    6 o   14.334   6.3457   0.0000   0.0000  ?   ?   -0.7716   3.6054  ?   ?    14.334   6.3457      ?      ? 
1 1 1    2   22    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   22    8 o   18.737   5.0861   2.6007   2.7178   4.3107   4.0473   1.1964   3.6678   20.989   7.5452   16.485   6.8224 4.503937 10.17223 
1 1 1    2   22    9 o   20.561   5.1520   4.1316   2.7116   2.6131   3.9760   5.4522   3.7077   18.635   7.3168   22.488   7.2550 -3.852982 10.30394 
1 1 1    2   22   10 o   35.564   4.0385   13.429   2.8015   15.063   4.0800   11.972   3.8536   37.931   5.3781   33.198   6.0262 4.733952 8.077053 
1 1 1    2   22   11 o   14.922   4.6979  -0.9801   2.8312  -1.5696   4.0704  -0.4276   3.9405   14.555   6.5743   15.289   6.7127 -0.7340851 9.395830 
1 1 1    2   22   12 o   31.623   4.7213   11.064   2.9645   14.775   4.2317   7.4869   4.1544   37.446   5.6504   25.800   7.5654 11.64597 9.442603 
1 1 1    2   22   13 o   24.874   5.3294   6.2563   3.1517   11.019   4.6900   2.3345   4.2559   31.121   7.5921   18.626   7.4814 12.49461 10.65884 
1 1 1    2   22   14 o   69.788   3.7066   49.865   5.1735   49.865   5.1735  ?   ?    69.788   3.7066  ?   ?       ?      ? 
1 1 1    2   22   15 o   84.857   2.3621   72.846   3.9557   76.808   6.1794   70.095   5.1489   86.685   3.5643   83.029   3.1007 3.655579 4.724226 
1 1 1    2   22   16 o   27.858   8.9631   8.9365   5.6619   8.9365   5.6619  ?   ?    27.858   8.9631  ?   ?       ?      ? 
1 1 1    2   22   17 o   52.367   5.0125   0.0000   0.0000  ?   ?    28.623   5.2498  ?   ?    52.367   5.0125      ?      ? 
1 1 1    2   22   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   22   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   22   20 o   27.335   6.9336   7.4174   4.8942   12.634   7.7169   3.9074   6.3301   32.160   10.473   22.510   9.0896 9.650284 13.86728 
1 1 1    2   22   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   22   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   22   23 o   41.128   6.0714   19.283   4.8136   23.970   7.3690   15.795   6.3574   45.637   8.3872   36.619   8.7807 9.017422 12.14273 
1 1 1    2   22   24 o   69.935   4.7416   52.309   6.5695   43.441   8.8417   63.240   9.8159   63.154   7.0001   76.717   6.3975 -13.56364 9.483123 
1 1 1    2   22   25 o   28.531   7.6122   8.4211   6.0516   4.5550   8.0876   13.339   9.1220   24.473   10.130   32.588   11.365 -8.114485 15.22430 
1 1 1    2   22   26 o   20.509   6.6071  -2.0625   5.9526  -3.8263   7.9675   0.1657   8.9551   18.921   8.7812   22.096   9.8744 -3.175045 13.21413 
1 1 1    2   22   27 o   57.924   5.4578   38.194   6.2472   31.470   8.6415   45.556   9.0419   52.025   8.3052   63.824   7.0835 -11.79913 10.91569 
1 1 1    2   22   28 o   19.120   8.9548   0.0000   0.0000  ?   ?   -4.1826   8.5681  ?   ?    19.120   8.9548      ?      ? 
1 1 1    2   22   29 o   52.678   5.7330   0.0000   0.0000  ?   ?    29.943   6.0401  ?   ?    52.678   5.7330      ?      ? 
1 1 1    2   22   30 o   36.367   8.3963   0.0000   0.0000  ?   ?    15.824   5.9879  ?   ?    36.367   8.3963      ?      ? 
1 1 1    2   22   31 o  127.517   3.2546   0.0000   0.0000  ?   ?   166.667   8.3003  ?   ?   127.517   3.2546      ?      ? 
1 1 1    2   22   32 o   36.019   8.5467   0.0000   0.0000  ?   ?    15.816   6.0724  ?   ?    36.019   8.5467      ?      ? 
1 1 1    2   22   33 o   19.149   8.3203   0.0000   0.0000  ?   ?    1.2191   5.9277  ?   ?    19.149   8.3203      ?      ? 
1 1 1    2   22   34 o   50.493   6.2072   0.0000   0.0000  ?   ?    28.056   6.2684  ?   ?    50.493   6.2072      ?      ? 
1 1 1    2   22   35 o   51.315   8.3485   0.0000   0.0000  ?   ?    31.029   8.5681  ?   ?    51.315   8.3485      ?      ? 
1 1 1    2   23    0 o   8.3057   6.1324 -13.5595   6.1511 -13.5595   6.1511 -13.5595   6.1511   8.3057   6.1324   8.3057   6.1324 -0.000000 0.000000 
1 1 1    2   23    1 o   50.136   4.5465   27.517   4.5177   30.943   6.3253   23.949   6.4548   53.668   5.8930   46.605   6.9249 7.062500 9.092995 
1 1 1    2   23    2 o   15.510   5.2346  -6.7113   4.5527  -7.8875   6.2479  -5.3797   6.6476   14.650   7.0748   16.370   7.7169 -1.719641 10.46917 
1 1 1    2   23    3 o   20.884   6.1933   0.4577   4.6763  -4.7865   6.2419   7.1668   7.0600   16.043   7.5380   25.725   9.8287 -9.681812 12.38651 
1 1 1    2   23    4 o   14.278   4.9618 -11.8425   4.8433 -13.9065   6.5015  -9.2688   7.2602   12.980   6.4516   15.577   7.5403 -2.597059 9.923693 
1 1 1    2   23    5 o   13.265   4.7113 -18.5607   5.1580 -23.9159   6.9866 -12.1448   7.6472   11.399   5.8054   15.131   7.4217 -3.731144 9.422600 
1 1 1    2   23    6 o   28.882   7.1248   10.373   5.1594   12.372   6.9599   7.9342   7.6873   31.238   9.9263   26.526   10.224 4.712076 14.24964 
1 1 1    2   23    7 o   54.088   4.9839   32.711   5.3765   32.751   7.3536   32.664   7.8808   54.349   6.7652   53.828   7.3204 0.5212860 9.967739 
1 1 1    2   23    8 o   27.275   7.1517   8.6224   5.2592   5.8889   7.1468   11.851   7.7673   24.285   9.7194   30.265   10.494 -5.980820 14.30345 
1 1 1    2   23    9 o   43.003   6.5515   22.945   5.4580   23.409   7.4537   22.408   8.0142   43.911   8.7978   42.096   9.7101 1.814430 13.10295 
1 1 1    2   23   10 o   17.524   5.8234  -8.1509   5.3914 -16.1819   7.2869   1.5635   8.0142   13.411   6.6884   21.637   9.5349 -8.226683 11.64685 
1 1 1    2   23   11 o   23.827   6.9927   4.7549   5.6046   7.2602   7.4404   1.4687   8.5214   25.610   10.019   22.044   9.7576 3.566273 13.98550 
1 1 1    2   23   12 o   48.875   6.4384   29.019   6.0440   27.513   8.2011   30.809   8.9418   47.618   8.9407   50.132   9.2669 -2.513920 12.87683 
1 1 1    2   23   13 o   51.855   5.9462   31.687   5.9717   32.431   8.0476   30.776   8.9084   53.461   7.5266   50.249   9.2076 3.212490 11.89241 
1 1 1    2   23   14 o   64.287   4.7521   45.569   6.1030   43.408   8.3946   47.992   8.8884   62.697   6.6946   65.877   6.7463 -3.179482 9.504168 
1 1 1    2   23   15 o   44.084   9.5483   0.0000   0.0000  ?   ?    24.056   8.1811  ?   ?    44.084   9.5483      ?      ? 
1 1 1    2   23   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   23   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   23   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   23   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   23   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   23   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   23   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    2   23   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0    0 o  566.608   8.7303  3219.63   98.827  3230.39  140.266  3209.03  139.265  567.546   12.370  565.670   12.323 -0.000000 0.000000 
1 1 1    3    0    1 o  372.965   4.0646  1392.86   30.302  1398.01   43.042  1387.80   42.667  373.647   5.7627  372.283   5.7336 -0.000000 0.000000 
1 1 1    3    0    2 o  143.861   1.6878  207.163   4.8511  207.525   6.7678  206.780   6.9571  143.992   2.3515  143.729   2.4217 0.000000 0.000000 
1 1 1    3    0    3 o  360.168   3.9278  1298.88   28.278  1303.21   40.093  1294.60   39.891  360.766   5.5596  359.571   5.5499 0.000000 0.000000 
1 1 1    3    0    4 o  293.055   3.2066  859.747   18.784  862.226   26.685  857.313   26.445  293.473   4.5488  292.637   4.5209 -0.000000 0.000000 
1 1 1    3    0    5 o  812.226   8.8466  6621.17  143.625  6661.52  204.328  6581.77  201.927  814.664   12.547  809.787   12.475 0.000000 0.000000 
1 1 1    3    0    6 o  199.042   2.2228  396.475   8.8428  402.244   12.611  390.896   12.403  200.467   3.1472  197.617   3.1398 0.000000 0.000000 
1 1 1    3    0    7 o  747.916   8.1457  5611.87  121.776  5581.03  171.257  5643.42  173.193  745.843   11.487  749.989   11.552 0.000000 0.000000 
1 1 1    3    0    8 o  693.506   7.5530  4818.71  104.618  4707.26  144.441  4941.70  151.732  685.099   10.547  701.912   10.814 0.000000 0.000000 
1 1 1    3    0    9 o   29.433   3.4328   8.9718   1.8388   10.446   2.9979   8.0826   2.3282   31.328   5.1410   27.538   4.5503 -0.000000 0.000000 
1 1 1    3    0   10 o  216.444   2.4134  468.950   10.441  469.328   14.665  468.561   14.867  216.534   3.3882  216.353   3.4378 0.000000 0.000000 
1 1 1    3    0   11 o  282.516   3.8256  787.743   20.006  830.785   36.288  768.946   23.980  287.895   6.3090  277.138   4.3287 0.000000 0.000000 
1 1 1    3    0   12 o  299.960   3.2926  900.695   19.738  909.871   28.277  891.977   27.563  301.447   4.6928  298.472   4.6198 -0.000000 0.000000 
1 1 1    3    0   13 o  325.199   3.5604  1058.52   23.133  1041.64   32.140  1076.66   33.324  322.514   4.9854  327.885   5.0843 0.000000 0.000000 
1 1 1    3    0   14 o   19.118   4.0029   5.0465   1.9847   8.7710   2.5499  -0.6770   3.1610   28.629   4.8170   9.6063   6.3944 0.000000 0.000000 
1 1 1    3    0   15 o  251.307   2.7835  632.060   13.976  622.613   19.402  642.248   20.148  249.359   3.8924  253.255   3.9801 0.000000 0.000000 
1 1 1    3    0   16 o  102.309   1.6108  105.147   3.2798  109.006   4.5000  100.773   4.7903  104.329   2.1587  100.288   2.3913 0.000000 0.000000 
1 1 1    3    0   17 o  343.342   3.7607  1181.02   25.809  1190.44   36.735  1171.84   36.269  344.693   5.3314  341.991   5.3054 0.000000 0.000000 
1 1 1    3    0   18 o   64.204   2.4202   40.431   3.0167   46.884   4.9480   36.614   3.8058   68.162   3.6517   60.247   3.1772 0.000000 0.000000 
1 1 1    3    0   19 o  232.325   2.6090  540.447   12.116  542.512   17.086  538.360   17.182  232.773   3.6722  231.877   3.7072 0.000000 0.000000 
1 1 1    3    0   20 o  177.326   2.0853  314.636   7.3842  318.448   10.704  311.175   10.200  178.348   3.0026  176.305   2.8946 -0.000000 0.000000 
1 1 1    3    0   21 o   56.672   2.7451   32.653   3.0573   31.990   4.5917   33.181   4.0978   56.092   4.1379   57.253   3.6082 0.000000 0.000000 
1 1 1    3    0   22 o  504.107   5.5025  2547.04   55.443  2528.54   77.816  2566.12   79.014  502.251   7.7509  505.963   7.8125 0.000000 0.000000 
1 1 1    3    0   23 o   22.691   5.9348   7.1222   2.5820   8.2028   3.3713   5.5892   4.0156   25.903   7.5075   19.478   9.1937 0.000000 0.000000 
1 1 1    3    0   24 o  118.506   2.1300  139.702   4.9016  145.070   7.9875  136.459   6.2078  120.295   3.3256  116.717   2.6624 0.000000 0.000000 
1 1 1    3    0   25 o   43.871   3.9111   19.682   3.2788   15.984   4.3692   24.450   4.9607   39.126   5.8370   48.616   5.2074 -0.000000 0.000000 
1 1 1    3    0   26 o  252.006   3.9982  635.977   20.116  645.743   29.061  626.992   27.873  253.859   5.7303  250.154   5.5773 -0.000000 0.000000 
1 1 1    3    0   27 o  357.810   3.9318  1281.59   28.117  1270.92   39.351  1292.71   40.190  356.291   5.5253  359.329   5.5954 0.000000 0.000000 
1 1 1    3    0   28 f  525.588   5.7305  2767.13   60.204  2775.85   85.473  2758.53   84.813  526.409   8.1229  524.767   8.0854 -0.000000 0.000000 
1 1 1    3    0   29 o  307.043   3.4022  943.559   20.875  953.592   29.924  934.047   29.136  308.631   4.8505  305.455   4.7719 -0.000000 0.000000 
1 1 1    3    0   30 o  352.228   3.8747  1242.01   27.277  1234.06   38.233  1250.24   38.929  351.082   5.4479  353.373   5.5112 0.000000 0.000000 
1 1 1    3    0   31 o  347.631   3.8277  1209.27   26.585  1190.39   36.900  1229.66   38.333  344.813   5.3537  350.449   5.4721 0.000000 0.000000 
1 1 1    3    0   32 o  430.167   4.7086  1851.44   40.454  1810.87   55.863  1896.17   58.661  425.222   6.5722  435.111   6.7445 0.000000 0.000000 
1 1 1    3    0   33 o  387.059   4.2535  1500.35   32.909  1496.80   46.579  1503.90   46.502  386.599   6.0274  387.518   6.0032 -0.000000 0.000000 
1 1 1    3    0   34 o   38.883   5.3370   17.748   3.3268   19.731   4.1295   14.082   5.6156   43.621   4.8368   34.145   9.5153 0.000000 0.000000 
1 1 1    3    0   35 o   97.804   2.1504   97.198   4.0796   90.305   6.4577  101.777   5.2629   94.833   3.4144  100.775   2.6151 -0.000000 0.000000 
1 1 1    3    0   36 o  469.790   5.1419  2211.21   48.286  2211.09   68.418  2211.33   68.156  469.775   7.2859  469.804   7.2576 -0.000000 0.000000 
1 1 1    3    0   37 o  296.472   3.3170  879.471   19.642  865.174   27.162  895.142   28.438  293.952   4.6227  298.992   4.7583 0.000000 0.000000 
1 1 1    3    0   38 o   60.197   4.5246   37.346   5.0325   37.922   8.6949   37.055   6.1712   60.207   7.4053   60.186   5.2010 -0.000000 0.000000 
1 1 1    3    0   39 o   36.530   6.2971   17.701   3.7770   21.974   4.7583   10.423   6.2101   45.964   5.2960   27.097   11.426 0.000000 0.000000 
1 1 1    3    0   40 o   98.083   2.8569   96.727   5.5746   96.522   7.6660   96.958   8.1210   97.987   3.9254   98.179   4.1518 -0.000000 0.000000 
1 1 1    3    0   41 o   84.669   2.6775   72.146   4.2690   72.174   7.3392   72.131   5.2482   84.593   4.3625   84.746   3.1055 -0.000000 0.000000 
1 1 1    3    0   42 o  153.827   2.2451  236.725   6.8124  238.869   10.529  235.180   8.9347  154.406   3.4131  153.247   2.9175 -0.000000 0.000000 
1 1 1    3    0   43 o  365.252   4.0637  1337.13   29.668  1327.53   41.990  1346.70   41.923  363.939   5.7721  366.565   5.7215 -0.000000 0.000000 
1 1 1    3    0   44 o   81.689   2.8979   64.567   4.2604   73.691   8.1852   61.176   4.9895   85.382   4.8256   77.995   3.2104 -0.000000 0.000000 
1 1 1    3    0   45 o  131.799   2.6593  174.265   6.9911  184.220   9.9665  164.622   9.8093  135.522   3.6831  128.076   3.8371 -0.000000 0.000000 
1 1 1    3    0   46 o  128.694   2.2820  164.819   5.5584  162.284   6.8201  169.836   9.5923  127.278   2.6819  130.110   3.6928 0.000000 0.000000 
1 1 1    3    0   47 o   43.750   5.3500   20.471   3.7053   20.097   4.3203   21.513   7.2054   43.951   5.0276   43.548   9.4452 0.000000 0.000000 
1 1 1    3    0   48 o  230.614   2.7414  533.102   12.604  529.351   18.459  536.378   17.253  229.837   4.0183  231.391   3.7303 -0.000000 0.000000 
1 1 1    3    0   49 o  201.189   2.4807  404.497   9.8981  397.498   13.151  413.644   15.033  199.206   3.3029  203.172   3.7023 0.000000 0.000000 
1 1 1    3    0   50 o  317.945   3.5674  1011.40   22.612  983.259   30.708  1044.74   33.421  313.146   4.9058  322.745   5.1806 0.000000 0.000000 
1 1 1    3    0   51 o  311.241   3.4939  971.293   21.725  967.095   30.195  975.799   31.280  310.557   4.8642  311.926   5.0170 0.000000 0.000000 
1 1 1    3    0   52 o  122.727   2.1728  152.619   5.1356  144.824   8.3472  157.366   6.5145  120.127   3.4808  125.327   2.6015 -0.000000 0.000000 
1 1 1    3    0   53 o  140.767   2.6253  203.800   6.5771  187.777   12.298  210.219   7.7838  136.671   4.5100  144.862   2.6887 -0.000000 0.000000 
1 1 1    3    0   54 o  166.272   2.7029  279.021   8.1175  273.258   15.074  281.375   9.6336  164.944   4.5773  167.600   2.8759 -0.000000 0.000000 
1 1 1    3    0   55 o   96.318   2.8781   92.633   4.7962   95.023   9.5891   91.836   5.5388   96.978   4.9716   95.658   2.9010 -0.000000 0.000000 
1 1 1    3    0   56 o   52.080   3.5824   27.614   3.5978   29.712   5.7465   26.262   4.6141   53.602   5.4627   50.559   4.6362 -0.000000 0.000000 
1 1 1    3    0   57 o  192.010   2.3662  369.562   9.0770  372.333   12.686  366.656   12.993  192.755   3.2928  191.266   3.3991 0.000000 0.000000 
1 1 1    3    0   58 o   80.698   2.4862   64.388   3.9376   72.455   6.2446   59.063   5.0733   84.810   3.6967   76.586   3.3257 -0.000000 0.000000 
1 1 1    3    0   59 o  131.023   2.0795  171.461   5.4081  166.659   7.2048  177.660   8.1851  128.943   2.7967  133.104   3.0784 0.000000 0.000000 
1 1 1    3    0   60 o  227.985   2.6702  520.900   12.160  514.670   16.867  527.642   17.548  226.573   3.7246  229.397   3.8271 0.000000 0.000000 
1 1 1    3    0   61 o  259.940   2.9710  677.789   15.434  676.134   21.634  679.504   22.026  259.623   4.1688  260.257   4.2341 0.000000 0.000000 
1 1 1    3    0   62 o  286.228   3.2395  821.868   18.530  837.636   26.565  806.926   25.859  288.899   4.6002  283.558   4.5624 0.000000 0.000000 
1 1 1    3    0   63 o  189.405   2.3645  358.419   8.9340  381.728   13.125  338.297   12.195  195.124   3.3656  183.685   3.3220 0.000000 0.000000 
1 1 1    3    0   64 o   75.973   3.9686   59.022   5.9547   62.432   8.4013   55.579   8.4413   78.271   5.4194   73.676   5.7992 -0.000000 0.000000 
1 1 1    3    0   65 o  106.390   2.2006  112.955   4.6455  107.569   6.1820  119.942   7.0411  103.505   2.9919  109.275   3.2279 0.000000 0.000000 
1 1 1    3    0   66 o   17.614   7.0127   3.7062   3.7172   1.8113   4.7784   6.6105   5.9156   14.252   8.7864   20.976   10.932 0.000000 0.000000 
1 1 1    3    0   67 f   45.000   4.2473   20.991   3.7172   20.108   4.8885   22.201   5.7235   43.591   5.7664   46.410   6.2376 0.000000 0.000000 
1 1 1    3    0   68 o   12.406   5.6690  -1.7652   3.6364  -8.5214   5.6513   3.0088   4.7504   9.2404   6.6786   15.572   9.1623 -0.000000 0.000000 
1 1 1    3    0   69 o   54.381   3.7733   31.254   3.8987   27.706   6.0986   33.707   5.0701   51.359   6.0805   57.402   4.4696 -0.000000 0.000000 
1 1 1    3    0   70 o  154.840   2.2056  240.653   6.8232  239.191   9.5668  242.167   9.7344  154.364   3.1016  155.316   3.1366 0.000000 0.000000 
1 1 1    3    0   71 o  247.297   2.8931  615.186   14.299  623.058   20.419  607.611   20.029  248.845   4.1053  245.748   4.0777 0.000000 0.000000 
1 1 1    3    0   72 o  163.300   2.2519  267.061   7.3253  258.387   9.9102  277.508   10.876  160.403   3.0917  166.197   3.2749 0.000000 0.000000 
1 1 1    3    0   73 o  127.446   2.2339  163.488   5.6809  168.169   7.9414  158.583   8.1300  129.339   3.0739  125.554   3.2424 0.000000 0.000000 
1 1 1    3    0   74 o   47.399   5.0898   25.282   4.1759   30.634   5.6673   18.924   6.1767   54.265   5.3153   40.533   8.6818 0.000000 0.000000 
1 1 1    3    0   75 o   27.505   7.8217   10.921   4.1689   11.344   6.0066   10.527   5.7907   28.106   11.136   26.904   10.987 -0.000000 0.000000 
1 1 1    3    0   76 o   17.585   7.3298   3.8631   4.4278   1.8094   6.2838   5.8885   6.2402   15.505   9.7813   19.665   10.919 -0.000000 0.000000 
1 1 1    3    0   77 o   17.659   7.3722   4.0186   4.4962   5.7040   6.0422   1.9275   6.7304   19.340   10.742   15.978   10.099 0.000000 0.000000 
1 1 1    3    0   78 o   13.334   6.3094  -2.6149   4.4666  -6.3845   5.8914   2.4807   6.8497   10.197   7.2614   16.471   10.320 0.000000 0.000000 
1 1 1    3    0   79 o   53.106   4.4095   29.973   4.5571   29.342   6.1594   30.738   6.7739   52.593   5.9889   53.619   6.4737 0.000000 0.000000 
1 1 1    3    0   80 o   76.097   3.2243   59.267   4.8670   62.012   7.0342   56.745   6.7412   77.805   4.5529   74.388   4.5667 -0.000000 0.000000 
1 1 1    3    0   81 o   59.396   4.0852   36.723   4.6827   39.156   7.4416   35.128   6.0252   60.805   6.2373   57.986   5.2776 -0.000000 0.000000 
1 1 1    3    0   82 o   96.558   2.7335   93.881   5.2141   89.288   6.8642  100.145   8.0169   93.847   3.6693   99.269   4.0526 0.000000 0.000000 
1 1 1    3    0   83 o   15.228   6.7571  -0.8417   4.4377   6.4535   6.9414  -5.8843   5.7710   20.258   11.408   10.198   7.2457 -0.000000 0.000000 
1 1 1    3    0   84 o   11.143   5.5535  -6.2593   4.6052  -2.5240   6.4449 -10.1562   6.5829   12.568   8.5940   9.7175   7.0363 0.000000 0.000000 
1 1 1    3    0   85 o   39.929   7.7533   20.384   5.3559   22.229   7.5784   18.544   7.5703   42.635   10.258   37.224   11.629 0.000000 0.000000 
1 1 1    3    0   86 o   20.893   9.3878   3.3897   8.7882  -4.1105   13.099   9.5290   11.851   17.600   12.093   24.186   14.362 -0.000000 0.000000 
1 1 1    3    0   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    0   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1    0 o  144.742   1.6919  209.694   4.8942  209.554   6.8725  209.838   6.9714  144.693   2.3763  144.790   2.4089 0.000000 0.000000 
1 1 1    3    1    1 o  589.816   4.5334  3484.28   53.477  3477.07   75.459  3491.55   75.797  589.204   6.4035  590.428   6.4188 -1.223999 9.066756 
1 1 1    3    1    2 o  434.465   3.3410  1889.10   29.029  1900.21   41.299  1878.25   40.813  435.726   4.7391  433.204   4.7106 2.522064 6.681971 
1 1 1    3    1    3 o   38.467   1.5585   14.812   1.1980   15.247   1.6773   14.360   1.7116   39.044   2.1480   37.891   2.2586 1.153049 3.116963 
1 1 1    3    1    4 o  133.459   1.1430  178.082   3.0503  180.723   4.3629  175.557   4.2662  134.426   1.6228  132.492   1.6100 1.934952 2.285929 
1 1 1    3    1    5 o  531.715   4.0906  2830.81   43.500  2840.77   61.729  2820.98   61.310  532.643   5.7946  530.787   5.7754 1.856262 8.181211 
1 1 1    3    1    6 o  591.742   4.5488  3507.22   53.834  3510.49   76.212  3503.96   76.053  592.017   6.4367  591.466   6.4292 0.5502930 9.097516 
1 1 1    3    1    7 o  159.128   1.3061  253.245   4.1566  252.564   5.8532  253.937   5.9038  158.912   1.8416  159.343   1.8525 -0.4313049 2.612187 
1 1 1    3    1    8 o  404.661   3.1155  1638.78   25.214  1642.64   35.742  1634.96   35.575  405.135   4.4111  404.187   4.4008 0.9474792 6.230927 
1 1 1    3    1    9 o  412.714   3.1775  1704.65   26.227  1716.10   37.339  1693.50   36.847  414.081   4.5086  411.347   4.4788 2.733673 6.355063 
1 1 1    3    1   10 o  335.922   2.5931  1129.06   17.421  1135.57   24.775  1122.69   24.501  336.880   3.6771  334.964   3.6573 1.915985 5.186226 
1 1 1    3    1   11 o  121.546   1.1113  147.725   2.7011  146.038   3.7859  149.474   3.8550  120.839   1.5665  122.252   1.5767 -1.413277 2.222561 
1 1 1    3    1   12 o  101.080   1.3472  102.747   2.6988   97.601   4.0413  106.890   3.6258   98.782   2.0456  103.379   1.7537 -4.596764 2.694369 
1 1 1    3    1   13 o  143.729   1.2322  206.615   3.5420  206.045   4.9927  207.193   5.0257  143.529   1.7393  143.928   1.7459 -0.3993530 2.464395 
1 1 1    3    1   14 o   80.392   1.1026   64.626   1.7726   65.926   2.5270   63.367   2.4873   81.188   1.5563   79.597   1.5624 1.591057 2.205257 
1 1 1    3    1   15 o  170.929   1.4036  292.260   4.7985  291.760   6.7743  292.765   6.7979  170.783   1.9833  171.076   1.9868 -0.2938538 2.807292 
1 1 1    3    1   16 o  137.973   1.2193  190.324   3.3637  194.050   4.8289  186.812   4.6883  139.284   1.7335  136.662   1.7153 2.621994 2.438678 
1 1 1    3    1   17 o  201.725   1.8701  406.970   7.5418  400.526   10.490  413.867   10.851  200.073   2.6214  203.376   2.6677 -3.302780 3.740129 
1 1 1    3    1   18 o  266.800   2.0853  712.112   11.125  721.818   15.928  702.867   15.544  268.573   2.9654  265.026   2.9326 3.547150 4.170568 
1 1 1    3    1   19 o  288.395   2.2472  832.298   12.962  836.313   18.402  828.344   18.259  289.085   3.1829  287.705   3.1733 1.379974 4.494455 
1 1 1    3    1   20 o   83.637   1.2157   69.901   2.0323   66.527   2.8307   73.491   2.9195   81.556   1.7354   85.719   1.7030 -4.163162 2.431433 
1 1 1    3    1   21 o  259.370   2.0362  673.020   10.562  669.260   14.842  676.877   15.033  258.637   2.8693  260.104   2.8898 -1.466644 4.072317 
1 1 1    3    1   22 o  217.805   1.7418  474.541   7.5874  475.307   10.747  473.779   10.713  217.981   2.4652  217.630   2.4613 0.3506470 3.483570 
1 1 1    3    1   23 o  283.183   2.2129  802.251   12.533  798.869   17.655  805.687   17.794  282.582   3.1238  283.785   3.1351 -1.202881 4.425734 
1 1 1    3    1   24 o  153.403   1.3572  235.348   4.1639  236.912   5.9092  233.807   5.8683  153.909   1.9197  152.897   1.9190 1.011887 2.714407 
1 1 1    3    1   25 o  567.407   4.3675  3223.33   49.562  3212.68   69.825  3234.14   70.361  566.464   6.1632  568.350   6.1900 -1.886292 8.735050 
1 1 1    3    1   26 o  337.708   2.6251  1140.93   17.731  1140.59   25.059  1141.27   25.091  337.658   3.7107  337.758   3.7143 -0.9997559E-01 5.250279 
1 1 1    3    1   27 o  341.373   2.6542  1165.78   18.120  1159.26   25.478  1172.45   25.777  340.408   3.7423  342.338   3.7648 -1.929321 5.308359 
1 1 1    3    1   28 o  721.084   5.5482  5209.53   80.014  5223.92  113.448  5195.29  112.867  722.074   7.8557  720.095   7.8369 1.978333 11.09641 
1 1 1    3    1   29 o  151.437   1.3939  229.359   4.2219  229.318   5.9607  229.400   5.9806  151.423   1.9682  151.450   1.9744 -0.2726746E-01 2.787890 
1 1 1    3    1   30 o  469.160   3.6208  2202.95   33.974  2209.06   48.170  2196.89   47.924  469.808   5.1266  468.513   5.1145 1.294891 7.241519 
1 1 1    3    1   31 o  318.092   2.4851  1012.25   15.810  1010.73   22.327  1013.78   22.389  317.852   3.5122  318.333   3.5166 -0.4801331 4.970111 
1 1 1    3    1   32 o  329.476   2.5719  1085.88   16.945  1097.86   24.213  1074.39   23.722  331.255   3.6548  327.698   3.6195 3.557831 5.143804 
1 1 1    3    1   33 o  204.672   2.1800  420.437   8.7980  410.700   13.550  427.533   11.568  202.610   3.3439  206.735   2.7978 -4.124954 4.359997 
1 1 1    3    1   34 o   42.611   2.7627   18.205   2.3488   16.839   3.3343   19.550   3.3093   41.021   4.0641   44.202   3.7434 -3.180531 5.525402 
1 1 1    3    1   35 o  126.220   1.6491  159.430   4.1609  162.869   5.8343  155.871   5.9358  127.606   2.2861  124.833   2.3775 2.772980 3.298253 
1 1 1    3    1   36 o  369.977   3.1122  1372.65   22.867  1393.04   30.699  1347.22   34.271  373.091   4.1142  366.864   4.6708 6.227600 6.224385 
1 1 1    3    1   37 o  202.140   2.2022  412.184   8.8254  444.650   12.039  374.466   12.976  210.824   2.8551  193.456   3.3537 17.36739 4.404454 
1 1 1    3    1   38 o  483.057   3.7368  2336.62   36.098  2358.84   51.524  2315.21   50.589  485.309   5.3084  480.806   5.2608 4.503021 7.473658 
1 1 1    3    1   39 o  145.433   1.5103  211.566   4.3928  209.970   6.2138  213.161   6.2109  144.884   2.1444  145.982   2.1273 -1.097275 3.020565 
1 1 1    3    1   40 o  299.167   2.3803  895.559   14.241  889.015   20.002  902.287   20.282  298.060   3.3554  300.275   3.3772 -2.215179 4.760674 
1 1 1    3    1   41 o  244.177   2.0089  596.550   9.8105  594.799   13.826  598.325   13.922  243.817   2.8354  244.538   2.8466 -0.7211761 4.017840 
1 1 1    3    1   42 o  237.344   2.1207  564.495   9.9930  570.279   13.385  557.212   15.020  238.730   2.8034  235.958   3.1828 2.772247 4.241363 
1 1 1    3    1   43 o  138.945   1.5626  193.146   4.3422  193.177   6.1707  193.116   6.1113  138.955   2.2204  138.934   2.1993 0.2122498E-01 3.125263 
1 1 1    3    1   44 o  135.454   1.5376  183.572   4.1647  183.778   5.9495  183.374   5.8318  135.527   2.1949  135.380   2.1539 0.1475830 3.075198 
1 1 1    3    1   45 o  162.161   1.5954  263.124   5.1743  263.755   7.3344  262.499   7.3007  162.355   2.2588  161.968   2.2538 0.3868866 3.190830 
1 1 1    3    1   46 o  170.694   1.6212  291.544   5.5342  290.644   7.7864  292.464   7.8674  170.428   2.2844  170.960   2.3010 -0.5319519 3.242340 
1 1 1    3    1   47 o  298.937   2.3919  894.989   14.300  897.803   20.274  892.201   20.173  299.405   3.3857  298.470   3.3795 0.9347229 4.783738 
1 1 1    3    1   48 o  213.566   1.8326  456.552   7.8276  457.316   11.104  455.798   11.036  213.743   2.5974  213.389   2.5860 0.3543091 3.665216 
1 1 1    3    1   49 o  209.858   1.7966  440.859   7.5407  439.435   10.679  442.276   10.649  209.519   2.5486  210.197   2.5331 -0.6775513 3.593298 
1 1 1    3    1   50 o  224.324   1.8866  503.416   8.4602  491.329   11.750  516.430   12.192  221.531   2.6519  227.116   2.6840 -5.585114 3.773151 
1 1 1    3    1   51 o  145.662   1.5955  212.100   4.6204  210.052   6.1907  214.675   6.9421  144.875   2.1366  146.448   2.3702 -1.572739 3.191005 
1 1 1    3    1   52 o  197.073   1.9809  388.594   6.7649  388.251   7.8123  389.621   13.526  196.970   1.9831  197.176   3.4299 -0.2059937 3.961898 
1 1 1    3    1   53 o   40.721   3.4449   15.329   2.4555   14.070   2.8035   19.477   5.0889   37.458   3.7422   43.985   5.7848 -6.527676 6.889736 
1 1 1    3    1   54 o  111.135   1.6948  123.394   3.3118  123.113   3.8524  124.188   6.4826  110.923   1.7365  111.346   2.9110 -0.4229813 3.389613 
1 1 1    3    1   55 o  168.904   1.7883  289.516   5.3451  294.080   6.2691  277.368   10.229  171.428   1.8285  166.380   3.0739 5.047928 3.576639 
1 1 1    3    1   56 o  281.075   2.5903  797.675   12.763  803.403   14.860  781.565   24.921  283.221   2.6234  278.929   4.4673 4.291901 5.180668 
1 1 1    3    1   57 o  102.339   1.6110  104.823   3.2751  104.558   4.3819  105.158   4.9297  102.199   2.1438  102.479   2.4052 -0.2791061 3.221956 
1 1 1    3    1   58 o   83.682   1.6600   70.133   2.7773   69.692   3.9738   70.553   3.8830   83.424   2.3817   83.941   2.3130 -0.5172272 3.319997 
1 1 1    3    1   59 f   82.527   1.6857   68.074   2.7787   73.208   4.0196   63.375   3.8455   85.503   2.3506   79.551   2.4170 5.952278 3.371498 
1 1 1    3    1   60 o   34.601   3.5960   12.062   2.4806   10.858   3.4792   13.306   3.5376   32.834   5.2982   36.368   4.8637 -3.534203 7.192086 
1 1 1    3    1   61 o  165.463   1.5569  274.010   5.1511  281.109   7.3761  267.252   7.1966  167.554   2.2011  163.372   2.2025 4.181839 3.113846 
1 1 1    3    1   62 o  104.419   1.5379  109.149   3.2114  111.076   4.5814  107.288   4.5028  105.325   2.1749  103.513   2.1750 1.811440 3.075818 
1 1 1    3    1   63 o   96.696   1.6165   93.633   3.1258   94.810   4.4660   92.503   4.3765   97.291   2.2952   96.101   2.2770 1.189804 3.233070 
1 1 1    3    1   64 o  164.827   1.5529  271.996   5.1180  277.342   7.3403  266.939   7.1397  166.401   2.2056  163.252   2.1867 3.148529 3.105849 
1 1 1    3    1   65 o  113.654   1.4892  129.417   3.3839  131.677   4.7539  127.096   4.8179  114.663   2.0730  112.645   2.1385 2.017899 2.978334 
1 1 1    3    1   66 o   69.839   1.9570   48.821   2.7308   51.427   3.9653   46.470   3.7662   71.608   2.7688   68.070   2.7665 3.538330 3.914000 
1 1 1    3    1   67 o   54.279   2.4634   29.558   2.6694   27.180   3.6965   32.150   3.8590   51.996   3.5546   56.562   3.4113 -4.566273 4.926718 
1 1 1    3    1   68 o  194.212   1.7038  378.165   6.6172  382.596   9.4385  373.883   9.2797  195.329   2.4161  193.094   2.4029 2.234207 3.407516 
1 1 1    3    1   69 o   76.788   1.9341   59.116   2.9685   61.243   4.2898   57.162   4.1121   78.110   2.7460   75.465   2.7245 2.644951 3.868230 
1 1 1    3    1   70 o  120.276   1.5388  145.053   3.7014  146.635   5.2245  143.459   5.2446  120.937   2.1600  119.615   2.1923 1.321495 3.077616 
1 1 1    3    1   71 o   23.645   5.1709   5.5972   2.7660   3.7147   3.7970   7.7260   4.0377   20.401   7.3106   26.889   7.3150 -6.488390 10.34185 
1 1 1    3    1   72 o  115.565   1.5830  133.990   3.6586  133.017   5.1430  134.986   5.2057  115.142   2.2333  115.989   2.2440 -0.8474045 3.165988 
1 1 1    3    1   73 o  113.403   1.6188  129.076   3.6706  133.199   5.2432  125.112   5.1404  115.181   2.2760  111.625   2.3025 3.556396 3.237599 
1 1 1    3    1   74 o   36.328   4.2273   13.899   2.9693   11.820   4.2267   15.926   4.1722   33.229   6.5944   39.428   5.2909 -6.199261 8.454512 
1 1 1    3    1   75 o  115.243   1.6843  133.556   3.8817  133.294   5.5272  133.811   5.4526  115.127   2.4005  115.360   2.3633 -0.2332840 3.368601 
1 1 1    3    1   76 o   18.282   5.2474   1.2834   3.1066  -0.9760   4.3530   3.6284   4.4348   15.798   6.9859   20.767   7.8319 -4.968734 10.49479 
1 1 1    3    1   77 f   32.182   5.0046   11.334   3.1355   10.783   4.4151   11.894   4.4536   31.346   7.1914   33.017   6.9617 -1.671326 10.00912 
1 1 1    3    1   78 o   68.112   2.5142   46.821   3.4102   50.580   5.1217   43.827   4.5708   70.528   3.6310   65.696   3.4787 4.831589 5.028445 
1 1 1    3    1   79 o   56.263   2.8970   32.358   3.2569   30.694   4.5955   34.038   4.6164   54.780   4.1945   57.746   3.9972 -2.965973 5.794098 
1 1 1    3    1   80 o   55.819   2.9229   32.041   3.2360   36.869   4.5927   27.282   4.5603   60.108   3.8203   51.530   4.4249 8.578007 5.845890 
1 1 1    3    1   81 o   21.226   5.2162   2.9767   3.1880  -2.0856   4.4010   8.5662   4.6245   14.863   6.7584   27.590   7.9473 -12.72697 10.43248 
1 1 1    3    1   82 o  103.380   1.8400  107.883   3.8039  106.016   5.3818  109.748   5.3773  102.477   2.6258  104.283   2.5782 -1.805695 3.679979 
1 1 1    3    1   83 o   78.460   2.2315   62.509   3.5002   61.039   4.9806   63.944   4.9199   77.527   3.2122   79.392   3.0985 -1.865433 4.463049 
1 1 1    3    1   84 o   63.120   2.7250   40.774   3.4244   35.790   4.7569   46.135   4.9337   59.050   4.0278   67.190   3.6714 -8.139267 5.450008 
1 1 1    3    1   85 o   64.856   3.0290   43.172   3.9199   39.395   5.3815   47.441   5.7212   61.815   4.3529   67.898   4.2131 -6.083366 6.057916 
1 1 1    3    1   86 o   25.972   7.2923   6.0275   5.5737   5.2303   7.2797   7.1568   8.6649   24.674   9.8329   27.270   10.772 -2.596167 14.58467 
1 1 1    3    1   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    1   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2    0 o  684.819   7.4552  4702.08  102.032  4645.38  142.522  4761.70  146.137  680.594   10.476  689.044   10.610 0.000000 0.000000 
1 1 1    3    2    1 o  203.512   1.5992  414.256   6.5091  413.996   9.1996  414.518   9.2109  203.448   2.2609  203.577   2.2623 -0.1282501 3.198378 
1 1 1    3    2    2 o  161.634   1.3126  261.268   4.2429  263.278   6.0425  259.314   5.9591  162.247   1.8621  161.021   1.8504 1.225906 2.625171 
1 1 1    3    2    3 o   93.982   1.0899   88.023   2.0152   86.644   2.6142   90.043   3.1637   93.079   1.4043   94.886   1.6671 -1.806808 2.179742 
1 1 1    3    2    4 o  410.835   3.1620  1689.17   25.981  1682.67   36.601  1695.77   36.885  410.039   4.4631  411.631   4.4804 -1.591644 6.323993 
1 1 1    3    2    5 o  170.445   1.3707  290.560   4.6726  291.304   6.6129  289.819   6.6031  170.663   1.9374  170.228   1.9395 0.4355469 2.741387 
1 1 1    3    2    6 o  314.692   2.4303  990.663   15.294  999.845   21.829  981.810   21.435  316.124   3.4527  313.261   3.4213 2.862701 4.860671 
1 1 1    3    2    7 o  423.736   3.2606  1797.21   27.633  1796.09   39.057  1798.33   39.101  423.604   4.6101  423.868   4.6123 -0.2643127 6.521257 
1 1 1    3    2    8 o  219.541   1.7228  482.114   7.5644  482.702   10.714  481.531   10.681  219.674   2.4386  219.408   2.4342 0.2665253 3.445571 
1 1 1    3    2    9 o  115.531   1.0833  133.478   2.5029  131.088   3.5228  135.914   3.5568  114.487   1.5385  116.575   1.5256 -2.088234 2.166644 
1 1 1    3    2   10 o  159.967   1.5190  255.132   4.8480  244.852   6.5829  267.314   7.1664  156.458   2.1037  163.476   2.1919 -7.017365 3.038087 
1 1 1    3    2   11 o  399.677   3.0814  1599.22   24.630  1607.22   35.006  1591.38   34.661  400.665   4.3685  398.689   4.3469 1.976959 6.162713 
1 1 1    3    2   12 f  221.701   1.7469  491.709   7.7457  493.934   10.992  489.515   10.916  222.199   2.4735  221.203   2.4675 0.9960632 3.493803 
1 1 1    3    2   13 o  203.096   1.6147  412.646   6.5588  412.817   9.2775  412.476   9.2736  203.137   2.2836  203.054   2.2835 0.8384705E-01 3.229425 
1 1 1    3    2   14 o  206.516   1.6412  426.673   6.7783  425.010   9.5480  428.362   9.6245  206.111   2.3162  206.922   2.3256 -0.8108673 3.282303 
1 1 1    3    2   15 o  172.151   1.4138  296.445   4.8677  294.754   6.8463  298.173   6.9222  171.655   1.9942  172.647   2.0047 -0.9925079 2.827676 
1 1 1    3    2   16 o  234.520   1.8465  550.303   8.6609  551.556   12.273  549.060   12.224  234.786   2.6137  234.254   2.6091 0.5316315 3.693050 
1 1 1    3    2   17 o  258.919   2.0257  670.788   10.490  674.451   14.903  667.192   14.767  259.619   2.8702  258.219   2.8594 1.400391 4.051451 
1 1 1    3    2   18 o  152.351   1.3029  232.153   3.9697  231.085   5.5778  233.249   5.6508  151.997   1.8348  152.706   1.8502 -0.7096252 2.605765 
1 1 1    3    2   19 f   41.859   1.9646   17.572   1.6368   19.696   2.3265   15.491   2.3032   44.370   2.6217   39.348   2.9268 5.022755 3.929280 
1 1 1    3    2   20 f  461.434   3.5557  2132.39   32.815  2135.24   46.467  2129.54   46.347  461.742   5.0317  461.126   5.0254 0.6153259 7.111457 
1 1 1    3    2   21 o  507.057   3.9054  2575.05   39.604  2564.24   55.750  2586.06   56.271  505.985   5.5091  508.129   5.5371 -2.144684 7.810843 
1 1 1    3    2   22 o   65.633   1.4341   43.071   1.8819   43.639   2.7006   42.535   2.6238   66.054   2.0443   65.213   2.0117 0.8407211 2.868116 
1 1 1    3    2   23 o  339.947   2.6361  1156.21   17.923  1160.02   25.414  1152.45   25.279  340.503   3.7319  339.391   3.7242 1.112457 5.272255 
1 1 1    3    2   24 o  259.860   2.0435  675.450   10.620  676.459   15.033  674.445   15.005  260.053   2.8904  259.666   2.8893 0.3872986 4.086922 
1 1 1    3    2   25 o  171.408   1.5772  294.446   5.3579  289.272   8.1050  298.462   7.1406  170.066   2.3829  172.750   2.0667 -2.684006 3.154312 
1 1 1    3    2   26 f  425.978   3.2899  1815.74   28.029  1816.53   39.643  1814.95   39.634  426.070   4.6522  425.885   4.6531 0.1846924 6.579848 
1 1 1    3    2   27 o  134.209   1.7104  174.676   4.3980  162.340   5.4032  198.891   7.5704  127.404   2.1205  141.013   2.6843 -13.60909 3.420824 
1 1 1    3    2   28 f  513.180   3.9551  2635.90   40.591  2656.34   57.826  2616.04   56.991  515.140   5.6127  511.221   5.5740 3.918793 7.910227 
1 1 1    3    2   29 o  230.273   1.8510  530.359   8.5244  528.165   12.009  532.587   12.102  229.793   2.6131  230.753   2.6223 -0.9599609 3.701947 
1 1 1    3    2   30 o  504.535   3.8890  2548.05   39.242  2558.30   55.714  2537.97   55.283  505.540   5.5103  503.530   5.4895 2.010834 7.778092 
1 1 1    3    2   31 o  260.120   2.0691  676.767   10.764  682.409   15.337  671.292   15.109  261.188   2.9361  259.053   2.9162 2.135468 4.138228 
1 1 1    3    2   32 o  345.922   2.6936  1197.33   18.635  1197.66   26.350  1197.00   26.359  345.970   3.8082  345.874   3.8104 0.9588623E-01 5.387177 
1 1 1    3    2   33 o  295.085   2.3232  871.149   13.711  871.710   19.402  870.590   19.378  295.179   3.2864  294.990   3.2846 0.1895447 4.646400 
1 1 1    3    2   34 o  292.820   2.3136  857.526   13.546  870.108   19.430  845.629   18.894  294.908   3.2943  290.732   3.2493 4.176117 4.627147 
1 1 1    3    2   35 o  147.691   1.4669  218.168   4.3327  218.110   6.0996  218.227   6.1553  147.672   2.0653  147.711   2.0836 -0.3935242E-01 2.933706 
1 1 1    3    2   36 o  447.174   3.4630  2001.83   30.969  1988.83   43.511  2015.18   44.089  445.705   4.8811  448.644   4.9136 -2.939056 6.925947 
1 1 1    3    2   37 o  222.753   1.8528  496.252   8.2523  501.622   11.818  491.142   11.528  223.928   2.6389  221.577   2.6014 2.350403 3.705507 
1 1 1    3    2   38 o  233.514   1.9282  545.512   9.0054  545.484   12.719  545.540   12.752  233.508   2.7234  233.520   2.7304 -0.1188660E-01 3.856469 
1 1 1    3    2   39 o  177.110   1.6092  313.658   5.6984  318.345   8.1819  309.242   7.9410  178.395   2.2932  175.826   2.2582 2.568344 3.218407 
1 1 1    3    2   40 o  296.624   2.5675  877.732   14.997  864.487   19.499  896.915   23.466  293.915   3.3171  299.334   3.9198 -5.418854 5.134941 
1 1 1    3    2   41 o  138.606   1.5234  192.183   4.2220  192.193   6.0417  192.174   5.9022  138.609   2.1794  138.603   2.1292 0.5828857E-02 3.046847 
1 1 1    3    2   42 o  277.017   2.2336  768.001   12.375  763.267   17.401  772.845   17.601  276.154   3.1505  277.880   3.1671 -1.726044 4.467258 
1 1 1    3    2   43 o  175.524   1.6282  308.098   5.7139  314.372   8.2111  302.208   7.9564  177.255   2.3162  173.793   2.2890 3.462021 3.256432 
1 1 1    3    2   44 o  114.001   1.6905  130.225   3.7937  129.066   5.8987  131.042   4.9543  113.561   2.5971  114.441   2.1646 -0.8802032 3.380904 
1 1 1    3    2   45 o  175.713   1.6409  308.920   5.7655  307.301   8.0705  310.608   8.2396  175.243   2.3027  176.182   2.3384 -0.9384460 3.281793 
1 1 1    3    2   46 o  162.044   1.5607  262.749   5.0582  263.194   7.1400  262.301   7.1667  162.182   2.2012  161.906   2.2132 0.2761383 3.121495 
1 1 1    3    2   47 o   66.044   2.1018   43.764   2.7701   46.435   3.8825   40.994   3.9535   68.105   2.8504   63.983   3.0895 4.121368 4.203536 
1 1 1    3    2   48 o  160.034   1.9437  254.301   6.0192  248.331   7.5640  264.610   9.9395  157.516   2.4010  162.552   3.0573 -5.036514 3.887438 
1 1 1    3    2   49 o  107.959   1.8410  118.243   3.3546  119.631   3.8392  113.761   6.8982  109.349   1.7555  106.568   3.2365 2.780518 3.681953 
1 1 1    3    2   50 o   80.758   2.1191   64.972   2.8565   64.694   3.2407   65.942   6.0483   80.405   2.0152   81.110   3.7284 -0.7051620 4.238186 
1 1 1    3    2   51 o   21.211   5.2484   4.0543   2.5246   4.3600   2.9027   3.1048   5.1154   20.796   6.3755   21.626   8.3388 -0.8299999 10.49683 
1 1 1    3    2   52 o   29.363   4.7639   8.8621   2.4842   8.9171   2.8652   8.6957   4.9855   29.795   4.8082   28.930   8.2255 0.8652000 9.527759 
1 1 1    3    2   53 o  113.787   1.7553  131.481   3.6802  134.520   4.4435  124.841   6.5674  115.940   1.9163  111.635   2.9415 4.305252 3.510602 
1 1 1    3    2   54 f   74.308   2.1362   56.320   2.9167   57.951   3.5197   52.743   5.2110   76.085   2.3130   72.531   3.5922 3.553963 4.272457 
1 1 1    3    2   55 o   20.703   5.0958   3.8482   2.3451   3.9975   2.6877   3.3722   4.7996   19.923   6.1404   21.483   8.1342 -1.560364 10.19168 
1 1 1    3    2   56 o  265.186   2.4575  711.819   11.436  719.189   13.333  691.303   22.245  267.987   2.4876  262.386   4.2389 5.600891 4.914958 
1 1 1    3    2   57 o  147.373   1.7061  218.706   4.3907  220.008   5.0993  214.973   8.6338  148.275   1.7195  146.470   2.9473 1.805206 3.412231 
1 1 1    3    2   58 o  231.724   2.1970  543.645   8.9444  549.688   10.437  526.928   17.359  234.309   2.2271  229.139   3.7878 5.170319 4.393991 
1 1 1    3    2   59 o   77.703   1.9149   60.545   2.9717   64.140   4.2001   56.941   4.2052   80.019   2.6244   75.387   2.7891 4.632378 3.829712 
1 1 1    3    2   60 o  114.722   1.5577  131.800   3.5447  131.940   4.7216  131.619   5.3661  114.801   2.0564  114.643   2.3404 0.1587753 3.115462 
1 1 1    3    2   61 o  132.159   1.4664  174.492   3.8717  183.184   5.6374  166.733   5.3267  135.267   2.0838  129.051   2.0638 6.215332 2.932817 
1 1 1    3    2   62 o  288.082   2.2965  832.063   13.228  846.060   18.973  818.823   18.453  290.434   3.2662  285.731   3.2292 4.703552 4.593008 
1 1 1    3    2   63 o  165.061   1.5413  272.587   5.0855  283.287   7.3263  262.637   7.0648  168.184   2.1781  161.937   2.1814 6.246292 3.082566 
1 1 1    3    2   64 o   87.128   1.6420   76.042   2.8611   75.361   4.0110   76.748   4.0822   86.732   2.3123   87.525   2.3320 -0.7926865 3.284078 
1 1 1    3    2   65 o   89.380   1.6184   79.950   2.8905   78.044   3.9867   82.062   4.1969   88.260   2.2585   90.499   2.3188 -2.238914 3.236883 
1 1 1    3    2   66 o   67.503   2.1176   45.511   2.8443   47.790   4.2829   43.712   3.8045   69.000   3.1035   66.007   2.8819 2.992149 4.235241 
1 1 1    3    2   67 o   19.403   5.0556   3.0011   2.6198   1.9323   3.7333   4.0381   3.6772   17.957   7.0775   20.850   7.2213 -2.893267 10.11130 
1 1 1    3    2   68 f  118.711   1.4865  141.213   3.5263  149.162   5.0267  133.512   4.9481  122.005   2.0601  115.417   2.1436 6.587746 2.972992 
1 1 1    3    2   69 o   97.803   1.5906   95.993   3.1077   98.315   4.3251   93.514   4.4684   99.035   2.1836   96.572   2.3135 2.462723 3.181267 
1 1 1    3    2   70 o  152.777   1.5555  234.066   4.7529  236.319   6.7460  231.846   6.6975  153.507   2.1973  152.047   2.2024 1.460587 3.111092 
1 1 1    3    2   71 o   90.611   1.7667   82.326   3.1962   80.709   4.3764   84.174   4.6788   89.668   2.4404   91.555   2.5552 -1.887352 3.533313 
1 1 1    3    2   72 o   81.689   1.8930   67.110   3.0895   63.500   4.3676   70.725   4.3707   79.478   2.7477   83.900   2.6047 -4.421646 3.786057 
1 1 1    3    2   73 o   60.755   2.4299   37.285   2.9507   36.413   4.2165   38.123   4.1306   60.045   3.5111   61.464   3.3601 -1.419018 4.859884 
1 1 1    3    2   74 o   40.948   3.5563   17.169   2.9076   18.267   4.1091   16.067   4.1150   42.292   4.8580   39.605   5.1951 2.687233 7.112594 
1 1 1    3    2   75 o   59.252   2.6353   35.654   3.1169   34.720   4.5138   36.504   4.3092   58.479   3.8593   60.024   3.5896 -1.544388 5.270599 
1 1 1    3    2   76 o   38.641   4.2710   15.854   3.1361   20.505   4.5339   11.587   4.3425   44.646   5.0777   32.637   6.8690 12.00880 8.542055 
1 1 1    3    2   77 o   58.846   2.8408   35.432   3.3232   39.692   4.6885   31.131   4.7110   62.486   3.7517   55.206   4.2668 7.279758 5.681595 
1 1 1    3    2   78 o   83.761   2.1593   71.032   3.6149   71.468   5.0298   70.566   5.1988   84.047   2.9923   83.475   3.1140 0.5725555 4.318614 
1 1 1    3    2   79 o   92.600   1.9347   86.475   3.5786   88.622   5.2158   84.565   4.9189   93.669   2.7842   91.531   2.6870 2.137810 3.869339 
1 1 1    3    2   80 o  121.407   1.7235  148.637   4.1840  149.920   5.9915  147.417   5.8452  121.909   2.4574  120.904   2.4173 1.005203 3.447023 
1 1 1    3    2   81 o   21.555   5.4596   3.9185   3.1916   0.8078   4.4170   7.3170   4.6168   17.376   7.3540   25.733   8.0715 -8.356514 10.91923 
1 1 1    3    2   82 o   22.353   5.3168   4.3582   3.2108   8.8004   4.4825  -0.3225   4.6012   28.031   7.7438   16.674   7.2876 11.35728 10.63370 
1 1 1    3    2   83 o   38.913   4.4832   16.301   3.3754   19.068   4.8333   13.667   4.7158   42.634   5.6684   35.193   6.9473 7.440960 8.966365 
1 1 1    3    2   84 o   50.832   3.2940   26.758   3.3468   27.517   4.8369   26.061   4.6357   51.508   4.6953   50.156   4.6213 1.352215 6.588062 
1 1 1    3    2   85 o   70.621   2.8198   51.250   3.9726   53.653   5.5189   48.665   5.7227   72.419   3.8104   68.823   4.1576 3.595734 5.639562 
1 1 1    3    2   86 o   73.329   4.1461   57.956   5.6020   59.810   6.8079   54.067   9.8589   76.034   4.4769   70.623   6.9799 5.410713 8.292267 
1 1 1    3    2   87 o  104.326   9.3801  125.719   19.572  125.719   19.572  ?   ?   104.326   9.3801  ?   ?       ?      ? 
1 1 1    3    2   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    2   92 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3    0 o   41.245   2.0796   17.240   1.6921   16.895   2.2898   17.655   2.5114   40.807   2.8333   41.683   3.0450 0.000000 0.000000 
1 1 1    3    3    1 o  171.143   1.3759  292.853   4.7082  288.681   6.5696  297.259   6.7509  169.890   1.9335  172.396   1.9580 -2.505203 2.751728 
1 1 1    3    3    2 o   66.680   1.2891   42.945   1.6140   40.297   1.9425   48.847   2.9003   63.476   1.5301   69.883   2.0752 -6.406662 2.578279 
1 1 1    3    3    3 o  290.605   2.2489  844.943   13.071  843.157   18.447  846.742   18.523  290.297   3.1773  290.913   3.1835 -0.6161499 4.497775 
1 1 1    3    3    4 o  349.601   2.6966  1223.15   18.855  1222.79   26.665  1223.51   26.664  349.550   3.8142  349.653   3.8129 -0.1026001 5.393195 
1 1 1    3    3    5 o  147.553   1.2295  217.648   3.6272  221.748   5.2114  213.796   5.0516  148.899   1.7500  146.206   1.7276 2.693741 2.459044 
1 1 1    3    3    6 o  192.870   1.5334  371.886   5.9123  378.460   8.5174  365.774   8.2133  194.513   2.1894  191.226   2.1475 3.286667 3.066837 
1 1 1    3    3    7 o   61.906   1.1527   38.328   1.4271   38.864   2.0262   37.800   2.0103   62.336   1.6252   61.476   1.6350 0.8597527 2.305375 
1 1 1    3    3    8 o  304.231   2.3539  926.267   14.323  925.680   20.242  926.856   20.269  304.135   3.3277  304.328   3.3302 -0.1929932 4.707874 
1 1 1    3    3    9 o  176.807   1.4314  312.689   5.0614  310.711   7.1259  314.703   7.1902  176.243   2.0216  177.372   2.0269 -1.128586 2.862718 
1 1 1    3    3   10 o  191.763   1.5313  367.778   5.8718  372.380   8.4038  363.388   8.2076  192.935   2.1779  190.592   2.1532 2.342880 3.062588 
1 1 1    3    3   11 o   12.101   3.4713   0.4773   1.3391   1.1415   1.8634  -0.2322   1.9257   13.137   5.0407   11.064   4.7739 2.072196 6.942513 
1 1 1    3    3   12 o  271.245   2.1094  736.267   11.443  732.619   16.099  739.992   16.267  270.566   2.9751  271.923   2.9911 -1.357117 4.218746 
1 1 1    3    3   13 o  129.481   1.1760  167.680   3.0453  169.457   4.3273  165.936   4.2864  130.160   1.6623  128.801   1.6640 1.359131 2.352025 
1 1 1    3    3   14 o  211.686   1.6817  448.276   7.1195  445.216   9.9966  451.426   10.142  210.954   2.3694  212.419   2.3873 -1.465500 3.363495 
1 1 1    3    3   15 o  210.630   1.6760  443.828   7.0603  445.622   10.021  442.059   9.9493  211.053   2.3740  210.208   2.3665 0.8450928 3.352049 
1 1 1    3    3   16 o  190.180   1.5388  361.805   5.8530  362.244   8.2734  361.364   8.2815  190.296   2.1738  190.064   2.1786 0.2314758 3.077637 
1 1 1    3    3   17 o   78.054   1.3416   60.241   2.0424   57.941   2.5913   64.012   3.3185   76.112   1.7023   79.997   2.0741 -3.884506 2.683277 
1 1 1    3    3   18 o  328.601   2.5467  1080.36   16.734  1068.37   23.387  1092.93   23.952  326.736   3.5789  330.467   3.6240 -3.730927 5.093357 
1 1 1    3    3   19 o  264.835   2.0696  701.675   10.962  704.600   15.561  698.793   15.445  265.383   2.9318  264.288   2.9221 1.095337 4.139273 
1 1 1    3    3   20 o  287.771   2.2409  828.405   12.896  835.504   18.383  821.526   18.097  288.984   3.1806  286.558   3.1576 2.426575 4.481804 
1 1 1    3    3   21 o  282.716   2.2060  799.553   12.473  796.032   17.555  803.143   17.724  282.088   3.1117  283.344   3.1277 -1.256561 4.411949 
1 1 1    3    3   22 o  565.278   4.3484  3199.40   49.161  3194.15   69.407  3204.69   69.641  564.813   6.1442  565.743   6.1548 -0.9296875 8.696754 
1 1 1    3    3   23 o  190.761   1.6888  363.393   6.3626  367.531   9.8312  360.410   8.3462  191.692   2.5643  189.831   2.1983 1.861267 3.377637 
1 1 1    3    3   24 o  140.635   1.2885  197.728   3.6235  201.865   5.1852  193.780   5.0657  142.072   1.8248  139.198   1.8196 2.874146 2.577010 
1 1 1    3    3   25 o  414.327   3.1982  1717.72   26.502  1721.24   37.562  1714.22   37.396  414.749   4.5283  413.904   4.5175 0.8450012 6.396335 
1 1 1    3    3   26 o  263.651   2.2523  692.690   11.689  680.779   15.177  710.058   18.327  260.883   2.9088  266.420   3.4395 -5.536804 4.504619 
1 1 1    3    3   27 o  124.020   1.2844  153.808   3.1855  157.166   4.5293  150.521   4.4810  125.359   1.8065  122.680   1.8263 2.679047 2.568812 
1 1 1    3    3   28 o  307.695   2.4001  947.083   14.769  951.472   20.976  942.767   20.799  308.402   3.4008  306.988   3.3875 1.413605 4.800107 
1 1 1    3    3   29 o  393.724   3.0449  1551.14   23.976  1556.28   34.007  1546.06   33.810  394.372   4.3115  393.076   4.3007 1.295898 6.089719 
1 1 1    3    3   30 o  267.044   2.1096  713.334   11.267  710.393   15.849  716.339   16.019  266.487   2.9737  267.600   2.9931 -1.112427 4.219199 
1 1 1    3    3   31 o  432.770   3.3436  1874.52   28.939  1886.78   41.166  1862.54   40.688  434.167   4.7409  431.372   4.7162 2.795624 6.687142 
1 1 1    3    3   32 o  184.835   1.7111  342.637   6.2827  333.402   9.3806  350.150   8.4607  182.567   2.5691  187.102   2.2610 -4.535049 3.422296 
1 1 1    3    3   33 o  471.523   3.6409  2225.84   34.335  2226.73   48.557  2224.95   48.558  471.618   5.1479  471.429   5.1501 0.1887817 7.281760 
1 1 1    3    3   34 o  336.980   2.6326  1136.01   17.740  1123.62   24.814  1148.96   25.371  335.103   3.7024  338.857   3.7436 -3.754181 5.265231 
1 1 1    3    3   35 o  328.093   2.5734  1076.78   16.882  1062.07   23.554  1092.33   24.210  325.790   3.6149  330.395   3.6637 -4.605286 5.146874 
1 1 1    3    3   36 o  221.998   1.8409  493.009   8.1736  493.547   11.575  492.474   11.543  222.119   2.6056  221.878   2.6013 0.2414398 3.681830 
1 1 1    3    3   37 o   70.286   1.8976   49.477   2.6643   50.990   3.7172   47.878   3.8208   71.394   2.6033   69.179   2.7615 2.214752 3.795142 
1 1 1    3    3   38 o  149.355   1.5137  223.068   4.5210  226.862   6.4612  219.429   6.3283  150.599   2.1452  148.111   2.1363 2.487534 3.027471 
1 1 1    3    3   39 o  165.350   1.5711  273.496   5.1955  273.446   7.3677  273.545   7.3274  165.335   2.2281  165.365   2.2155 -0.3024292E-01 3.142143 
1 1 1    3    3   40 o  398.603   3.1076  1590.73   24.770  1609.84   35.444  1572.50   34.629  400.938   4.4201  396.267   4.3695 4.670563 6.215275 
1 1 1    3    3   41 o  243.449   2.0059  592.802   9.7631  603.178   14.033  583.070   13.591  245.511   2.8580  241.386   2.8153 4.124542 4.011731 
1 1 1    3    3   42 o   72.067   1.9203   51.975   2.7678   52.258   3.9279   51.696   3.9009   72.262   2.7178   71.873   2.7138 0.3896027 3.840690 
1 1 1    3    3   43 o  101.196   1.6558  102.493   3.3260  102.624   4.4412  102.324   5.0188  101.275   2.1926  101.118   2.4817 0.1564255 3.311549 
1 1 1    3    3   44 o  164.010   1.5937  269.631   5.1140  271.453   6.5933  266.878   8.1024  164.718   2.0014  163.303   2.4808 1.415588 3.187453 
1 1 1    3    3   45 o   66.320   2.4724   44.996   2.7172   45.768   3.0908   42.366   5.7017   67.630   2.2850   65.011   4.3852 2.619514 4.944852 
1 1 1    3    3   46 o  192.575   1.9784  373.141   6.5764  375.012   7.5910  367.511   13.167  193.601   1.9605  191.550   3.4369 2.051178 3.956779 
1 1 1    3    3   47 o   85.224   1.9457   70.574   2.8595   68.593   3.2732   76.958   5.8761   82.796   1.9766   87.652   3.3519 -4.855255 3.891343 
1 1 1    3    3   48 o  122.110   1.7324  152.376   3.6878  155.785   4.2975  142.857   7.1822  124.784   1.7220  119.436   3.0067 5.347824 3.464885 
1 1 1    3    3   49 o   34.011   4.6834   12.675   2.5274   13.259   2.8449   10.488   5.5058   36.367   3.9114   31.655   8.5110 4.711372 9.366747 
1 1 1    3    3   50 o   92.193   1.8856   85.627   2.9452   86.099   3.3708   84.105   6.0557   92.763   1.8169   91.623   3.3047 1.140610 3.771187 
1 1 1    3    3   51 o   96.815   1.7772   94.088   2.9615   94.327   3.4115   93.356   5.9659   97.094   1.7568   96.535   3.0900 0.5591431 3.554497 
1 1 1    3    3   52 o  106.882   1.7832  114.417   3.4496  114.462   4.0868  114.308   6.4333  106.947   1.9106  106.817   3.0114 0.1303177 3.566343 
1 1 1    3    3   53 o  138.444   2.0728  191.831   5.7393  191.831   5.7393  ?   ?   138.444   2.0728  ?   ?       ?      ? 
1 1 1    3    3   54 o  188.356   1.9124  359.146   6.3143  363.365   7.3595  347.376   12.292  190.546   1.9312  186.166   3.3014 4.380188 3.824766 
1 1 1    3    3   55 o   48.746   3.1709   25.059   2.4663   25.915   2.7812   21.905   5.3364   50.863   2.7340   46.628   5.7222 4.234806 6.341808 
1 1 1    3    3   56 o  110.609   1.8988  122.446   4.2006  122.446   4.2006  ?   ?   110.609   1.8988  ?   ?       ?      ? 
1 1 1    3    3   57 o  175.415   2.5286  308.190   8.8711  308.190   8.8711  ?   ?   175.415   2.5286  ?   ?       ?      ? 
1 1 1    3    3   58 o  138.252   1.6768  192.901   4.0306  194.463   4.6731  188.362   7.9650  139.401   1.6761  137.102   2.9048 2.299728 3.353676 
1 1 1    3    3   59 o  166.957   1.7644  284.883   5.2433  292.048   6.1865  266.609   9.8795  170.823   1.8108  163.090   3.0288 7.732071 3.528870 
1 1 1    3    3   60 o   86.305   1.8370   74.163   2.7148   73.739   3.1134   75.507   5.5453   85.834   1.8136   86.776   3.1952 -0.9425049 3.674030 
1 1 1    3    3   61 o  248.054   2.1732  616.831   10.662  616.529   14.070  617.239   16.341  248.029   2.8363  248.078   3.2934 -0.4888916E-01 4.346439 
1 1 1    3    3   62 o   76.045   1.8832   58.576   2.8140   61.785   3.7128   54.245   4.3135   78.536   2.3638   73.554   2.9322 4.982101 3.766303 
1 1 1    3    3   63 o   66.694   2.2031   44.207   2.8913   42.418   3.7333   46.888   4.5703   65.040   2.8700   68.348   3.3434 -3.307533 4.406243 
1 1 1    3    3   64 o  139.062   1.4623  193.637   4.0647  192.590   5.6476  194.763   5.8546  138.675   2.0363  139.449   2.0992 -0.7739563 2.924546 
1 1 1    3    3   65 o   77.649   1.7401   60.612   2.6942   63.995   3.7422   56.971   3.8820   79.913   2.3414   75.384   2.5748 4.529152 3.480199 
1 1 1    3    3   66 o   53.204   2.4422   28.478   2.5927   28.945   3.5653   27.954   3.7772   53.677   3.3211   52.731   3.5816 0.9461403 4.884428 
1 1 1    3    3   67 o  123.169   1.4708  152.107   3.6192  154.173   5.0216  149.874   5.2207  124.046   2.0241  122.292   2.1345 1.754677 2.941631 
1 1 1    3    3   68 o  100.795   1.5912  102.142   3.1983  109.082   4.4713   94.871   4.5769  104.323   2.1430   97.267   2.3527 7.055481 3.182427 
1 1 1    3    3   69 o   35.584   3.8506   13.245   2.6270   14.802   3.5651   11.394   3.8861   38.250   4.6602   32.918   6.1312 5.332176 7.701268 
1 1 1    3    3   70 o  128.678   1.5146  166.293   3.8923  172.262   5.4285  159.979   5.5839  131.070   2.0709  126.287   2.2108 4.783173 3.029195 
1 1 1    3    3   71 o  107.624   1.5760  116.214   3.3914  116.467   4.7410  115.948   4.8531  107.749   2.2000  107.500   2.2573 0.2493896 3.152058 
1 1 1    3    3   72 o   48.077   3.0385   24.013   2.8266   30.387   3.9560   17.364   4.0403   54.855   3.6058   41.298   4.8916 13.55732 6.077022 
1 1 1    3    3   73 o   53.361   2.7826   28.848   2.9649   28.776   4.0774   28.929   4.3190   53.310   3.8242   53.412   4.0431 -0.1021614 5.565226 
1 1 1    3    3   74 o   81.496   1.9622   67.036   3.1897   69.083   4.3971   64.763   4.6341   82.837   2.6541   80.155   2.8907 2.681801 3.924351 
1 1 1    3    3   75 o   31.033   4.9420   10.537   3.0215   13.243   4.3137   7.9307   4.2336   35.143   6.3719   26.922   7.5561 8.220840 9.884053 
1 1 1    3    3   76 o   60.637   2.6875   37.352   3.2551   34.825   4.5454   40.013   4.6637   58.511   3.8842   62.763   3.7153 -4.252136 5.374990 
1 1 1    3    3   77 o   18.545   5.4318   1.4375   3.3057   0.8447   4.6050   2.0677   4.7482   17.820   7.5237   19.269   7.8365 -1.448854 10.86353 
1 1 1    3    3   78 o   29.980   5.2853   9.9995   3.1638   10.645   4.4800   9.3576   4.4686   30.981   7.3345   28.978   7.6119 2.003771 10.57053 
1 1 1    3    3   79 o   37.799   4.2337   15.226   3.1062   13.469   4.4132   16.951   4.3726   35.223   6.5096   40.375   5.4150 -5.152172 8.467382 
1 1 1    3    3   80 o   45.013   3.6961   21.212   3.2869   17.475   4.6311   25.005   4.6658   40.838   5.6701   49.188   4.7428 -8.350075 7.392169 
1 1 1    3    3   81 o  153.306   1.6538  236.812   5.0699  236.786   7.1073  236.840   7.2342  153.307   2.3180  153.304   2.3594 0.2899170E-02 3.307574 
1 1 1    3    3   82 o   59.508   2.7624   36.365   3.2725   39.085   4.5447   33.436   4.7162   61.906   3.6707   57.110   4.1291 4.796242 5.524751 
1 1 1    3    3   83 o   45.098   3.8863   21.701   3.4256   25.689   4.7250   17.282   4.9736   49.811   4.7429   40.385   6.1578 9.426235 7.772574 
1 1 1    3    3   84 o  116.294   1.9068  137.068   4.4295  143.134   6.2178  130.817   6.3119  118.952   2.6136  113.635   2.7772 5.317101 3.813650 
1 1 1    3    3   85 o  115.341   2.1119  134.880   4.8666  133.671   6.7157  136.217   7.0621  114.831   2.9242  115.852   3.0479 -1.020630 4.223809 
1 1 1    3    3   86 o   80.181   3.9715   67.971   6.2357   68.620   8.0786   67.013   9.8082   81.102   4.9805   79.259   6.1874 1.843185 7.942932 
1 1 1    3    3   87 o   18.419   9.3078 -43.3610   16.476 -43.3610   16.476  ?   ?    18.419   9.3078  ?   ?       ?      ? 
1 1 1    3    3   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    3   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4    0 o   90.863   1.3957   82.702   2.5324   82.364   3.6374   83.020   3.5278   90.680   2.0078   91.046   1.9393 0.000000 0.000000 
1 1 1    3    4    1 o  157.718   1.2887  248.796   4.0646  247.234   5.7074  250.405   5.7899  157.215   1.8152  158.220   1.8297 -1.004730 2.577331 
1 1 1    3    4    2 o   37.075   1.6197   13.751   1.2006   13.733   1.6764   13.770   1.7202   37.051   2.2624   37.100   2.3184 -0.4919434E-01 3.239310 
1 1 1    3    4    3 o   90.156   1.0053   81.197   1.8116   85.036   2.6118   77.637   2.5148   92.207   1.4163   88.105   1.4272 4.102638 2.010625 
1 1 1    3    4    4 o  110.797   1.0445  122.567   2.3118  127.049   3.3712  118.588   3.1762  112.705   1.4956  108.888   1.4585 3.817284 2.088998 
1 1 1    3    4    5 o  265.524   2.0631  705.440   10.955  698.951   15.354  712.167   15.634  264.281   2.9049  266.766   2.9304 -2.485168 4.126215 
1 1 1    3    4    6 o  184.411   1.4766  340.201   5.4459  339.463   7.6972  340.940   7.7062  184.211   2.0892  184.611   2.0871 -0.4003754 2.953154 
1 1 1    3    4    7 o  186.069   1.4893  346.309   5.5419  343.194   7.7789  349.520   7.8972  185.220   2.0999  186.919   2.1125 -1.698792 2.978620 
1 1 1    3    4    8 o  107.826   1.2325  116.216   2.6567  121.501   3.8076  111.203   3.7085  110.214   1.7274  105.439   1.7586 4.774399 2.465073 
1 1 1    3    4    9 o  307.610   2.3812  947.093   14.650  943.228   20.634  951.021   20.803  306.978   3.3608  308.242   3.3744 -1.264313 4.762492 
1 1 1    3    4   10 o   43.454   1.6235   18.890   1.4108   18.888   1.9811   18.893   2.0096   43.451   2.2797   43.457   2.3121 -0.6282806E-02 3.246996 
1 1 1    3    4   11 o  218.038   1.7203  475.613   7.5018  476.107   10.623  475.121   10.595  218.151   2.4348  217.925   2.4309 0.2258301 3.440590 
1 1 1    3    4   12 o   52.646   1.4430   27.726   1.5192   27.511   2.1564   27.938   2.1406   52.443   2.0560   52.848   2.0252 -0.4048729 2.885920 
1 1 1    3    4   13 o  195.430   1.5678  382.045   6.1278  383.635   8.6933  380.475   8.6389  195.834   2.2196  195.026   2.2148 0.8079681 3.135580 
1 1 1    3    4   14 o  417.836   3.2221  1747.79   26.922  1767.21   38.479  1729.16   37.679  420.107   4.5797  415.566   4.5335 4.540955 6.444111 
1 1 1    3    4   15 o  389.058   3.0021  1515.10   23.358  1526.59   33.271  1503.92   32.801  390.512   4.2599  387.604   4.2312 2.907837 6.004195 
1 1 1    3    4   16 o  248.230   1.9492  616.424   9.6769  616.512   13.677  616.336   13.693  248.247   2.7548  248.212   2.7584 0.3561401E-01 3.898386 
1 1 1    3    4   17 o  141.464   1.3522  199.848   3.7754  198.283   4.9440  202.037   5.8473  140.803   1.7557  142.126   2.0571 -1.322998 2.704414 
1 1 1    3    4   18 o  146.897   1.2847  215.809   3.7741  215.125   5.3072  216.509   5.3679  146.662   1.8093  147.133   1.8242 -0.4707031 2.569312 
1 1 1    3    4   19 o  478.148   3.6820  2288.41   35.211  2282.94   49.679  2293.93   49.913  477.575   5.2011  478.722   5.2132 -1.146393 7.364015 
1 1 1    3    4   20 o  182.947   1.4986  334.744   5.4831  334.525   7.7351  334.965   7.7737  182.887   2.1147  183.008   2.1239 -0.1200714 2.997148 
1 1 1    3    4   21 o  194.093   1.5741  376.750   6.1099  374.816   8.5814  378.739   8.7014  193.588   2.2164  194.598   2.2357 -1.010056 3.148162 
1 1 1    3    4   22 o  229.487   1.8207  526.740   8.3567  528.276   11.847  525.219   11.789  229.820   2.5775  229.154   2.5724 0.6657715 3.641490 
1 1 1    3    4   23 o  331.899   2.5736  1102.01   17.083  1104.70   24.202  1099.33   24.117  332.304   3.6416  331.494   3.6376 0.8094177 5.147133 
1 1 1    3    4   24 o  307.536   2.3929  945.836   14.715  933.849   20.537  958.482   21.094  305.535   3.3608  309.537   3.4073 -4.001953 4.785851 
1 1 1    3    4   25 o  401.022   3.0980  1609.17   24.847  1607.91   35.102  1610.43   35.177  400.865   4.3783  401.178   4.3842 -0.3130493 6.196007 
1 1 1    3    4   26 o  388.833   3.0063  1512.72   23.378  1520.96   33.239  1504.64   32.888  389.881   4.2627  387.785   4.2405 2.096252 6.012652 
1 1 1    3    4   27 o  373.725   2.8919  1397.48   21.616  1395.10   30.507  1399.88   30.632  373.405   4.0850  374.044   4.0946 -0.6390381 5.783856 
1 1 1    3    4   28 o  625.075   4.8166  3913.60   60.212  3942.68   85.692  3885.25   84.623  627.365   6.8295  622.784   6.7940 4.580505 9.633265 
1 1 1    3    4   29 o  232.041   1.8637  538.563   8.6485  536.487   12.161  540.687   12.301  231.589   2.6257  232.493   2.6455 -0.9041138 3.727310 
1 1 1    3    4   30 o  365.746   2.8380  1338.60   20.760  1342.57   29.432  1334.67   29.286  366.285   4.0176  365.206   4.0096 1.079956 5.676063 
1 1 1    3    4   31 o  220.605   1.8018  486.069   7.9402  472.580   10.915  501.231   11.572  217.360   2.5108  223.850   2.5848 -6.490128 3.603509 
1 1 1    3    4   32 o  761.290   5.8648  5812.73   89.295  5835.07  126.733  5790.69  125.836  762.739   8.3078  759.841   8.2804 2.898438 11.72964 
1 1 1    3    4   33 o  330.206   2.5827  1090.64   17.052  1075.58   23.765  1106.61   24.480  327.860   3.6242  332.552   3.6807 -4.691833 5.165490 
1 1 1    3    4   34 o  361.500   2.8173  1307.89   20.369  1307.50   28.778  1308.29   28.835  361.446   3.9810  361.555   3.9876 -0.1084290 5.634655 
1 1 1    3    4   35 o  185.992   1.6256  346.017   6.0468  349.010   8.5804  343.064   8.5228  186.791   2.2968  185.193   2.3011 1.598114 3.251184 
1 1 1    3    4   36 o  232.559   2.0517  542.213   9.4834  551.711   12.782  530.582   14.145  234.836   2.7214  230.282   3.0712 4.554016 4.103446 
1 1 1    3    4   37 o  322.694   2.7465  1044.95   17.617  1016.43   26.212  1068.45   23.793  318.649   4.1129  326.738   3.6409 -8.089325 5.492978 
1 1 1    3    4   38 o  242.424   2.1350  589.152   10.274  597.357   13.768  578.841   15.435  244.342   2.8173  240.506   3.2088 3.836243 4.270036 
1 1 1    3    4   39 o   34.255   3.9106   11.677   2.5995   10.119   3.3946   13.885   4.0420   31.291   5.6292   37.219   5.4300 -5.928532 7.821298 
1 1 1    3    4   40 o  116.885   1.4610  138.890   3.2868  145.514   4.1763  128.111   5.3274  120.613   1.7313  113.158   2.3540 7.455292 2.922076 
1 1 1    3    4   41 o  314.587   2.8743  997.040   15.759  1002.95   18.285  979.964   31.077  316.550   2.8881  312.624   4.9704 3.926605 5.748599 
1 1 1    3    4   42 o  121.525   1.8695  141.903   4.1843  133.461   4.9548  162.894   7.8132  115.493   2.1451  127.557   3.0626 -12.06406 3.739095 
1 1 1    3    4   43 o  121.331   1.7842  148.005   3.8848  148.874   4.5829  145.785   7.3226  121.988   1.8784  120.674   3.0341 1.314156 3.568488 
1 1 1    3    4   44 o  115.866   1.8066  130.756   3.8905  125.012   4.6556  144.052   7.0835  111.778   2.0825  119.955   2.9526 -8.177353 3.613108 
1 1 1    3    4   45 o  161.081   1.7756  259.449   4.8892  259.216   5.6091  260.184   9.9759  160.968   1.7423  161.194   3.0944 -0.2262878 3.551173 
1 1 1    3    4   46 o   36.203   4.0924   12.811   2.4265   12.332   2.7473   14.508   5.1744   35.076   3.9161   37.329   7.1872 -2.252899 8.184889 
1 1 1    3    4   47 o  194.158   1.9383  380.540   6.5703  383.866   7.6352  371.048   12.898  195.865   1.9491  192.452   3.3510 3.413071 3.876593 
1 1 1    3    4   48 o   84.716   2.0136   70.909   3.1302   69.507   3.7268   74.265   5.7674   83.336   2.2360   86.097   3.3494 -2.760300 4.027148 
1 1 1    3    4   49 o   95.494   1.7879   90.881   2.9094   90.509   3.3302   92.079   5.9789   95.111   1.7507   95.877   3.1180 -0.7661209 3.575895 
1 1 1    3    4   50 o  191.557   1.9200  365.246   6.3151  363.174   7.2516  371.749   12.848  190.507   1.9032  192.607   3.3352 -2.100403 3.840034 
1 1 1    3    4   51 f  153.193   1.7084  234.339   4.5172  233.734   5.2041  236.187   9.0975  152.839   1.7025  153.548   2.9624 -0.7087250 3.416790 
1 1 1    3    4   52 o  102.458   1.7138  106.301   3.0671  107.603   3.5685  102.620   6.0008  103.701   1.7206  101.214   2.9644 2.487694 3.427537 
1 1 1    3    4   53 o  142.072   1.6750  200.621   4.1068  199.207   4.7258  204.980   8.3003  141.099   1.6746  143.044   2.9013 -1.945297 3.349926 
1 1 1    3    4   54 o  117.987   1.6394  140.383   3.3750  141.449   3.9197  137.328   6.6370  118.895   1.6484  117.079   2.8344 1.815781 3.278855 
1 1 1    3    4   55 o  114.271   1.6680  132.287   3.3553  134.042   3.9212  127.488   6.4834  115.738   1.6940  112.803   2.8738 2.934807 3.335904 
1 1 1    3    4   56 o  105.795   2.5276  112.101   5.3481  112.101   5.3481  ?   ?   105.795   2.5276  ?   ?       ?      ? 
1 1 1    3    4   57 o  148.231   1.6792  221.928   4.3509  223.975   5.0600  216.119   8.5221  149.605   1.6911  146.856   2.9015 2.748657 3.358380 
1 1 1    3    4   58 o  191.196   1.9144  365.459   6.3792  364.649   7.3861  367.839   12.656  190.867   1.9349  191.526   3.3040 -0.6588287 3.828897 
1 1 1    3    4   59 f   49.640   2.9241   25.905   2.4722   27.069   2.8677   22.537   4.8788   51.975   2.7587   47.305   5.1567 4.670040 5.848254 
1 1 1    3    4   60 o  120.156   1.6675  142.724   3.4755  140.884   4.0040  148.348   6.9998  118.649   1.6873  121.663   2.8767 -3.013931 3.335055 
1 1 1    3    4   61 o   50.369   2.9641   26.921   2.4872   28.210   2.8605   22.927   5.0350   53.055   2.6958   47.682   5.2798 5.373142 5.928236 
1 1 1    3    4   62 o  130.309   1.4649  171.361   3.6862  175.305   4.6722  164.861   5.9992  132.335   1.7653  128.282   2.3383 4.052109 2.929817 
1 1 1    3    4   63 o   22.587   5.0351   4.8817   2.5420   3.6295   3.3140   6.6716   3.9620   19.840   6.8569   25.334   7.3752 -5.493549 10.07029 
1 1 1    3    4   64 o  199.301   1.7045  398.079   6.7942  400.009   9.6077  396.150   9.6091  199.786   2.4045  198.818   2.4166 0.9680939 3.409019 
1 1 1    3    4   65 o  202.783   1.7280  411.970   7.0061  422.820   10.059  401.746   9.7642  205.374   2.4489  200.193   2.4387 5.181503 3.456041 
1 1 1    3    4   66 o   28.903   4.4476   8.8307   2.5017   9.7372   3.5502   7.9368   3.5256   30.440   6.0463   27.366   6.5244 3.073660 8.895272 
1 1 1    3    4   67 o  112.189   1.4904  126.283   3.3403  131.200   4.6812  121.184   4.7676  114.423   2.0456  109.954   2.1680 4.468666 2.980717 
1 1 1    3    4   68 o   55.741   2.3505   31.272   2.6176   31.835   3.6391   30.669   3.7680   56.269   3.2337   55.213   3.4123 1.056217 4.701088 
1 1 1    3    4   69 o   81.626   1.7549   66.841   2.8635   65.576   3.9759   68.204   4.1275   80.827   2.4595   82.425   2.5038 -1.597908 3.509754 
1 1 1    3    4   70 o   55.300   2.5087   30.838   2.7725   31.079   3.8566   30.580   3.9887   55.533   3.4723   55.067   3.6216 0.4660988 5.017315 
1 1 1    3    4   71 o   30.869   4.4126   10.021   2.6736   7.3615   3.7098   12.896   3.8565   26.206   6.9595   35.532   5.4268 -9.326153 8.825198 
1 1 1    3    4   72 f   35.538   4.1481   13.604   2.7858   16.338   3.7827   10.365   4.1180   40.050   4.7225   31.027   6.8210 9.022198 8.296299 
1 1 1    3    4   73 o   35.717   4.1584   13.437   2.8807   14.830   4.0021   11.939   4.1498   38.025   5.2624   33.410   6.4403 4.614605 8.316878 
1 1 1    3    4   74 o  103.018   1.7617  106.797   3.6281  106.060   5.0482  107.584   5.2179  102.659   2.4587  103.377   2.5237 -0.7176743 3.523401 
1 1 1    3    4   75 o   72.573   2.2355   53.677   3.2129   61.493   4.5080   45.607   4.5804   78.052   2.8878   67.095   3.4134 10.95758 4.471071 
1 1 1    3    4   76 f   68.575   2.4601   47.501   3.3640   45.140   4.5488   50.350   4.9977   66.722   3.4088   70.428   3.5481 -3.705322 4.920252 
1 1 1    3    4   77 o   30.775   5.2428   10.520   3.1886   10.424   4.3754   10.628   4.6563   30.679   7.2391   30.872   7.5856 -0.1926384 10.48552 
1 1 1    3    4   78 o   59.405   2.6944   35.899   3.1971   38.515   4.6199   33.495   4.4290   61.494   3.7564   57.316   3.8637 4.177589 5.388710 
1 1 1    3    4   79 o   79.390   2.0924   63.855   3.3201   66.723   4.7074   61.015   4.6833   81.185   2.8992   77.595   3.0178 3.589638 4.184777 
1 1 1    3    4   80 o   37.522   4.5111   15.462   3.1981   20.601   4.5374   10.389   4.5082   44.570   5.0902   30.475   7.4492 14.09513 9.022222 
1 1 1    3    4   81 o   26.220   5.4507   7.5704   3.1045   5.7222   4.3453   9.4975   4.4369   23.322   7.8587   29.119   7.5552 -5.797602 10.90139 
1 1 1    3    4   82 o   73.932   2.2801   55.628   3.3634   59.754   4.7437   51.456   4.7695   76.741   3.0908   71.123   3.3530 5.617981 4.560198 
1 1 1    3    4   83 o   25.697   5.8873   7.3563   3.4577   6.6179   4.7711   8.1733   5.0182   24.580   8.2347   26.813   8.4160 -2.233618 11.77453 
1 1 1    3    4   84 o   41.221   4.7692   18.859   3.7345   22.379   5.1116   14.829   5.4692   46.203   5.5317   36.239   7.7706 9.964489 9.538433 
1 1 1    3    4   85 o   67.800   3.6124   48.306   4.8343   49.904   6.4163   46.207   7.3524   69.369   4.6248   66.231   5.5506 3.138039 7.224810 
1 1 1    3    4   86 o   98.614   4.5926   85.753   8.1592   62.505   9.3856  157.682   16.509   76.555   6.1300  120.674   6.8403 -44.11915 9.185130 
1 1 1    3    4   87 o  136.011   9.1133  212.934   24.790  212.934   24.790  ?   ?   136.011   9.1133  ?   ?       ?      ? 
1 1 1    3    4   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    4   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5    0 o  217.129   2.4159  471.372   10.474  484.795   15.244  459.368   14.416  220.051   3.4658  214.206   3.3668 0.000000 0.000000 
1 1 1    3    5    1 o  182.005   1.4580  331.357   5.3071  331.138   7.4951  331.577   7.5158  181.944   2.0597  182.065   2.0640 -0.1202850 2.915941 
1 1 1    3    5    2 o  347.408   2.6872  1208.13   18.671  1212.80   26.502  1203.54   26.308  348.073   3.8070  346.743   3.7936 1.329681 5.374434 
1 1 1    3    5    3 o  154.109   1.2703  237.551   3.9153  237.569   5.5334  237.533   5.5407  154.115   1.7952  154.104   1.7977 0.1148987E-01 2.540572 
1 1 1    3    5    4 o  206.124   1.6267  425.022   6.7058  426.009   9.5155  424.047   9.4517  206.362   2.3055  205.887   2.2954 0.4753876 3.253327 
1 1 1    3    5    5 o  227.445   1.7839  517.516   8.1148  519.670   11.528  515.401   11.425  227.913   2.5289  226.976   2.5168 0.9376068 3.567894 
1 1 1    3    5    6 o  197.286   1.5665  389.311   6.1805  392.190   8.8004  386.510   8.6818  198.005   2.2223  196.567   2.2084 1.438507 3.132941 
1 1 1    3    5    7 o  276.770   2.1522  766.473   11.913  766.606   16.845  766.339   16.850  276.794   3.0430  276.746   3.0444 0.4812622E-01 4.304392 
1 1 1    3    5    8 o  315.676   2.4434  997.246   15.427  996.716   21.806  997.778   21.827  315.592   3.4549  315.760   3.4563 -0.1680908 4.886897 
1 1 1    3    5    9 o  284.322   2.2083  808.847   12.557  807.092   17.715  810.621   17.803  284.012   3.1187  284.632   3.1274 -0.6197510 4.416627 
1 1 1    3    5   10 o  259.167   2.0197  671.982   10.469  672.553   14.812  671.413   14.799  259.277   2.8564  259.057   2.8563 0.2198486 4.039482 
1 1 1    3    5   11 o  123.759   1.1374  153.076   2.8134  150.426   3.8956  155.966   4.0674  122.640   1.5882  124.878   1.6286 -2.237503 2.274804 
1 1 1    3    5   12 o  114.473   1.1157  131.053   2.5537  130.888   3.5748  131.225   3.6494  114.399   1.5624  114.546   1.5930 -0.1468201 2.231309 
1 1 1    3    5   13 o   68.611   1.2194   46.854   1.6653   40.829   2.2773   53.778   2.4415   63.893   1.7822   73.329   1.6647 -9.436089 2.438733 
1 1 1    3    5   14 o  490.458   3.7762  2408.14   37.041  2411.60   52.464  2404.71   52.305  490.809   5.3446  490.108   5.3360 0.7010498 7.552366 
1 1 1    3    5   15 o  309.937   2.4043  960.755   14.901  949.490   20.826  972.570   21.328  308.076   3.3801  311.797   3.4202 -3.720459 4.808626 
1 1 1    3    5   16 o  508.077   3.9090  2583.94   39.721  2586.96   56.234  2580.94   56.114  508.373   5.5308  507.781   5.5254 0.5914612 7.817929 
1 1 1    3    5   17 f  276.784   2.1564  766.307   11.937  768.032   16.905  764.591   16.859  277.095   3.0504  276.474   3.0489 0.6215515 4.312863 
1 1 1    3    5   18 o  231.417   1.8266  535.642   8.4540  534.816   11.923  536.477   11.989  231.238   2.5781  231.597   2.5883 -0.3587341 3.653172 
1 1 1    3    5   19 o  430.733   3.3212  1856.53   28.611  1855.79   40.437  1857.28   40.488  430.647   4.6949  430.819   4.6990 -0.1718445 6.642488 
1 1 1    3    5   20 o  312.413   2.4250  976.353   15.152  973.250   21.349  979.502   21.507  311.914   3.4223  312.913   3.4366 -0.9997559 4.849945 
1 1 1    3    5   21 o  427.603   3.3000  1829.62   28.221  1838.87   40.108  1820.56   39.716  428.673   4.6781  426.534   4.6557 2.138458 6.600029 
1 1 1    3    5   22 o  510.819   3.9327  2611.77   40.176  2627.30   57.154  2596.61   56.487  512.318   5.5780  509.320   5.5453 2.997406 7.865359 
1 1 1    3    5   23 o  265.786   2.0878  706.454   11.096  715.252   15.872  698.044   15.518  267.404   2.9678  264.168   2.9372 3.235443 4.175546 
1 1 1    3    5   24 o  402.958   3.1119  1624.71   25.078  1615.74   35.273  1633.88   35.662  401.834   4.3891  404.082   4.4127 -2.247955 6.223786 
1 1 1    3    5   25 o  177.009   1.4930  313.302   5.2848  317.598   7.5499  309.174   7.4001  178.199   2.1184  175.820   2.1045 2.378860 2.986026 
1 1 1    3    5   26 f  352.417   2.7354  1242.70   19.280  1241.93   27.238  1243.48   27.295  352.307   3.8656  352.527   3.8714 -0.2192078 5.470870 
1 1 1    3    5   27 o  392.935   3.0443  1545.17   23.924  1548.73   33.909  1541.64   33.758  393.385   4.3100  392.484   4.3006 0.9008179 6.088570 
1 1 1    3    5   28 o  236.361   1.8913  558.833   8.9406  558.601   12.635  559.065   12.653  236.311   2.6734  236.410   2.6760 -0.9800720E-01 3.782629 
1 1 1    3    5   29 o  137.422   1.3571  188.923   3.7290  191.427   5.2352  186.344   5.3128  138.346   1.8921  136.497   1.9461 1.849564 2.714267 
1 1 1    3    5   30 o  479.772   3.7034  2303.69   35.524  2270.82   49.501  2338.59   51.011  476.250   5.1970  483.295   5.2774 -7.045868 7.406727 
1 1 1    3    5   31 o  141.010   1.5084  198.996   4.2188  199.795   5.6229  197.968   6.3814  141.335   1.9892  140.684   2.2680 0.6515656 3.016735 
1 1 1    3    5   32 o  312.125   2.6422  976.341   16.363  986.526   21.870  963.389   24.662  313.992   3.4826  310.258   3.9744 3.733307 5.284365 
1 1 1    3    5   33 o  246.809   2.0527  607.938   9.7976  603.650   12.347  615.228   16.099  245.651   2.5132  247.967   3.2463 -2.316010 4.105419 
1 1 1    3    5   34 o  284.482   2.3269  809.897   12.844  810.208   16.299  809.388   20.864  284.575   2.8638  284.388   3.6682 0.1865234 4.653715 
1 1 1    3    5   35 o  297.825   2.7851  894.328   15.171  904.087   18.154  871.736   27.622  300.597   3.0197  295.054   4.6808 5.542480 5.570275 
1 1 1    3    5   36 o  272.111   2.4991  747.471   11.944  754.600   13.928  727.651   23.223  274.640   2.5357  269.582   4.3073 5.058838 4.998213 
1 1 1    3    5   37 o  184.352   2.0114  336.198   6.9695  329.017   8.4659  351.298   12.277  181.351   2.3341  187.354   3.2764 -6.002426 4.022834 
1 1 1    3    5   38 o  131.290   1.7323  176.912   3.9072  181.394   4.5238  163.749   7.7520  134.666   1.6796  127.914   3.0302 6.752380 3.464556 
1 1 1    3    5   39 o   42.215   3.6880   15.245   2.6819   13.102   3.0143   23.386   5.8749   36.164   4.1676   48.267   6.0858 -12.10298 7.376068 
1 1 1    3    5   40 o   92.680   1.9272   86.515   3.0268   87.001   3.4644   84.948   6.2215   93.255   1.8575   92.105   3.3774 1.150650 3.854499 
1 1 1    3    5   41 o  148.611   1.7550  222.459   4.4931  223.873   5.1830  218.181   9.0131  149.596   1.7323  147.626   3.0527 1.970856 3.509972 
1 1 1    3    5   42 f   95.403   1.8970   90.304   3.0167   89.669   3.4181   92.540   6.4159   94.675   1.8052   96.131   3.3371 -1.456352 3.794026 
1 1 1    3    5   43 o  193.250   1.9289  378.439   6.5541  383.653   7.6554  364.125   12.683  195.820   1.9547  190.679   3.3258 5.141541 3.857713 
1 1 1    3    5   44 o  157.265   1.7644  250.129   4.8111  252.784   5.5737  242.369   9.5289  158.956   1.7532  155.575   3.0625 3.381027 3.528811 
1 1 1    3    5   45 o  195.842   1.9459  382.427   6.5616  380.919   7.5478  387.094   13.277  195.114   1.9342  196.570   3.3771 -1.456421 3.891742 
1 1 1    3    5   46 o   32.627   4.5652   10.489   2.4709   10.130   2.7941   11.778   5.2930   31.777   4.3964   33.478   8.0023 -1.701048 9.130436 
1 1 1    3    5   47 o   95.733   1.8372   90.150   3.1780   88.098   3.7400   95.481   6.0279   93.829   1.9930   97.636   3.0869 -3.807220 3.674388 
1 1 1    3    5   48 o  164.212   1.9887  269.863   6.4484  268.962   8.4645  271.108   9.9544  163.904   2.5822  164.520   3.0253 -0.6164703 3.977420 
1 1 1    3    5   49 o  143.848   1.6845  211.169   4.2573  215.768   4.9813  198.708   8.1997  146.849   1.6961  140.847   2.9109 6.001907 3.368935 
1 1 1    3    5   50 o  155.826   1.7069  243.673   4.6083  244.247   5.3255  241.962   9.1944  156.238   1.7043  155.414   2.9580 0.8241425 3.413877 
1 1 1    3    5   51 o  108.515   1.6649  117.479   3.0386  117.136   3.4593  118.638   6.3579  108.202   1.5985  108.829   2.9211 -0.6270981 3.329845 
1 1 1    3    5   52 o   96.663   1.7737   92.890   3.0147   92.158   3.5021   94.984   5.9236   95.964   1.8247   97.361   3.0421 -1.397186 3.547348 
1 1 1    3    5   53 o  119.303   1.6357  143.983   3.3706  145.467   3.8973  139.577   6.7144  120.574   1.6161  118.033   2.8443 2.540382 3.271359 
1 1 1    3    5   54 o  226.590   2.1453  516.296   8.4840  518.162   9.8451  510.910   16.723  227.508   2.1637  225.673   3.7051 1.835037 4.290620 
1 1 1    3    5   55 o  109.651   1.6805  121.218   3.1715  122.016   3.6572  118.800   6.3691  110.423   1.6560  108.880   2.9248 1.543472 3.361094 
1 1 1    3    5   56 o  173.562   1.8141  299.562   5.4274  297.478   6.2421  306.016   10.987  172.406   1.8103  174.719   3.1442 -2.313736 3.628129 
1 1 1    3    5   57 o  120.914   1.7054  145.184   3.7924  143.311   4.5305  149.567   6.9322  119.657   1.8931  122.171   2.8371 -2.513695 3.410720 
1 1 1    3    5   58 o  158.934   1.7207  256.493   4.8253  260.551   5.6502  245.560   9.2742  161.350   1.7509  156.519   2.9626 4.830353 3.441359 
1 1 1    3    5   59 o  121.342   1.6396  148.734   3.4873  150.142   4.0619  144.788   6.8012  122.487   1.6581  120.197   2.8292 2.289642 3.279256 
1 1 1    3    5   60 f   53.564   2.5968   26.473   2.4686   24.069   2.8362   33.985   5.0136   48.997   2.8943   58.131   4.3123 -9.134129 5.193536 
1 1 1    3    5   61 o   82.518   1.8577   69.315   2.7026   70.558   3.1653   65.973   5.1919   83.949   1.8853   81.086   3.2015 2.862999 3.715328 
1 1 1    3    5   62 f   70.237   2.1638   49.009   2.5902   48.573   2.9621   50.427   5.3396   69.639   2.1267   70.835   3.7691 -1.196457 4.327689 
1 1 1    3    5   63 o  119.458   1.6796  141.814   3.4358  140.714   3.9385  145.318   7.0281  118.561   1.6610  120.355   2.9197 -1.793526 3.359114 
1 1 1    3    5   64 o   78.187   1.8237   61.927   2.8041   65.262   3.7053   57.458   4.2896   80.697   2.2958   75.676   2.8342 5.021584 3.647372 
1 1 1    3    5   65 o   90.000   1.7215   81.264   3.0690   81.525   4.0719   80.922   4.6695   90.185   2.2576   89.816   2.5995 0.3687363 3.442948 
1 1 1    3    5   66 o   49.555   2.5897   24.906   2.5469   27.531   3.5313   22.060   3.6768   52.321   3.3746   46.788   3.9292 5.533691 5.179463 
1 1 1    3    5   67 f   45.088   2.7850   20.648   2.4918   22.857   3.4566   18.257   3.5954   47.646   3.6274   42.530   4.2268 5.115875 5.569900 
1 1 1    3    5   68 o   44.434   2.8801   19.903   2.5564   18.689   3.5263   21.247   3.7113   43.006   4.0997   45.862   4.0463 -2.855274 5.760207 
1 1 1    3    5   69 o   65.083   2.1038   42.603   2.7375   42.747   3.8260   42.453   3.9185   65.200   2.9340   64.966   3.0158 0.2345657 4.207580 
1 1 1    3    5   70 o   75.047   1.9449   56.630   2.9189   56.744   4.1077   56.515   4.1486   75.126   2.7339   74.969   2.7669 0.1567307 3.889709 
1 1 1    3    5   71 o   69.489   2.1015   48.586   2.9150   47.789   3.9867   49.501   4.2732   68.891   2.8935   70.088   3.0485 -1.196510 4.203015 
1 1 1    3    5   72 o  128.033   1.5616  164.670   3.9975  165.019   5.5876  164.304   5.7214  128.180   2.1796  127.887   2.2369 0.2929611 3.123194 
1 1 1    3    5   73 o   73.099   2.1744   53.936   3.1780   52.906   4.4281   55.030   4.5637   72.384   3.0587   73.815   3.0913 -1.430450 4.348794 
1 1 1    3    5   74 o   21.540   5.1479   3.8174   3.0106   8.0150   4.2120  -0.5668   4.3046   27.029   7.5208   16.050   7.0316 10.97909 10.29589 
1 1 1    3    5   75 o   27.940   5.2375   8.5522   3.0800   11.593   4.3978   5.6253   4.3148   32.561   6.9568   23.319   7.8311 9.241760 10.47494 
1 1 1    3    5   76 o   21.396   5.6017   4.1587   3.1961   4.6889   4.4771   3.6077   4.5640   22.049   7.9348   20.743   7.9091 1.306564 11.20331 
1 1 1    3    5   77 o  100.142   1.8949  101.204   3.7928  101.724   5.4685  100.721   5.2649  100.375   2.7240   99.909   2.6349 0.4653778 3.789844 
1 1 1    3    5   78 o   70.079   2.3843   49.945   3.3383   52.647   4.7316   47.266   4.7107   71.996   3.2860   68.161   3.4556 3.834480 4.768514 
1 1 1    3    5   79 o   41.237   3.8045   17.724   3.1364   17.490   4.4817   17.950   4.3908   40.941   5.4734   41.534   5.2858 -0.5933418 7.609006 
1 1 1    3    5   80 o   68.895   2.4179   48.188   3.3275   51.677   4.7864   44.924   4.6292   71.327   3.3553   66.464   3.4825 4.863457 4.835852 
1 1 1    3    5   81 o   59.274   2.7449   35.941   3.2540   36.023   4.6034   35.858   4.6004   59.343   3.8786   59.205   3.8852 0.1381187 5.489817 
1 1 1    3    5   82 o   29.413   5.4491   9.7653   3.2791   7.7490   4.5110   12.024   4.7749   26.202   7.9310   32.624   7.4746 -6.422091 10.89817 
1 1 1    3    5   83 o   84.860   2.2773   73.119   3.8585   71.756   5.2847   74.675   5.6466   84.046   3.1439   85.673   3.2954 -1.626266 4.554586 
1 1 1    3    5   84 o   17.091   5.4373  -2.6063   3.8883  -5.3301   5.0280   1.4466   6.1332   13.949   6.6322   20.232   8.6181 -6.282505 10.87463 
1 1 1    3    5   85 o   52.662   5.8943   32.553   5.2904   34.274   6.2918   28.400   9.7739   57.048   5.5145   48.276   10.419 8.771599 11.78866 
1 1 1    3    5   86 o   85.151   5.5136   76.551   9.3898   76.551   9.3898  ?   ?    85.151   5.5136  ?   ?       ?      ? 
1 1 1    3    5   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    5   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6    0 o  155.698   1.8207  241.859   5.6485  233.262   7.6394  252.226   8.3894  152.657   2.5036  158.738   2.6442 -0.000000 0.000000 
1 1 1    3    6    1 f  331.350   2.5758  1098.45   17.069  1107.18   24.327  1089.97   23.954  332.647   3.6567  330.053   3.6288 2.594025 5.151618 
1 1 1    3    6    2 o  285.347   2.2211  814.573   12.676  814.024   17.916  815.123   17.937  285.251   3.1403  285.443   3.1420 -0.1924744 4.442255 
1 1 1    3    6    3 o  274.331   2.1357  752.849   11.718  750.258   16.517  755.474   16.626  273.856   3.0156  274.806   3.0251 -0.9500427 4.271374 
1 1 1    3    6    4 o  517.353   3.9941  2679.92   41.326  2667.69   58.171  2692.39   58.719  516.163   5.6349  518.544   5.6619 -2.381042 7.988113 
1 1 1    3    6    5 o  333.337   2.5794  1111.68   17.196  1116.76   24.425  1106.69   24.213  334.091   3.6554  332.583   3.6402 1.508179 5.158779 
1 1 1    3    6    6 o  224.141   1.7596  502.493   7.8877  500.446   11.108  504.575   11.202  223.681   2.4831  224.601   2.4938 -0.9205780 3.519163 
1 1 1    3    6    7 o  210.316   1.6595  442.411   6.9805  441.355   9.8544  443.475   9.8896  210.064   2.3456  210.568   2.3483 -0.5038605 3.319090 
1 1 1    3    6    8 o   72.237   1.4034   51.984   2.0235   56.364   2.9667   48.174   2.7671   75.071   1.9759   69.403   1.9935 5.668190 2.806812 
1 1 1    3    6    9 o  220.561   1.7381  485.974   7.6597  473.908   10.555  499.397   11.133  217.673   2.4245  223.449   2.4911 -5.775787 3.476229 
1 1 1    3    6   10 o  333.687   2.5796  1113.60   17.212  1128.81   24.659  1099.15   24.036  335.908   3.6706  331.466   3.6256 4.441437 5.159295 
1 1 1    3    6   11 o  285.817   2.2197  817.144   12.688  814.523   17.884  819.800   18.004  285.356   3.1337  286.279   3.1446 -0.9226379 4.439416 
1 1 1    3    6   12 o  308.295   2.3895  950.782   14.733  950.679   20.826  950.886   20.847  308.279   3.3778  308.312   3.3808 -0.3356934E-01 4.779014 
1 1 1    3    6   13 o  315.324   2.4441  994.395   15.411  1006.81   22.053  982.546   21.544  317.246   3.4757  313.401   3.4371 3.845154 4.888146 
1 1 1    3    6   14 o  176.375   1.4510  311.126   5.1181  311.842   7.2072  310.399   7.2693  176.579   2.0408  176.170   2.0632 0.4093018 2.901970 
1 1 1    3    6   15 o  235.031   1.8526  552.469   8.7075  549.139   12.225  555.897   12.405  234.313   2.6087  235.750   2.6311 -1.437042 3.705108 
1 1 1    3    6   16 o  169.264   1.4202  286.543   4.8076  287.069   6.7653  286.007   6.8330  169.421   1.9966  169.107   2.0203 0.3139191 2.840449 
1 1 1    3    6   17 f  256.031   2.0100  655.683   10.292  654.536   14.512  656.844   14.599  255.806   2.8366  256.257   2.8485 -0.4504242 4.020026 
1 1 1    3    6   18 o  369.162   3.3055  1362.21   24.383  1329.83   33.624  1398.11   35.410  364.545   4.6118  373.780   4.7367 -9.235046 6.610955 
1 1 1    3    6   19 o  296.353   2.3140  878.550   13.715  877.737   19.361  879.369   19.431  296.215   3.2681  296.490   3.2769 -0.2749023 4.628017 
1 1 1    3    6   20 o   72.446   1.6871   52.353   2.4313   51.201   3.2571   53.803   3.6537   71.549   2.2761   73.343   2.4908 -1.794380 3.374184 
1 1 1    3    6   21 o  291.264   2.2737  848.582   13.244  843.340   18.590  853.984   18.872  290.352   3.2013  292.177   3.2296 -1.825592 4.547380 
1 1 1    3    6   22 o  366.691   3.0674  1343.81   22.222  1334.44   29.185  1356.75   34.278  365.191   3.9958  368.192   4.6549 -3.001526 6.134736 
1 1 1    3    6   23 o  290.047   2.4480  841.779   14.055  842.379   18.598  840.980   21.462  290.177   3.2047  289.916   3.7014 0.2611389 4.895977 
1 1 1    3    6   24 o  452.966   3.6170  2046.28   31.558  2025.53   39.518  2082.80   52.429  449.875   4.3922  456.057   5.7481 -6.182770 7.234050 
1 1 1    3    6   25 o  177.626   1.7597  323.182   5.8658  339.163   7.2489  292.868   9.9838  184.149   1.9682  171.103   2.9175 13.04575 3.519317 
1 1 1    3    6   26 o  240.662   1.9896  577.113   9.2256  571.052   11.556  587.763   15.320  238.938   2.4182  242.387   3.1602 -3.449615 3.979220 
1 1 1    3    6   27 o   24.223   4.3021   6.1997   2.0840   6.9597   2.7596   5.1911   3.1793   25.866   5.4994   22.580   6.6173 3.285793 8.604195 
1 1 1    3    6   28 o  264.271   2.4364  696.360   11.066  694.061   12.720  703.517   22.443  263.414   2.4144  265.128   4.2325 -1.713318 4.872725 
1 1 1    3    6   29 f  330.974   2.9966  1091.02   17.040  1085.90   19.577  1107.03   34.612  329.456   2.9710  332.492   5.2050 -3.036072 5.993237 
1 1 1    3    6   30 o  127.822   1.6534  160.813   3.5067  158.793   3.9607  168.137   7.5433  126.005   1.5717  129.638   2.9094 -3.633553 3.306730 
1 1 1    3    6   31 o  176.652   1.8264  307.822   5.4542  304.117   6.2089  320.342   11.414  174.374   1.7803  178.930   3.1895 -4.556015 3.652758 
1 1 1    3    6   32 o  126.298   1.6384  159.536   4.1385  159.536   4.1385  ?   ?   126.298   1.6384  ?   ?       ?      ? 
1 1 1    3    6   33 o  235.417   2.2861  548.912   9.5547  542.410   11.149  566.894   18.541  232.855   2.3940  237.980   3.8954 -5.125839 4.572243 
1 1 1    3    6   34 o  253.244   2.3684  640.768   10.364  639.724   11.950  643.937   20.824  252.878   2.3628  253.609   4.1055 -0.7308350 4.736837 
1 1 1    3    6   35 o  345.296   3.1251  1195.56   18.709  1197.02   21.623  1191.22   37.317  345.848   3.1261  344.744   5.4122 1.103607 6.250159 
1 1 1    3    6   36 o  202.616   2.0155  412.194   7.0631  413.550   8.1572  408.130   14.119  203.322   2.0060  201.911   3.4964 1.411789 4.030997 
1 1 1    3    6   37 o  112.032   2.0265  125.567   4.5407  125.567   4.5407  ?   ?   112.032   2.0265  ?   ?       ?      ? 
1 1 1    3    6   38 o   50.844   2.9792   26.976   2.4921   27.854   2.8389   24.026   5.2027   52.754   2.6907   48.933   5.3162 3.820583 5.958314 
1 1 1    3    6   39 o   58.287   2.6246   34.179   2.5735   34.305   2.9350   33.758   5.3525   58.548   2.5065   58.026   4.6122 0.5223274 5.249228 
1 1 1    3    6   40 o  247.240   2.3188  613.282   9.9313  614.474   11.475  609.724   19.824  247.803   2.3154  246.678   4.0182 1.125305 4.637571 
1 1 1    3    6   41 o  262.824   2.4278  694.896   11.128  698.102   12.911  685.633   21.945  264.110   2.4443  261.537   4.1954 2.573120 4.855502 
1 1 1    3    6   42 o  143.081   1.6741  207.003   4.1725  209.239   4.8455  200.587   8.2064  144.621   1.6752  141.542   2.8989 3.079575 3.348180 
1 1 1    3    6   43 o   48.757   2.9431   23.817   2.4797   23.798   2.8600   23.876   4.9771   48.750   2.9333   48.764   5.1033 -0.1317596E-01 5.886230 
1 1 1    3    6   44 o  127.870   1.6593  166.623   3.6478  169.577   4.2164  157.834   7.2734  130.194   1.6193  125.546   2.8967 4.647835 3.318580 
1 1 1    3    6   45 o  214.001   2.0605  457.155   7.5997  455.741   8.7480  461.505   15.344  213.406   2.0496  214.597   3.5751 -1.191193 4.120977 
1 1 1    3    6   46 o  124.920   1.6427  153.701   3.4728  151.571   3.9537  160.896   7.2659  123.086   1.6060  126.754   2.8661 -3.667496 3.285452 
1 1 1    3    6   47 o  102.980   1.6799  105.607   2.9861  105.067   3.4380  107.267   6.0251  102.475   1.6775  103.486   2.9111 -1.011230 3.359802 
1 1 1    3    6   48 o  237.588   2.2478  560.520   9.1422  555.811   10.477  575.555   18.720  235.639   2.2230  239.537   3.9074 -3.898788 4.495544 
1 1 1    3    6   49 o  148.007   1.7317  217.728   4.6478  215.583   5.4994  223.089   8.6947  146.777   1.8734  149.236   2.9131 -2.459976 3.463470 
1 1 1    3    6   50 f   89.423   1.8319   80.610   2.7544   81.066   3.1422   79.094   5.7233   90.008   1.7455   88.838   3.2212 1.169815 3.663723 
1 1 1    3    6   51 f   76.801   1.9361   59.013   2.6027   58.936   3.0211   59.236   5.1262   76.736   1.9685   76.867   3.3345 -0.1311798 3.872162 
1 1 1    3    6   52 o  205.265   1.9935  420.436   7.0712  418.799   8.1487  425.426   14.228  204.553   1.9918  205.977   3.4539 -1.424240 3.987047 
1 1 1    3    6   53 o  182.621   1.8524  334.923   5.8626  335.796   6.7765  332.328   11.689  183.171   1.8498  182.071   3.2100 1.099930 3.704863 
1 1 1    3    6   54 o  236.059   2.2303  554.661   9.0558  550.898   10.405  566.409   18.387  234.568   2.2180  237.550   3.8701 -2.981689 4.460651 
1 1 1    3    6   55 o   31.768   4.3942   10.985   2.3466   11.574   2.7069   9.2026   4.7079   33.954   3.9861   29.582   7.8325 4.372158 8.788488 
1 1 1    3    6   56 o  141.988   1.6486  203.338   4.1331  204.996   4.8320  198.819   7.9785  143.123   1.6881  140.853   2.8322 2.269485 3.297115 
1 1 1    3    6   57 o  189.979   1.9039  360.257   6.2571  358.912   7.2150  364.339   12.568  189.358   1.9051  190.600   3.2969 -1.242172 3.807718 
1 1 1    3    6   58 o  147.925   1.6847  221.079   4.3985  223.276   5.1435  215.098   8.4853  149.361   1.7218  146.488   2.8963 2.873611 3.369435 
1 1 1    3    6   59 o  105.393   1.6838  108.944   3.0617  106.744   3.5119  115.911   6.2503  103.269   1.7004  107.517   2.9067 -4.247597 3.367505 
1 1 1    3    6   60 o  118.254   1.6479  140.239   3.4521  140.402   4.0363  139.794   6.6619  118.433   1.7040  118.076   2.8210 0.3577423 3.295754 
1 1 1    3    6   61 o   84.423   1.8390   71.030   2.7573   70.546   3.2224   72.355   5.3280   83.936   1.9195   84.911   3.1374 -0.9754257 3.678034 
1 1 1    3    6   62 o  135.145   1.6721  184.133   3.9557  185.322   4.6008  180.764   7.7461  136.058   1.6907  134.233   2.8853 1.825195 3.344208 
1 1 1    3    6   63 o   63.636   2.3281   39.762   2.5441   38.916   2.9112   42.494   5.2332   62.310   2.3361   64.963   4.0279 -2.652546 4.656276 
1 1 1    3    6   64 o   31.868   4.0054   10.811   2.3079   11.390   2.8195   9.6361   4.0176   33.607   4.1948   30.129   6.8247 3.478779 8.010774 
1 1 1    3    6   65 o  104.538   1.6210  109.330   3.3591  107.815   4.4492  111.339   5.1225  103.715   2.1449  105.361   2.4309 -1.646759 3.241938 
1 1 1    3    6   66 o   90.191   1.7325   81.030   3.0794   78.369   3.9961   84.919   4.8316   88.404   2.2602   91.979   2.6265 -3.575470 3.465064 
1 1 1    3    6   67 o   38.796   3.3042   15.325   2.5505   16.103   3.4935   14.438   3.7321   39.886   4.3793   37.705   4.9491 2.181343 6.608472 
1 1 1    3    6   68 o  111.950   1.5447  125.682   3.4580  128.064   4.9394  123.393   4.8429  112.989   2.1858  110.910   2.1833 2.079536 3.089369 
1 1 1    3    6   69 o   88.013   1.7385   77.832   3.0564   82.846   4.3480   72.933   4.2973   90.826   2.3936   85.199   2.5219 5.626854 3.476964 
1 1 1    3    6   70 f   42.634   3.2406   18.562   2.7535   19.686   3.8221   17.349   3.9702   44.019   4.3414   41.250   4.8124 2.769707 6.481289 
1 1 1    3    6   71 o   94.689   1.7442   90.086   3.3010   85.716   4.5966   94.740   4.7436   92.315   2.4896   97.063   2.4436 -4.748253 3.488464 
1 1 1    3    6   72 o   38.817   4.1726   16.171   3.0613   20.050   4.2720   12.078   4.3891   44.233   4.8290   33.402   6.8062 10.83128 8.345260 
1 1 1    3    6   73 o   62.614   2.5197   39.755   3.1526   42.085   4.5010   37.511   4.4170   64.431   3.4929   60.796   3.6326 3.635635 5.039468 
1 1 1    3    6   74 f   15.405   4.8866  -1.5612   3.1283  -1.4577   4.4135  -1.6657   4.4349   15.468   6.9217   15.342   6.8997 0.1251879 9.773225 
1 1 1    3    6   75 o   39.927   4.0994   16.634   3.2676   18.022   4.6899   15.324   4.5553   41.590   5.6382   38.264   5.9524 3.326534 8.198772 
1 1 1    3    6   76 o   61.238   2.8201   38.291   3.4531   37.440   4.8941   39.133   4.8728   60.545   4.0417   61.932   3.9340 -1.387890 5.640176 
1 1 1    3    6   77 o   40.314   4.0585   17.073   3.2569   15.212   4.5955   18.951   4.6166   38.000   6.0467   42.628   5.4149 -4.628838 8.116911 
1 1 1    3    6   78 f   42.417   3.8474   18.772   3.2616   19.255   4.5705   18.271   4.6558   43.014   5.3128   41.821   5.5663 1.192825 7.694788 
1 1 1    3    6   79 o   43.855   3.7335   19.995   3.2728   20.665   4.6160   19.318   4.6409   44.627   5.1718   43.083   5.3860 1.544498 7.467029 
1 1 1    3    6   80 o   23.366   5.5776   5.5966   3.2252   7.9823   4.5009   3.0789   4.6237   26.680   7.8909   20.051   7.8848 6.628971 11.15512 
1 1 1    3    6   81 o   17.495   5.2423   0.1594   3.3076  -2.5482   4.5796   3.1118   4.7821   14.804   6.7852   20.186   7.9931 -5.382448 10.48468 
1 1 1    3    6   82 o   26.207   5.7906   7.4878   3.5459   4.2807   5.0088   10.710   5.0206   21.813   8.2948   30.601   8.0822 -8.787552 11.58129 
1 1 1    3    6   83 o   43.265   4.7873   20.756   3.9306   22.633   5.1907   18.233   6.0181   46.353   5.5991   40.177   7.7667 6.175652 9.574501 
1 1 1    3    6   84 o   54.385   4.1559   29.784   4.3992   24.520   5.5067   39.070   7.3138   48.162   5.7168   60.608   6.0337 -12.44666 8.311879 
1 1 1    3    6   85 o   90.238   3.9895   86.396   6.2018   86.670   7.1745   85.587   12.336   91.819   3.9069   88.657   6.9570 3.161400 7.978964 
1 1 1    3    6   86 o   36.310   11.241   17.271   8.9935   17.271   8.9935  ?   ?    36.310   11.241  ?   ?       ?      ? 
1 1 1    3    6   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    6   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7    0 o  370.168   4.9941  1374.03   35.156  1376.90   43.514  1368.63   59.656  370.832   5.8704  369.504   8.0811 0.000000 0.000000 
1 1 1    3    7    1 o  197.070   2.0450  390.838   8.0016  364.085   11.797  413.630   10.889  190.783   3.0918  203.357   2.6773 -12.57448 4.089913 
1 1 1    3    7    2 o  306.763   2.6124  939.964   15.868  931.284   20.961  951.613   24.285  305.116   3.4349  308.410   3.9371 -3.294983 5.224846 
1 1 1    3    7    3 o  161.991   1.4511  260.658   4.6156  253.443   5.9457  271.601   7.3221  159.190   1.8675  164.791   2.2216 -5.600677 2.902270 
1 1 1    3    7    4 o  118.437   1.4001  141.001   3.0366  142.073   3.6337  138.520   5.5286  119.190   1.5243  117.685   2.3489 1.505615 2.800172 
1 1 1    3    7    5 o  633.919   5.0511  4038.86   62.405  4088.92   80.016  3961.13   99.704  639.065   6.2604  628.773   7.9285 10.29199 10.10212 
1 1 1    3    7    6 o  161.180   1.3825  258.364   4.2585  254.966   5.2756  264.720   7.2142  159.670   1.6520  162.690   2.2172 -3.019928 2.764969 
1 1 1    3    7    7 f  347.841   2.7854  1206.64   18.682  1196.07   23.434  1225.05   30.944  345.782   3.3886  349.901   4.4218 -4.119537 5.570889 
1 1 1    3    7    8 o  185.402   1.5565  339.382   5.4808  330.158   6.7206  357.699   9.4707  181.693   1.8494  189.111   2.5040 -7.418182 3.112955 
1 1 1    3    7    9 o  253.880   2.0592  639.681   10.009  627.692   12.410  661.987   16.928  250.514   2.4770  257.247   3.2902 -6.733444 4.118379 
1 1 1    3    7   10 o  161.830   1.3966  262.263   4.3586  263.214   5.4854  260.634   7.1788  162.232   1.6906  161.429   2.2235 0.8026276 2.793238 
1 1 1    3    7   11 o  333.889   2.6669  1119.24   17.335  1132.77   22.180  1098.01   27.786  336.508   3.2957  331.270   4.1938 5.238098 5.333807 
1 1 1    3    7   12 o  198.916   1.6495  396.839   6.3664  400.319   8.0955  391.200   10.307  200.067   2.0232  197.766   2.6058 2.300323 3.298992 
1 1 1    3    7   13 o  228.597   1.8671  523.088   8.2657  524.309   10.463  521.062   13.482  228.959   2.2849  228.236   2.9535 0.7229004 3.734125 
1 1 1    3    7   14 o  415.073   3.3058  1726.17   26.622  1732.69   33.806  1715.50   43.195  416.144   4.0618  414.002   5.2168 2.142090 6.611557 
1 1 1    3    7   15 o  132.888   1.3273  177.443   3.5048  185.313   4.7599  168.122   5.1798  136.123   1.7484  129.653   1.9976 6.469391 2.654640 
1 1 1    3    7   16 o  147.594   1.6190  219.172   4.4563  221.505   5.4163  214.283   7.8401  148.822   1.8197  146.366   2.6783 2.456085 3.237965 
1 1 1    3    7   17 o  566.338   5.0300  3224.56   49.587  3236.10   57.462  3190.93   98.138  568.594   5.0530  564.082   8.6990 4.512573 10.06006 
1 1 1    3    7   18 o  352.701   3.1589  1245.48   19.288  1245.98   22.270  1243.97   38.587  352.914   3.1552  352.488   5.4735 0.4255066 6.317781 
1 1 1    3    7   19 o  535.971   4.7730  2873.80   44.207  2869.52   50.974  2886.79   88.789  535.424   4.7602  536.518   8.2745 -1.093872 9.546054 
1 1 1    3    7   20 o  330.702   2.9631  1098.61   17.052  1102.93   19.758  1086.01   33.761  332.041   2.9752  329.362   5.1251 2.678955 5.926108 
1 1 1    3    7   21 o  194.376   1.8666  377.945   6.2276  377.956   7.1595  377.912   12.623  194.397   1.8415  194.356   3.2474 0.4064941E-01 3.733195 
1 1 1    3    7   22 o  392.557   3.5142  1539.54   23.804  1536.52   27.423  1548.74   47.939  391.884   3.4989  393.231   6.0955 -1.347076 7.028326 
1 1 1    3    7   23 o  423.232   3.7838  1792.16   27.698  1790.84   31.957  1796.13   55.532  423.052   3.7770  423.412   6.5577 -0.3594055 7.567614 
1 1 1    3    7   24 o  131.306   1.5880  173.234   3.5348  173.932   4.0449  170.977   7.2718  131.876   1.5336  130.735   2.7811 1.141159 3.175919 
1 1 1    3    7   25 o  159.636   1.8178  250.227   5.3080  243.624   6.2950  266.471   9.8738  156.069   2.0167  163.202   3.0250 -7.133667 3.635658 
1 1 1    3    7   26 o  555.472   4.9684  3075.88   47.388  3059.25   54.424  3127.99   96.361  552.753   4.9230  558.192   8.6316 -5.438538 9.936800 
1 1 1    3    7   27 o  376.977   3.3968  1414.14   21.956  1405.95   25.194  1439.98   44.767  374.844   3.3605  379.110   5.9042 -4.266113 6.793579 
1 1 1    3    7   28 o  134.820   1.7434  185.133   4.1795  189.230   4.9239  174.570   7.9055  137.548   1.7899  132.091   2.9925 5.457062 3.486893 
1 1 1    3    7   29 o  154.400   1.7209  239.689   4.5319  240.807   5.2009  236.160   9.2369  155.167   1.6759  153.633   3.0062 1.533264 3.441752 
1 1 1    3    7   30 o  117.207   1.8064  134.143   3.9147  129.121   4.6703  146.006   7.1784  113.616   2.0553  120.799   2.9712 -7.182594 3.612813 
1 1 1    3    7   31 o  312.192   2.8465  972.868   15.302  970.094   17.607  981.430   30.933  311.376   2.8274  313.009   4.9413 -1.632965 5.693031 
1 1 1    3    7   32 o  444.556   3.9940  1970.68   30.491  1960.73   35.023  2001.85   61.977  442.531   3.9571  446.582   6.9390 -4.051758 7.988039 
1 1 1    3    7   33 o  175.869   2.0182  309.410   7.0987  309.410   7.0987  ?   ?   175.869   2.0182  ?   ?       ?      ? 
1 1 1    3    7   34 o  214.223   2.0697  458.838   7.6398  458.372   8.7975  460.268   15.407  214.049   2.0550  214.395   3.5932 -0.3460236 4.139373 
1 1 1    3    7   35 o  109.017   1.7508  118.446   3.2143  118.033   3.6607  119.836   6.7166  108.625   1.6850  109.409   3.0695 -0.7840652 3.501566 
1 1 1    3    7   36 o  320.318   2.9102  1031.56   16.206  1035.07   18.767  1021.26   32.137  321.557   2.9182  319.078   5.0360 2.479675 5.820393 
1 1 1    3    7   37 o  152.073   1.7353  233.227   4.5764  235.066   5.2985  227.827   9.0802  153.290   1.7283  150.856   3.0096 2.434677 3.470507 
1 1 1    3    7   38 o  343.799   3.1175  1183.26   18.503  1181.61   21.327  1188.27   37.209  343.532   3.1040  344.065   5.4073 -0.5323792 6.234907 
1 1 1    3    7   39 f   65.767   2.3629   42.144   2.7208   40.947   3.1385   45.763   5.4586   63.963   2.4534   67.571   4.0391 -3.608120 4.725830 
1 1 1    3    7   40 o  209.051   2.0284  437.007   7.3229  436.457   8.4415  438.680   14.721  208.851   2.0209  209.252   3.5175 -0.4007111 4.056746 
1 1 1    3    7   41 o  172.470   1.8013  300.121   5.3848  302.526   6.2331  293.046   10.692  173.888   1.7923  171.053   3.1252 2.835480 3.602672 
1 1 1    3    7   42 o   52.737   2.8613   29.120   2.5218   30.229   2.8953   25.636   5.1334   54.949   2.6345   50.525   5.0801 4.424175 5.722561 
1 1 1    3    7   43 o  168.377   1.7885  281.768   5.1387  279.914   5.8822  287.743   10.559  167.263   1.7584  169.491   3.1150 -2.228607 3.577057 
1 1 1    3    7   44 o   47.946   2.8516   21.433   2.4394   19.685   2.8154   26.693   4.8855   44.329   3.1756   51.564   4.7373 -7.234852 5.703243 
1 1 1    3    7   45 o  294.185   2.7016  862.057   13.628  856.609   15.638  879.259   27.787  292.477   2.6734  295.894   4.6955 -3.416504 5.403201 
1 1 1    3    7   46 o  221.127   2.1233  486.716   8.0568  483.764   9.2483  496.009   16.409  219.848   2.1033  222.406   3.6890 -2.558548 4.246527 
1 1 1    3    7   47 o  208.715   2.0092  438.099   7.3066  439.966   8.4724  432.680   14.434  209.669   2.0204  207.762   3.4736 1.907242 4.018497 
1 1 1    3    7   48 o   81.373   1.8646   65.880   2.5885   65.488   2.9633   67.141   5.3177   80.896   1.8315   81.849   3.2485 -0.9522247 3.729222 
1 1 1    3    7   49 o   76.915   2.0553   60.490   2.9720   63.067   3.6720   55.596   5.0606   79.366   2.3133   74.464   3.3980 4.901886 4.110665 
1 1 1    3    7   50 o  130.150   1.5874  170.146   3.6649  170.807   4.2913  168.366   7.0449  130.653   1.6423  129.646   2.7170 1.006363 3.174731 
1 1 1    3    7   51 o  114.942   1.6154  135.212   3.2865  138.767   3.8661  125.951   6.2403  117.761   1.6415  112.124   2.7828 5.637497 3.230861 
1 1 1    3    7   52 o  135.732   1.6400  182.275   3.8255  180.213   4.3887  188.798   7.8060  134.199   1.6352  137.265   2.8434 -3.066620 3.280041 
1 1 1    3    7   53 o  152.563   1.7076  232.924   5.2104  232.924   5.2104  ?   ?   152.563   1.7076  ?   ?       ?      ? 
1 1 1    3    7   54 o   83.457   1.8391   70.607   2.7080   71.569   3.1692   68.003   5.2131   84.559   1.8739   82.355   3.1650 2.204224 3.678143 
1 1 1    3    7   55 o   88.079   1.8365   79.503   2.8397   81.554   3.3249   73.974   5.4593   90.266   1.8417   85.892   3.1780 4.374466 3.673069 
1 1 1    3    7   56 o  185.926   1.8481  344.250   6.0001  342.077   6.9472  350.629   11.904  184.863   1.8790  186.990   3.1830 -2.126404 3.696207 
1 1 1    3    7   57 o  204.632   1.9847  420.802   7.0954  421.903   8.2362  417.633   13.974  205.274   2.0061  203.989   3.4251 1.285370 3.969362 
1 1 1    3    7   58 o   18.250   4.7385   2.6498   2.4137   4.3887   2.7844  -2.6066   4.8411   20.716   6.2231   15.784   7.1475 4.931524 9.477024 
1 1 1    3    7   59 o   42.519   3.4807   20.000   2.4750   21.858   2.8924   14.920   4.7830   46.673   3.0986   38.365   6.2337 8.308586 6.961303 
1 1 1    3    7   60 o  133.148   1.6150  177.510   3.8161  177.368   4.4642  177.897   7.3536  133.109   1.6769  133.187   2.7606 -0.7810974E-01 3.230019 
1 1 1    3    7   61 o   34.736   4.2274   14.323   2.4214   16.517   2.8679   8.8778   4.5186   40.537   3.5374   28.934   7.6793 11.60377 8.454828 
1 1 1    3    7   62 o  116.612   1.6256  135.218   3.3433  134.010   3.8897  138.633   6.5414  115.688   1.6811  117.535   2.7828 -1.846687 3.251121 
1 1 1    3    7   63 o   71.058   2.1953   52.922   2.6833   55.255   3.1262   46.394   5.2295   74.252   2.1051   67.863   3.8529 6.389023 4.390531 
1 1 1    3    7   64 o   26.189   4.9610   7.5243   2.4650   8.0761   2.8437   5.8565   4.9437   27.776   5.3088   24.602   8.3824 3.173897 9.922050 
1 1 1    3    7   65 o  118.305   1.5519  141.288   3.5913  145.034   4.6535  135.771   5.6472  120.295   1.9342  116.316   2.4275 3.979523 3.103880 
1 1 1    3    7   66 o   93.503   1.7460   87.305   3.2436   83.977   4.3112   91.646   4.9238   91.477   2.3565   95.529   2.5771 -4.052109 3.492055 
1 1 1    3    7   67 o   52.386   2.7800   27.714   2.9028   27.487   3.9387   27.984   4.2947   52.172   3.7747   52.599   4.0824 -0.4270058 5.560095 
1 1 1    3    7   68 o  121.957   1.5476  149.272   3.7744  151.574   5.3819  147.043   5.2947  122.882   2.1898  121.032   2.1873 1.850090 3.095125 
1 1 1    3    7   69 o   68.979   2.1438   47.989   2.9560   48.878   4.1407   47.064   4.2212   69.642   2.9729   68.316   3.0895 1.325851 4.287534 
1 1 1    3    7   70 o  115.072   1.6369  133.114   3.7670  130.983   5.3124  135.270   5.3423  114.143   2.3271  116.002   2.3027 -1.859291 3.273782 
1 1 1    3    7   71 o   45.702   3.3381   21.387   3.0500   22.207   4.3569   20.598   4.2712   46.571   4.6777   44.832   4.7635 1.738731 6.676210 
1 1 1    3    7   72 o   24.389   5.3593   6.0148   3.0512   3.1209   4.1895   9.2837   4.4527   19.787   7.5680   28.991   7.5904 -9.204678 10.71866 
1 1 1    3    7   73 o   38.062   4.4257   15.437   3.2684   13.305   4.5956   17.619   4.6494   34.962   6.8154   41.161   5.6478 -6.198826 8.851434 
1 1 1    3    7   74 o   76.367   2.3461   59.213   3.5790   57.807   5.1498   60.527   4.9777   75.458   3.4123   77.276   3.2207 -1.818123 4.692211 
1 1 1    3    7   75 o   46.518   3.5567   22.364   3.3011   24.494   4.7369   20.353   4.6027   48.720   4.8614   44.315   5.1932 4.404987 7.113497 
1 1 1    3    7   76 o   37.523   4.3567   15.002   3.1757   12.781   4.3628   17.505   4.6316   34.170   6.6202   40.876   5.6655 -6.705570 8.713455 
1 1 1    3    7   77 o  114.979   1.7906  133.309   4.1106  134.798   6.0043  131.996   5.6395  115.556   2.5980  114.402   2.4648 1.153458 3.581158 
1 1 1    3    7   78 o   31.305   5.3688   11.059   3.3889   14.037   4.7882   8.0689   4.7972   35.738   6.9469   26.873   8.1876 8.865276 10.73763 
1 1 1    3    7   79 o   82.251   2.1874   68.786   3.5907   64.600   5.1251   72.822   5.0323   79.741   3.2136   84.762   2.9685 -5.020241 4.374816 
1 1 1    3    7   80 o   35.587   5.0526   14.149   3.5180   11.805   5.0859   16.299   4.8716   32.076   7.9563   39.098   6.2300 -7.021584 10.10522 
1 1 1    3    7   81 o   20.973   5.8737   3.3704   3.6555   3.1034   5.3452   3.6049   5.0104   20.895   8.3877   21.052   8.2247 -0.1569538 11.74731 
1 1 1    3    7   82 o   18.228   5.6112   0.0819   3.8669   1.3891   5.2762  -1.4349   5.6836   19.048   8.0484   17.408   7.8208 1.639919 11.22235 
1 1 1    3    7   83 o   22.054   6.2655   3.6033   4.2744   5.1811   6.0493   2.0301   6.0407   23.547   9.0705   20.561   8.6459 2.985462 12.53096 
1 1 1    3    7   84 o   22.769   6.6742   2.2684   5.0369  -1.1618   6.5186   7.3512   7.9349   18.745   8.3995   26.794   10.374 -8.048904 13.34844 
1 1 1    3    7   85 o   24.233   9.7457   5.4483   7.2348   5.4483   7.2348  ?   ?    24.233   9.7457  ?   ?       ?      ? 
1 1 1    3    7   86 o   78.373   8.0061   70.689   12.549   70.689   12.549  ?   ?    78.373   8.0061  ?   ?       ?      ? 
1 1 1    3    7   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    7   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3    8    0 o  286.708   4.4788  823.759   25.654  820.108   36.188  827.448   36.374  286.069   6.3319  287.347   6.3362 0.000000 0.000000 
1 1 1    3    8    1 o  221.602   2.4954  491.278   11.059  489.602   15.609  492.967   15.672  221.223   3.5279  221.982   3.5301 -0.7588959 4.990723 
1 1 1    3    8    2 o  484.595   5.2819  2352.73   51.190  2343.92   72.115  2361.67   72.676  483.683   7.4548  485.508   7.4845 -1.824738 10.56372 
1 1 1    3    8    3 o  276.697   2.6905  767.435   14.305  771.233   17.922  760.771   23.744  277.661   3.2274  275.733   4.3056 1.928131 5.380924 
1 1 1    3    8    4 o   78.316   1.4712   59.562   1.8453   58.419   2.0543   64.340   4.1986   76.430   1.3439   80.202   2.6175 -3.772751 2.942371 
1 1 1    3    8    5 o  334.050   2.9949  1122.88   17.637  1129.99   20.590  1103.28   34.179  336.098   3.0631  332.002   5.1474 4.096527 5.989818 
1 1 1    3    8    6 o  175.067   1.6771  307.990   5.0298  309.355   5.7836  303.752   10.189  175.876   1.6442  174.258   2.9235 1.618301 3.354166 
1 1 1    3    8    7 o  305.235   2.7414  933.222   14.525  934.264   16.796  930.131   28.927  305.615   2.7479  304.854   4.7445 0.7604675 5.482773 
1 1 1    3    8    8 f  620.638   5.5224  3865.37   59.596  3870.09   68.983  3851.49  118.337  621.739   5.5476  619.537   9.5504 2.201660 11.04474 
1 1 1    3    8    9 o  100.323   1.4610  104.261   2.5555  108.336   2.9920   93.275   4.9134  104.080   1.4374   96.567   2.5440 7.513672 2.922020 
1 1 1    3    8   10 o  150.575   1.5274  227.971   3.8915  229.032   4.4499  224.520   8.0234  151.331   1.4702  149.818   2.6777 1.513306 3.054806 
1 1 1    3    8   11 o  292.099   2.6406  848.500   13.211  843.672   15.152  863.808   26.981  290.419   2.6086  293.778   4.5921 -3.358429 5.281289 
1 1 1    3    8   12 o  329.972   2.9595  1089.52   16.891  1089.43   19.491  1089.81   33.849  330.004   2.9532  329.939   5.1296 0.6503296E-01 5.918974 
1 1 1    3    8   13 o  586.324   5.2183  3445.97   53.007  3446.20   61.224  3445.26  105.925  586.703   5.2176  585.944   9.0388 0.7589111 10.43664 
1 1 1    3    8   14 o   96.109   1.5905   97.987   2.7149  105.894   3.2521   79.804   4.9317  102.899   1.5802   89.319   2.7607 13.58057 3.180977 
1 1 1    3    8   15 o  326.959   2.9294  1075.47   16.688  1081.41   19.355  1058.25   32.941  328.788   2.9435  325.130   5.0658 3.657837 5.858848 
1 1 1    3    8   16 o  495.193   4.4150  2451.10   37.744  2446.11   43.494  2466.34   75.952  494.379   4.3989  496.006   7.6564 -1.627441 8.830066 
1 1 1    3    8   17 o  334.146   3.0017  1118.52   17.365  1119.64   20.054  1115.17   34.721  334.545   2.9971  333.747   5.2016 0.7978210 6.003325 
1 1 1    3    8   18 o  279.481   2.5409  781.960   12.267  782.369   14.149  780.720   24.620  279.669   2.5296  279.293   4.4075 0.3760681 5.081832 
1 1 1    3    8   19 o   51.903   2.6002   27.654   2.0244   28.025   2.2289   25.909   4.8383   52.933   2.1054   50.873   4.7552 2.059471 5.200472 
1 1 1    3    8   20 o  185.306   1.8199  343.592   5.7670  343.681   6.6189  343.309   11.751  185.372   1.7853  185.240   3.1718 0.1322327 3.639768 
1 1 1    3    8   21 o  304.005   2.7547  929.944   14.570  935.169   16.887  914.726   28.820  305.745   2.7616  302.265   4.7673 3.479553 5.509405 
1 1 1    3    8   22 o  396.417   3.5502  1574.41   24.373  1575.22   28.148  1571.99   48.725  396.756   3.5473  396.079   6.1509 0.6768494 7.100437 
1 1 1    3    8   23 o  268.470   2.5309  720.692   12.224  719.941   14.419  722.610   23.049  268.263   2.6875  268.677   4.2893 -0.4134216 5.061731 
1 1 1    3    8   24 o  264.709   2.4405  701.770   11.148  702.342   12.853  700.034   22.403  264.973   2.4253  264.445   4.2359 0.5275574 4.881069 
1 1 1    3    8   25 o  266.432   2.4575  711.018   11.300  711.645   13.028  709.113   22.704  266.719   2.4423  266.145   4.2654 0.5735779 4.915088 
1 1 1    3    8   26 o   72.229   2.1013   49.175   2.5157   46.988   2.8205   57.690   5.5641   68.538   2.0576   75.921   3.6644 -7.382599 4.202552 
1 1 1    3    8   27 o  120.702   1.6585  143.919   3.3427  142.457   3.7873  149.071   7.1106  119.345   1.5867  122.058   2.9128 -2.713577 3.316916 
1 1 1    3    8   28 o  211.314   2.0486  443.959   7.3815  441.371   8.4481  452.308   15.177  210.056   2.0109  212.572   3.5698 -2.515808 4.097198 
1 1 1    3    8   29 o  177.922   1.8448  313.129   5.5343  310.079   6.2966  323.486   11.604  176.067   1.7881  179.778   3.2273 -3.710999 3.689525 
1 1 1    3    8   30 o  236.201   2.2423  553.332   9.0060  548.797   10.289  568.195   18.627  234.210   2.1964  238.192   3.9100 -3.982452 4.484683 
1 1 1    3    8   31 o  122.306   1.7217  145.889   3.6884  142.012   4.2571  157.562   7.3864  119.148   1.7865  125.464   2.9436 -6.315826 3.443349 
1 1 1    3    8   32 o  164.648   1.7654  271.237   4.9638  271.184   5.6929  271.404   10.138  164.647   1.7288  164.649   3.0786 -0.2288818E-02 3.530780 
1 1 1    3    8   33 o   79.787   1.9994   66.368   2.6754   68.772   3.0740   58.861   5.4327   82.911   1.8538   76.662   3.5433 6.249084 3.998889 
1 1 1    3    8   34 o  117.064   1.6759  136.365   3.3271  135.688   3.7994  138.589   6.8905  116.466   1.6311  117.662   2.9281 -1.195625 3.351745 
1 1 1    3    8   35 o   80.270   1.9953   63.945   2.6435   63.523   2.9840   65.483   5.6988   79.683   1.8724   80.856   3.5240 -1.172745 3.990568 
1 1 1    3    8   36 o  321.705   2.9233  1040.54   16.336  1043.74   18.908  1031.11   32.442  322.876   2.9280  320.534   5.0605 2.341919 5.846570 
1 1 1    3    8   37 o  138.821   1.7321  191.135   4.2551  189.165   4.9578  196.645   8.2907  137.504   1.8028  140.138   2.9581 -2.634109 3.464132 
1 1 1    3    8   38 o  115.013   1.8528  132.379   4.1066  132.256   5.1574  132.594   6.7880  114.957   2.2432  115.070   2.9495 -0.1134109 3.705619 
1 1 1    3    8   39 o  193.505   1.9228  375.713   6.4460  376.538   7.4487  373.252   12.863  193.987   1.9199  193.022   3.3321 0.9655609 3.845636 
1 1 1    3    8   40 o   70.430   2.2031   47.492   2.8217   44.683   3.3103   54.956   5.3964   66.811   2.4774   74.050   3.6437 -7.238831 4.406166 
1 1 1    3    8   41 o  138.655   1.6558  192.936   3.9726  193.437   4.5882  191.435   7.9397  139.049   1.6498  138.261   2.8713 0.7874603 3.311515 
1 1 1    3    8   42 o  156.248   1.7257  245.807   4.6557  247.200   5.3756  241.625   9.3129  157.183   1.7100  155.313   2.9981 1.870316 3.451481 
1 1 1    3    8   43 o   98.094   1.7152   96.510   2.9159   96.683   3.3698   95.994   5.8175   98.298   1.7141   97.890   2.9714 0.4087753 3.430386 
1 1 1    3    8   44 o  133.498   1.7560  177.619   4.4154  176.030   5.3903  180.860   7.6979  132.622   2.0322  134.374   2.8643 -1.752625 3.512022 
1 1 1    3    8   45 o  137.805   1.6616  190.419   3.9455  190.717   4.5464  189.509   7.9411  138.063   1.6465  137.548   2.8867 0.5154572 3.323216 
1 1 1    3    8   46 o  254.142   2.3696  644.845   10.389  642.290   11.963  652.686   20.955  253.279   2.3615  255.005   4.1088 -1.725754 4.739111 
1 1 1    3    8   47 o  174.802   1.8566  304.437   5.8544  302.349   6.9082  309.760   11.029  173.803   1.9873  175.801   3.1366 -1.998413 3.713229 
1 1 1    3    8   48 o  194.413   1.9291  377.756   6.4941  376.904   7.4943  380.326   13.012  194.057   1.9310  194.769   3.3403 -0.7119141 3.858231 
1 1 1    3    8   49 o  174.072   1.8049  302.691   5.4475  301.883   6.2899  305.114   10.896  173.678   1.8108  174.467   3.1228 -0.7885590 3.609824 
1 1 1    3    8   50 o   96.172   1.7812   93.817   3.0011   95.124   3.4987   90.180   5.8383   97.492   1.7943   94.851   3.0776 2.640938 3.562476 
1 1 1    3    8   51 o  169.536   1.7671  287.989   5.2084  288.108   6.0268  287.638   10.352  169.671   1.7760  169.402   3.0555 0.2689514 3.534203 
1 1 1    3    8   52 o  169.430   1.7735  288.526   5.2697  289.597   6.1308  285.496   10.311  170.102   1.8021  168.757   3.0551 1.344727 3.546995 
1 1 1    3    8   53 o  222.105   2.1191  492.029   8.1177  489.646   9.3440  499.364   16.392  221.148   2.1126  223.062   3.6742 -1.914978 4.238290 
1 1 1    3    8   54 o   33.680   3.7825   10.219   2.3609   8.4464   2.7738   14.878   4.4973   28.971   4.7873   38.389   5.8575 -9.418522 7.564953 
1 1 1    3    8   55 o   44.488   3.1883   19.926   2.4746   19.934   2.8694   19.900   4.8882   44.576   3.2186   44.400   5.5047 0.1757393 6.376616 
1 1 1    3    8   56 o   69.028   2.1483   48.566   2.6080   49.448   3.0506   46.169   5.0273   70.264   2.1708   67.792   3.7079 2.472038 4.296566 
1 1 1    3    8   57 o  171.723   1.7737  294.625   5.3311  293.653   6.1850  297.435   10.515  171.265   1.8057  172.180   3.0534 -0.9156647 3.547328 
1 1 1    3    8   58 o   27.645   4.5374   9.3031   2.4343   11.455   2.8646   3.7097   4.6182   33.732   4.2461   21.559   8.0201 12.17278 9.074780 
1 1 1    3    8   59 o   48.125   2.7503   21.829   2.3911   20.078   2.7827   26.773   4.6750   44.721   3.1112   51.529   4.5363 -6.808285 5.500679 
1 1 1    3    8   60 o   38.112   3.4828   13.111   2.4012   11.285   2.7758   18.542   4.7858   33.463   4.1476   42.760   5.5961 -9.296783 6.965555 
1 1 1    3    8   61 o   41.131   3.1487   16.647   2.4273   15.884   2.9264   18.330   4.3456   39.721   3.6836   42.541   5.1076 -2.819195 6.297391 
1 1 1    3    8   62 o  104.058   1.6706  107.888   3.1322  106.990   3.6921  110.195   5.9163  103.353   1.7862  104.763   2.8237 -1.410126 3.341170 
1 1 1    3    8   63 o   59.260   2.3961   35.849   2.5542   36.521   3.0291   34.194   4.7510   60.323   2.5107   58.197   4.0818 2.125843 4.792156 
1 1 1    3    8   64 o   22.191   5.2481   4.6906   2.6009   4.3670   3.1509   5.3829   4.6078   20.804   6.6857   23.577   8.0914 -2.772932 10.49616 
1 1 1    3    8   65 o   68.506   2.0445   48.481   2.6029   50.954   3.1910   43.566   4.4993   71.263   2.2389   65.749   3.4215 5.514076 4.088961 
1 1 1    3    8   66 o   46.107   3.1856   21.809   2.9061   24.197   3.9929   19.120   4.2378   48.881   4.0843   43.333   4.8898 5.548149 6.371149 
1 1 1    3    8   67 o   41.115   3.7454   17.149   3.0508   14.143   4.1223   20.788   4.5362   37.121   5.5525   45.108   5.0281 -7.987118 7.490804 
1 1 1    3    8   68 o   58.758   2.5605   34.920   3.0075   36.113   4.3351   33.812   4.1759   59.723   3.6294   57.792   3.6129 1.930859 5.121033 
1 1 1    3    8   69 o   17.771   5.1477   1.4391   2.9216   0.9895   4.0982   1.9037   4.1661   17.211   7.1725   18.331   7.3857 -1.120354 10.29535 
1 1 1    3    8   70 f   98.337   1.8178   97.425   3.5749   96.605   5.0627   98.240   5.0486   97.920   2.5851   98.753   2.5562 -0.8333359 3.635508 
1 1 1    3    8   71 o   38.174   4.4563   15.455   3.3316   16.221   4.7363   14.704   4.6872   39.434   6.0053   36.915   6.5855 2.519356 8.912525 
1 1 1    3    8   72 o   17.754   5.2536  -0.1594   3.3666   3.7918   4.8200  -3.9233   4.7043   21.244   8.1198   14.263   6.6686 6.981082 10.50722 
1 1 1    3    8   73 o   54.764   3.2965   31.123   3.5713   26.618   5.1352   35.344   4.9700   50.756   5.0587   58.772   4.2282 -8.016121 6.593057 
1 1 1    3    8   74 o   53.020   3.3177   29.118   3.5024   27.137   5.0735   30.922   4.8409   51.197   4.9549   54.844   4.4133 -3.647629 6.635359 
1 1 1    3    8   75 o   69.461   2.6155   49.235   3.6308   48.730   5.2205   49.709   5.0531   69.087   3.7782   69.836   3.6178 -0.7497864 5.231027 
1 1 1    3    8   76 o   56.803   3.1311   33.150   3.5558   34.101   5.0225   32.194   5.0349   57.644   4.3564   55.962   4.4985 1.682308 6.262198 
1 1 1    3    8   77 o   92.424   2.0896   86.525   3.8614   87.366   5.5378   85.729   5.3870   92.850   2.9821   91.998   2.9278 0.8521423 4.179117 
1 1 1    3    8   78 o   35.341   5.0804   13.661   3.5294   18.334   5.2085   9.6941   4.7992   41.525   6.2716   29.156   7.9944 12.36889 10.16084 
1 1 1    3    8   79 o   65.343   2.9200   43.581   3.7964   50.243   5.6233   38.002   5.1463   69.944   4.0199   60.742   4.2362 9.202263 5.839942 
1 1 1    3    8   80 o   47.530   4.0476   23.789   3.8469   23.743   5.4900   23.835   5.3920   47.459   5.7839   47.602   5.6637 -0.1425018 8.095133 
1 1 1    3    8   81 o   26.626   6.5930   7.9364   4.3786   5.9092   6.9650   9.2611   5.6304   24.971   9.7092   28.280   8.9220 -3.308556 13.18606 
1 1 1    3    8   82 o   20.180   5.9401   0.9690   4.1840   5.5020   6.1717  -2.8860   5.6915   23.920   9.1750   16.439   7.5472 7.481024 11.88025 
1 1 1    3    8   83 o   37.890   6.1234   16.764   4.5462   14.682   6.2713   19.069   6.5999   35.212   8.8967   40.568   8.4163 -5.356178 12.24687 
1 1 1    3    8   84 o   47.535   7.4791   25.616   7.1316   14.584   8.6991   48.226   12.454   32.834   11.119   62.236   10.005 -29.40221 14.95821 
1 1 1    3    8   85 o   56.468   10.870   41.042   11.838   41.042   11.838  ?   ?    56.468   10.870  ?   ?       ?      ? 
1 1 1    3    8   86 o   36.137   15.304   24.316   19.151   24.316   19.151  ?   ?    36.137   15.304  ?   ?       ?      ? 
1 1 1    3    9    0 o  140.518   2.6330  197.540   7.3779  190.980   10.116  204.994   10.784  138.030   3.6703  143.005   3.7762 0.000000 0.000000 
1 1 1    3    9    1 o  371.564   4.0701  1382.53   30.246  1382.72   42.789  1382.35   42.759  371.588   5.7575  371.539   5.7544 0.4919434E-01 8.140126 
1 1 1    3    9    2 o  338.500   3.7186  1147.11   25.174  1141.40   35.421  1152.94   35.784  337.649   5.2453  339.350   5.2725 -1.700562 7.437207 
1 1 1    3    9    3 o  170.125   2.8949   0.0000   0.0000  ?   ?   289.527   9.8498  ?   ?   170.125   2.8949      ?      ? 
1 1 1    3    9    4 o  409.135   4.4738  1676.24   36.599  1699.60   52.470  1654.10   51.076  411.907   6.3691  406.364   6.2845 5.542511 8.947641 
1 1 1    3    9    5 o  260.279   2.5378  677.633   12.546  677.206   15.481  678.449   21.415  260.182   2.9750  260.376   4.1123 -0.1936340 5.075560 
1 1 1    3    9    6 o  358.918   3.4173  1293.02   23.304  1300.80   28.815  1278.29   39.621  360.542   3.9960  357.295   5.5446 3.247406 6.834560 
1 1 1    3    9    7 o  448.192   4.0014  2022.48   31.549  2034.65   36.787  1988.62   61.343  450.907   4.0792  445.477   6.8851 5.430145 8.002801 
1 1 1    3    9    8 f  411.570   3.6719  1703.24   26.435  1711.08   30.717  1680.84   51.902  413.525   3.7141  409.615   6.3355 3.910248 7.343869 
1 1 1    3    9    9 o  225.587   2.1519  503.103   8.5810  496.433   9.9846  521.952   16.784  222.782   2.2409  228.393   3.6744 -5.610168 4.303803 
1 1 1    3    9   10 o  396.255   3.5421  1573.48   24.359  1574.97   28.164  1569.08   48.528  396.742   3.5494  395.768   6.1309 0.9741516 7.084236 
1 1 1    3    9   11 o  345.992   3.1014  1200.78   18.630  1203.39   21.552  1193.05   37.060  346.819   3.1070  345.165   5.3685 1.654114 6.202766 
1 1 1    3    9   12 o   75.410   1.7776   56.192   2.1349   55.748   2.3787   58.032   4.8412   74.660   1.5930   76.160   3.1783 -1.499962 3.555202 
1 1 1    3    9   13 f  422.208   3.7654  1792.51   27.694  1800.16   32.108  1770.30   54.725  424.126   3.7852  420.290   6.5103 3.835999 7.530767 
1 1 1    3    9   14 o  308.858   2.9641  951.798   17.167  946.187   20.883  963.491   30.148  307.508   3.3956  310.208   4.8593 -2.700073 5.928114 
1 1 1    3    9   15 o  533.603   4.7425  2870.52   44.217  2887.96   51.375  2820.66   86.844  537.066   4.7829  530.139   8.1907 6.926697 9.484907 
1 1 1    3    9   16 o  102.884   1.6629  107.352   3.0515  109.193   3.5969  102.624   5.7642  104.487   1.7212  101.281   2.8457 3.205879 3.325707 
1 1 1    3    9   17 o  310.133   2.8040  963.585   15.042  964.490   17.362  960.862   30.118  310.494   2.7959  309.772   4.8613 0.7222290 5.607948 
1 1 1    3    9   18 o  349.836   3.1469  1226.30   19.058  1227.35   22.007  1223.17   38.113  350.235   3.1417  349.438   5.4535 0.7969971 6.293777 
1 1 1    3    9   19 o  276.459   2.6916  756.565   13.785  743.095   16.545  787.151   24.931  272.522   3.0355  280.395   4.4457 -7.873260 5.383168 
1 1 1    3    9   20 o  181.332   1.8184  331.349   5.6708  333.684   6.5372  324.251   11.399  182.652   1.7895  180.013   3.1662 2.638947 3.636888 
1 1 1    3    9   21 o  325.847   2.9568  1055.42   16.480  1048.45   18.886  1077.68   33.743  323.705   2.9172  327.989   5.1440 -4.284302 5.913553 
1 1 1    3    9   22 o   52.639   2.6292   26.416   2.2366   25.554   2.4904   30.009   5.0857   50.540   2.4638   54.738   4.6455 -4.198425 5.258379 
1 1 1    3    9   23 o  108.334   1.6820  117.928   2.9953  118.319   3.3840  116.513   6.4370  108.764   1.5557  107.904   2.9827 0.8598404 3.364050 
1 1 1    3    9   24 o  132.888   1.6541  175.646   3.6600  174.826   4.1476  178.531   7.7806  132.208   1.5686  133.568   2.9126 -1.359818 3.308113 
1 1 1    3    9   25 o  197.272   1.9921  387.495   6.9855  385.210   8.1689  393.714   13.475  196.228   2.0815  198.315   3.3973 -2.087494 3.984241 
1 1 1    3    9   26 f   63.506   2.3452   39.017   2.4346   38.066   2.7268   42.758   5.4055   61.681   2.2104   65.331   4.1370 -3.649315 4.690468 
1 1 1    3    9   27 o   42.131   3.4888   17.487   2.3751   17.273   2.6569   18.336   5.2992   41.536   3.1982   42.725   6.2015 -1.188919 6.977632 
1 1 1    3    9   28 o  258.675   2.4101  665.985   10.666  662.218   12.227  677.977   21.816  257.248   2.3764  260.102   4.1937 -2.854095 4.820233 
1 1 1    3    9   29 o   96.630   1.9031   94.510   3.3533   96.072   4.0098   90.876   6.1155   97.992   2.0460   95.269   3.2096 2.722786 3.806293 
1 1 1    3    9   30 o   76.599   2.1136   59.657   2.5674   60.262   2.8698   57.233   5.7468   77.612   1.8488   75.585   3.8015 2.026863 4.227237 
1 1 1    3    9   31 f  200.987   1.9770  407.397   6.8729  410.454   7.9463  398.318   13.693  202.546   1.9616  199.427   3.4332 3.119156 3.954057 
1 1 1    3    9   32 o  154.940   1.7220  239.656   4.5447  239.109   5.2036  241.415   9.3313  154.601   1.6829  155.279   3.0047 -0.6775055 3.443899 
1 1 1    3    9   33 o   44.473   3.2570   18.982   2.4456   18.287   2.7675   21.460   5.2244   42.730   3.2384   46.216   5.6521 -3.486610 6.514097 
1 1 1    3    9   34 o  316.351   2.8718  1009.84   15.861  1016.77   18.424  990.007   31.173  318.661   2.8908  314.042   4.9632 4.618835 5.743681 
1 1 1    3    9   35 o   82.114   1.9921   67.093   2.7463   66.743   3.1224   68.291   5.7718   81.672   1.9116   82.557   3.4957 -0.8844528 3.984188 
1 1 1    3    9   36 o  441.543   3.9534  1977.15   30.637  1996.64   35.724  1922.95   59.574  446.247   4.0027  436.838   6.8188 9.408844 7.906811 
1 1 1    3    9   37 o   66.053   2.3153   44.104   2.5628   44.439   2.9210   42.986   5.3413   66.635   2.1918   65.471   4.0791 1.163940 4.630697 
1 1 1    3    9   38 o  107.076   1.7388  115.098   3.2026  115.410   3.6883  114.142   6.4564  107.401   1.7171  106.751   3.0241 0.6497421 3.477545 
1 1 1    3    9   39 o  329.655   2.9910  1096.34   17.199  1102.64   19.964  1078.22   33.869  331.775   3.0087  327.534   5.1703 4.241333 5.982004 
1 1 1    3    9   40 o  126.910   1.7198  164.053   3.9271  167.842   4.6619  154.794   7.2873  129.511   1.7998  124.309   2.9311 5.202736 3.439603 
1 1 1    3    9   41 o  141.463   1.6881  199.548   4.1171  198.779   4.7389  201.918   8.3140  140.949   1.6811  141.977   2.9279 -1.027405 3.376215 
1 1 1    3    9   42 o  109.335   1.7026  119.642   3.2034  119.605   3.6872  119.757   6.4693  109.333   1.6863  109.338   2.9584 -0.5203247E-02 3.405215 
1 1 1    3    9   43 o   28.408   4.9204   8.5662   2.5408   8.9881   2.9196   7.2493   5.1579   29.903   4.8818   26.913   8.5445 2.990124 9.840798 
1 1 1    3    9   44 o  137.835   1.6918  192.050   4.0761  194.013   4.7415  186.491   7.9785  139.242   1.7026  136.428   2.9241 2.814240 3.383639 
1 1 1    3    9   45 o  169.650   1.7912  289.221   5.2652  290.218   6.0866  286.257   10.495  170.296   1.7871  169.005   3.1048 1.291092 3.582413 
1 1 1    3    9   46 o   72.310   2.0566   53.035   2.6263   53.782   3.0756   51.023   5.0465   73.298   2.0980   71.323   3.5378 1.974594 4.113122 
1 1 1    3    9   47 o   35.988   4.1834   13.455   2.5240   13.614   2.9213   12.986   5.0128   36.825   3.9665   35.150   7.3669 1.674301 8.366812 
1 1 1    3    9   48 o   87.532   1.8833   75.668   2.8967   74.512   3.3580   79.028   5.7266   86.280   1.9460   88.783   3.2250 -2.503258 3.766648 
1 1 1    3    9   49 o  208.669   2.0238  438.225   7.3865  440.241   8.5834  432.471   14.502  209.706   2.0465  207.633   3.4922 2.073120 4.047674 
1 1 1    3    9   50 o   76.854   2.0318   57.581   2.7880   55.714   3.2494   62.788   5.4280   74.595   2.1781   79.114   3.4305 -4.519775 4.063529 
1 1 1    3    9   51 o   93.333   1.8620   84.895   3.3656   78.426   4.1940   96.596   5.6407   88.492   2.3697   98.175   2.8728 -9.683044 3.724053 
1 1 1    3    9   52 o  134.583   1.7052  182.872   4.2033  185.069   5.0369  177.833   7.6282  135.972   1.8522  133.195   2.8636 2.777298 3.410360 
1 1 1    3    9   53 o   70.838   2.1931   50.258   3.1072   50.258   3.1072  ?   ?    70.838   2.1931  ?   ?       ?      ? 
1 1 1    3    9   54 o  101.549   1.7213  101.414   3.0437   99.500   3.5085  107.236   6.1190   99.697   1.7596  103.401   2.9589 -3.703964 3.442542 
1 1 1    3    9   55 o  111.474   1.6486  124.435   3.2235  124.359   3.7465  124.653   6.3253  111.460   1.6806  111.487   2.8368 -0.2749634E-01 3.297276 
1 1 1    3    9   56 o   58.166   2.4003   33.863   2.5489   33.693   3.0346   34.271   4.6972   57.970   2.6174   58.362   4.0242 -0.3919563 4.800512 
1 1 1    3    9   57 o   40.466   3.6345   17.360   2.5664   18.332   3.0237   14.856   4.8537   42.705   3.5402   38.226   6.3486 4.478493 7.269000 
1 1 1    3    9   58 o  125.900   1.6416  157.410   3.6519  155.746   4.2515  162.093   7.1324  124.715   1.7045  127.086   2.8061 -2.370804 3.283254 
1 1 1    3    9   59 o  115.879   1.6141  133.545   3.3453  132.230   3.9233  137.047   6.4032  114.908   1.7072  116.849   2.7399 -1.941017 3.228259 
1 1 1    3    9   60 o  130.966   1.6520  171.834   3.8273  171.648   4.4691  172.344   7.4126  130.918   1.7068  131.014   2.8289 -0.9616089E-01 3.303944 
1 1 1    3    9   61 o   87.024   1.8143   74.082   2.8422   71.696   3.3300   80.482   5.4545   84.578   1.9686   89.469   3.0482 -4.891083 3.628643 
1 1 1    3    9   62 o   77.957   1.9881   59.279   2.7568   57.254   3.2049   65.039   5.4055   75.558   2.1208   80.356   3.3634 -4.798706 3.976269 
1 1 1    3    9   63 o   79.330   1.9280   62.848   2.8136   62.242   3.3650   64.256   5.1293   78.774   2.1359   79.886   3.2104 -1.111870 3.855972 
1 1 1    3    9   64 o   43.130   3.4092   18.989   2.6669   19.073   3.1704   18.788   4.9318   43.453   3.6481   42.808   5.7604 0.6451073 6.818438 
1 1 1    3    9   65 o   47.827   3.0413   20.620   2.6618   17.257   3.0971   30.127   5.2065   41.295   3.7500   54.359   4.7890 -13.06474 6.082543 
1 1 1    3    9   66 o   30.429   4.8890   9.6195   2.9284   6.6042   3.8251   13.889   4.5518   24.814   7.2539   36.043   6.5567 -11.22856 9.778041 
1 1 1    3    9   67 o   65.796   2.6037   42.865   3.3847   35.929   4.4214   52.685   5.2608   59.510   3.7148   72.081   3.6492 -12.57059 5.207342 
1 1 1    3    9   68 o   52.564   3.2464   28.290   3.3477   28.323   4.3370   28.240   5.2655   52.722   4.1131   52.406   5.0238 0.3160210 6.492786 
1 1 1    3    9   69 o   62.202   2.6464   39.313   3.2912   40.019   4.7242   38.648   4.5877   62.738   3.7651   61.666   3.7198 1.071926 5.292728 
1 1 1    3    9   70 o   68.861   2.5210   48.271   3.4626   47.164   5.0511   49.253   4.7560   68.068   3.7103   69.653   3.4141 -1.585121 5.042022 
1 1 1    3    9   71 o   42.915   3.9193   19.152   3.3632   19.606   4.7597   18.698   4.7528   43.442   5.4782   42.387   5.6064 1.055367 7.838585 
1 1 1    3    9   72 o   49.869   3.5493   25.851   3.5242   23.961   5.0907   27.590   4.8838   48.014   5.3013   51.725   4.7209 -3.710712 7.098624 
1 1 1    3    9   73 o   57.683   3.1063   34.267   3.5770   33.464   5.1792   34.999   4.9461   56.980   4.5448   58.386   4.2357 -1.406288 6.212568 
1 1 1    3    9   74 o   32.444   5.4615   11.831   3.5392   8.9733   4.9769   14.754   5.0339   28.261   8.2785   36.628   7.1259 -8.366924 10.92302 
1 1 1    3    9   75 o  114.229   1.9200  131.885   4.3773  132.094   6.4016  131.701   5.9990  114.275   2.8010  114.183   2.6269 0.9169769E-01 3.840056 
1 1 1    3    9   76 o   25.250   5.9212   6.8413   3.6432   3.9740   5.3049   9.4008   5.0121   21.781   8.4726   28.719   8.2741 -6.937710 11.84248 
1 1 1    3    9   77 o   49.409   3.9694   25.631   3.9047   29.193   5.6953   22.472   5.3638   52.731   5.4004   46.088   5.8191 6.642754 7.938887 
1 1 1    3    9   78 o   55.773   3.5500   32.416   3.9489   30.915   5.7069   33.795   5.4697   54.435   5.2420   57.111   4.7887 -2.676239 7.099973 
1 1 1    3    9   79 o   20.280   5.7983   1.4125   4.0322   6.2140   5.5672  -3.8857   5.8480   24.419   8.8421   16.141   7.5032 8.277609 11.59662 
1 1 1    3    9   80 o   23.817   6.3910   5.4839   4.2046   6.2923   5.8983   4.6488   5.9951   24.672   9.0848   22.961   8.9914 1.710815 12.78198 
1 1 1    3    9   81 o   19.785   6.0497   0.8781   4.3910   0.9865   6.1338   0.7643   6.2887   19.772   8.5253   19.799   8.5857 -0.2708626E-01 12.09937 
1 1 1    3    9   82 f   65.917   3.6092   45.870   4.7376   46.205   6.4296   45.473   7.0077   66.351   4.8452   65.484   5.3507 0.8663483 7.218402 
1 1 1    3    9   83 o   25.903   7.7894   5.7874   6.9407   6.7728   11.033   5.1421   8.9286   26.988   11.529   24.817   10.477 2.170881 15.57874 
1 1 1    3    9   84 o   27.245   8.7754   3.8741   10.543   6.0404   15.341   1.9352   14.514   28.236   12.758   26.253   12.052 1.983566 17.55073 
1 1 1    3    9   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   10    0 o  139.105   2.7688  191.981   7.6396  176.700   10.123  212.200   11.644  132.737   3.8201  145.473   4.0090 0.000000 0.000000 
1 1 1    3   10    1 o  169.499   2.1114  287.410   7.1570  290.218   10.192  284.679   10.052  170.315   2.9922  168.682   2.9797 1.632782 4.222729 
1 1 1    3   10    2 o  221.569   2.5454  491.184   11.278  486.050   15.771  496.555   16.132  220.386   3.5781  222.753   3.6212 -2.366928 5.090740 
1 1 1    3   10    3 o  124.728   1.9121  155.630   4.7697  154.810   6.7241  156.460   6.7668  124.397   2.7027  125.058   2.7055 -0.6609116 3.824134 
1 1 1    3   10    4 o  155.607   2.0206  242.248   6.2885  242.728   8.8915  241.768   8.8950  155.761   2.8542  155.452   2.8610 0.3085022 4.041287 
1 1 1    3   10    5 o  254.770   2.8654  649.452   14.597  659.600   20.938  639.857   20.360  256.704   4.0783  252.837   4.0262 3.867905 5.730887 
1 1 1    3   10    6 o  328.977   3.1881  1089.22   20.255  1105.95   25.622  1061.33   33.072  332.416   3.8540  325.537   5.0796 6.878510 6.376147 
1 1 1    3   10    7 o  469.323   4.4645  2212.91   39.840  2224.42   49.296  2191.23   67.649  471.259   5.2302  467.388   7.2369 3.871094 8.929055 
1 1 1    3   10    8 o  338.040   3.0532  1148.43   18.114  1153.32   21.086  1134.67   35.393  339.507   3.1053  336.572   5.2578 2.935791 6.106344 
1 1 1    3   10    9 o  361.741   3.2608  1304.87   20.372  1299.60   23.469  1320.96   41.033  360.384   3.2561  363.097   5.6505 -2.713379 6.521524 
1 1 1    3   10   10 o  118.996   1.5866  138.138   3.0798  135.676   3.4518  147.745   6.8196  116.472   1.4818  121.521   2.8059 -5.048531 3.173183 
1 1 1    3   10   11 o  546.480   4.8702  3007.09   46.453  3019.41   53.916  2971.62   91.511  549.067   4.9098  543.893   8.4125 5.174255 9.740473 
1 1 1    3   10   12 o   71.455   1.8717   53.741   1.9585   55.079   2.1504   47.234   4.7424   74.210   1.4489   68.700   3.4515 5.510078 3.743307 
1 1 1    3   10   13 o  200.392   1.9340  398.029   6.5344  394.859   7.4375  408.756   13.682  198.687   1.8717  202.098   3.3849 -3.410812 3.867935 
1 1 1    3   10   14 o  256.574   2.3626  658.856   10.438  658.881   12.019  658.777   21.056  256.636   2.3416  256.512   4.1042 0.1244202 4.725195 
1 1 1    3   10   15 o  197.955   1.9685  391.261   6.9367  390.276   8.1255  393.910   13.320  197.523   2.0569  198.388   3.3570 -0.8652802 3.936997 
1 1 1    3   10   16 o  115.562   1.5940  134.394   3.0109  134.983   3.3953  132.224   6.5142  116.173   1.4613  114.952   2.8334 1.220367 3.188079 
1 1 1    3   10   17 o  408.442   3.6608  1673.78   25.914  1675.56   29.945  1668.46   51.716  409.106   3.6598  407.779   6.3412 1.326843 7.321528 
1 1 1    3   10   18 o  173.405   1.7797  304.379   5.2746  307.707   6.0688  294.101   10.665  175.392   1.7301  171.419   3.1107 3.973297 3.559403 
1 1 1    3   10   19 o  266.933   2.4574  713.802   11.300  714.210   13.016  712.556   22.769  267.169   2.4358  266.697   4.2687 0.4713440 4.914763 
1 1 1    3   10   20 o   57.364   2.3895   32.069   2.1741   31.526   2.4141   34.400   5.0015   56.134   2.1503   58.594   4.2679 -2.459717 4.778982 
1 1 1    3   10   21 o  194.780   1.9168  377.571   6.3185  375.705   7.2089  383.754   13.125  193.792   1.8600  195.769   3.3521 -1.976334 3.833521 
1 1 1    3   10   22 o  110.830   1.6215  121.726   2.9515  120.847   3.3247  124.994   6.4112  109.915   1.5124  111.745   2.8687 -1.829849 3.242944 
1 1 1    3   10   23 o  123.032   1.6382  147.376   3.2611  144.617   3.6438  158.477   7.3102  120.240   1.5152  125.823   2.9050 -5.582809 3.276378 
1 1 1    3   10   24 f   45.572   3.0526   20.681   2.2267   20.592   2.4875   21.040   4.9952   45.358   2.7421   45.786   5.4548 -0.4284935 6.105281 
1 1 1    3   10   25 o  169.939   1.8230  281.781   5.3402  275.041   6.1171  303.374   10.949  165.808   1.8446  174.069   3.1449 -8.260986 3.645976 
1 1 1    3   10   26 o  122.089   1.6650  148.697   3.3399  148.347   3.7674  149.983   7.2190  121.779   1.5468  122.398   2.9490 -0.6193924 3.330041 
1 1 1    3   10   27 o  318.742   2.9628  1023.51   17.139  1030.65   20.377  1006.24   31.683  320.815   3.1759  316.670   5.0026 4.145599 5.925523 
1 1 1    3   10   28 o  196.001   1.9535  381.658   6.4942  379.091   7.4134  390.129   13.465  194.651   1.9043  197.350   3.4114 -2.698898 3.906907 
1 1 1    3   10   29 o  129.447   1.6785  163.319   3.5656  160.155   4.0039  175.444   7.8382  126.528   1.5822  132.367   2.9608 -5.838570 3.357035 
1 1 1    3   10   30 o  190.111   1.9114  365.549   6.2751  369.272   7.2544  354.485   12.506  192.110   1.8881  188.113   3.3241 3.997406 3.822877 
1 1 1    3   10   31 o  209.384   2.0873  441.806   7.8812  445.501   9.3331  432.621   14.714  210.985   2.2118  207.783   3.5406 3.201706 4.174675 
1 1 1    3   10   32 o  122.880   1.7655  151.961   3.7467  152.767   4.3262  149.545   7.4940  123.567   1.7505  122.193   3.0664 1.374123 3.530919 
1 1 1    3   10   33 o  189.669   1.9615  360.811   6.6563  361.555   7.8303  358.875   12.638  190.077   2.0598  189.261   3.3389 0.8165741 3.923079 
1 1 1    3   10   34 o  133.376   1.7604  176.571   4.0961  175.013   4.7371  181.189   8.1543  132.255   1.7909  134.498   3.0314 -2.242767 3.520882 
1 1 1    3   10   35 o  209.507   2.1039  441.211   7.9259  443.222   9.3595  436.112   14.902  210.430   2.2239  208.583   3.5722 1.847946 4.207865 
1 1 1    3   10   36 o  123.138   1.7233  151.881   3.7692  151.964   4.4129  151.657   7.2473  123.234   1.7905  123.042   2.9451 0.1918945 3.446610 
1 1 1    3   10   37 o  109.769   1.7686  122.812   3.3059  124.850   3.8032  116.509   6.6873  111.704   1.7023  107.835   3.1007 3.868706 3.537289 
1 1 1    3   10   38 o  127.257   1.7539  161.072   3.9602  159.841   4.6243  164.458   7.6699  126.386   1.8294  128.128   2.9931 -1.741150 3.507894 
1 1 1    3   10   39 o  153.240   1.7866  237.069   4.9401  239.678   5.8567  230.635   9.1972  154.758   1.8922  151.722   3.0309 3.035889 3.573109 
1 1 1    3   10   40 o   78.283   2.1193   60.915   2.8608   60.442   3.2903   62.381   5.7916   77.705   2.1172   78.862   3.6720 -1.156647 4.238646 
1 1 1    3   10   41 o  161.255   1.8214  260.899   5.3053  261.531   6.2800  259.323   9.9145  161.649   1.9425  160.860   3.0817 0.7895355 3.642833 
1 1 1    3   10   42 o  179.521   1.9198  319.884   6.1543  316.358   7.2082  329.366   11.821  177.780   2.0273  181.261   3.2607 -3.481354 3.839526 
1 1 1    3   10   43 o   92.621   1.9189   86.830   3.0896   87.762   3.5843   84.136   6.0945   93.639   1.9139   91.602   3.3266 2.037521 3.837895 
1 1 1    3   10   44 o   41.343   3.7728   17.650   2.7136   18.128   3.1645   16.320   5.2746   42.504   3.7226   40.182   6.5634 2.321709 7.545571 
1 1 1    3   10   45 o  192.514   1.9862  368.995   6.8758  366.018   8.0946  376.709   13.030  191.210   2.1167  193.819   3.3614 -2.608780 3.972300 
1 1 1    3   10   46 o   44.748   3.4544   20.081   2.6431   20.019   3.0319   20.276   5.3946   44.676   3.3932   44.819   6.0183 -0.1425171 6.908899 
1 1 1    3   10   47 o  148.362   1.7115  220.343   4.4214  220.224   5.1191  220.692   8.7730  148.340   1.7255  148.383   2.9562 -0.4295349E-01 3.422913 
1 1 1    3   10   48 o   36.369   4.0144   13.004   2.5333   12.378   2.9462   14.781   4.9620   35.099   4.1969   37.639   6.8444 -2.539768 8.028722 
1 1 1    3   10   49 o   56.573   2.5663   29.928   2.5931   27.534   2.9958   37.080   5.1785   52.411   2.8579   60.735   4.2632 -8.323784 5.132526 
1 1 1    3   10   50 o   79.966   2.0006   63.847   2.8232   63.556   3.2891   64.662   5.5023   79.668   2.0643   80.263   3.4276 -0.5952988 4.001239 
1 1 1    3   10   51 o  142.547   1.6634  204.432   4.2389  205.501   4.9883  201.653   8.0408  143.280   1.7408  141.814   2.8350 1.466583 3.326763 
1 1 1    3   10   52 o   42.531   3.3510   16.241   2.6247   13.523   3.0684   23.654   5.0676   36.660   4.1849   48.402   5.2348 -11.74207 6.702012 
1 1 1    3   10   53 o  137.549   1.6467  188.128   3.9649  186.598   4.5947  192.588   7.8460  136.529   1.6827  138.569   2.8311 -2.040146 3.293397 
1 1 1    3   10   54 o   56.711   2.5597   30.156   2.5732   27.901   2.9621   37.093   5.1950   52.739   2.8083   60.683   4.2805 -7.943825 5.119447 
1 1 1    3   10   55 o  110.959   1.6734  123.961   3.2730  124.572   3.8200  122.274   6.3479  111.540   1.7124  110.378   2.8756 1.162674 3.346798 
1 1 1    3   10   56 o   54.140   2.6300   28.880   2.5066   28.211   2.9041   30.836   4.9632   53.018   2.7388   55.261   4.4907 -2.243690 5.259967 
1 1 1    3   10   57 o   28.808   4.5231   10.480   2.4351   12.832   2.8414   3.9743   4.7261   35.680   3.9817   21.937   8.1227 13.74340 9.046118 
1 1 1    3   10   58 o  107.821   1.6355  116.097   3.1598  115.492   3.7142  117.681   6.0114  107.382   1.7295  108.260   2.7764 -0.8775101 3.270976 
1 1 1    3   10   59 o   40.110   3.5374   16.781   2.5028   17.324   2.9466   15.373   4.7423   41.460   3.5536   38.760   6.1175 2.699745 7.074743 
1 1 1    3   10   60 o   48.368   2.9604   23.714   2.5755   23.789   3.0428   23.524   4.8367   48.622   3.1290   48.113   5.0264 0.5087128 5.920777 
1 1 1    3   10   61 f   83.688   1.9081   71.363   2.8680   72.655   3.3971   68.157   5.3515   85.120   1.9955   82.256   3.2530 2.864342 3.816225 
1 1 1    3   10   62 o   29.772   4.9222   8.8861   2.6550   7.9770   3.1197   11.274   5.0562   27.369   5.8689   32.176   7.9038 -4.806313 9.844447 
1 1 1    3   10   63 o   70.893   2.2878   49.718   2.9075   48.507   3.4045   52.984   5.5892   69.465   2.4505   72.320   3.8642 -2.855156 4.575663 
1 1 1    3   10   64 o   83.206   2.1170   69.793   3.1209   69.751   3.6492   69.908   6.0219   83.325   2.1897   83.087   3.6238 0.2377701 4.234005 
1 1 1    3   10   65 o   65.934   2.5320   43.360   3.0119   42.449   3.5448   45.727   5.7121   64.894   2.7312   66.973   4.2645 -2.078575 5.064101 
1 1 1    3   10   66 o   20.290   5.5057   3.2737   3.1366   3.9843   4.0377   2.1922   4.9811   20.786   7.5299   19.795   8.0344 0.9909954 11.01140 
1 1 1    3   10   67 o   92.406   2.1214   86.549   3.8584   87.740   5.0491   84.877   5.9818   93.263   2.7069   91.548   3.2670 1.715393 4.242767 
1 1 1    3   10   68 o   16.956   5.2728  -0.5626   3.4286   0.1644   4.4183  -1.6632   5.4358   16.828   7.2456   17.083   7.6622 -0.2553387 10.54551 
1 1 1    3   10   69 o   95.380   2.0865   92.014   3.9792   92.801   5.5829   91.201   5.6730   95.808   2.9136   94.952   2.9873 0.8556366 4.172909 
1 1 1    3   10   70 o   28.597   5.8701   9.2189   3.5563   9.6833   5.0461   8.7606   5.0128   29.263   8.2612   27.931   8.3417 1.331543 11.74014 
1 1 1    3   10   71 o   19.634   5.6453   1.9189   3.5892  -0.5415   5.1193   4.2975   5.0335   17.325   7.6286   21.943   8.3237 -4.617361 11.29066 
1 1 1    3   10   72 o   56.166   3.3329   32.586   3.7351   31.019   5.3760   34.049   5.1933   54.788   4.9062   57.545   4.5123 -2.757389 6.665713 
1 1 1    3   10   73 o   43.648   4.7288   20.252   3.9988   24.523   6.0028   16.846   5.3617   48.170   6.2308   39.125   7.1149 9.045216 9.457547 
1 1 1    3   10   74 o   42.044   4.7201   19.279   3.8195   16.033   5.4472   22.418   5.3571   37.928   7.4463   46.160   5.8028 -8.231892 9.440292 
1 1 1    3   10   75 o   68.122   2.8736   47.786   3.9087   45.756   5.6032   49.710   5.4552   66.645   4.2037   69.599   3.9190 -2.953369 5.747203 
1 1 1    3   10   76 o   38.157   5.4002   16.211   4.0358   21.937   5.8684   11.073   5.5591   45.361   6.4685   30.953   8.6491 14.40819 10.80044 
1 1 1    3   10   77 o   77.969   2.8242   62.410   4.4018   63.888   6.3514   61.044   6.1059   78.839   4.0281   77.100   3.9597 1.738991 5.648454 
1 1 1    3   10   78 o   29.709   6.3259   10.065   4.2471   6.2813   5.8779   14.199   6.1434   24.665   9.0703   34.754   8.8202 -10.08962 12.65171 
1 1 1    3   10   79 o   42.639   5.3250   20.356   4.3981   20.792   5.8963   19.809   6.6032   43.810   6.7295   41.469   8.2546 2.341011 10.65007 
1 1 1    3   10   80 o   36.140   6.1208   15.640   4.3758   17.340   5.9062   13.572   6.5151   38.836   7.8786   33.444   9.3693 5.391857 12.24160 
1 1 1    3   10   81 o   23.813   7.0830   4.5980   5.7432   3.6437   8.2892   5.4791   7.9647   23.244   9.9637   24.382   10.070 -1.137581 14.16603 
1 1 1    3   10   82 o   51.017   7.3481   33.018   7.2132   31.002   9.7266   35.482   10.752   49.474   10.179   52.560   10.600 -3.086269 14.69612 
1 1 1    3   10   83 o   37.876   13.928   23.823   13.860   23.823   13.860  ?   ?    37.876   13.928  ?   ?       ?      ? 
1 1 1    3   11    0 o  277.052   4.3904  770.055   24.300  772.063   34.419  768.059   34.312  277.413   6.2105  276.692   6.2074 0.000000 0.000000 
1 1 1    3   11    1 o  236.012   2.6866  557.663   12.680  562.613   18.097  552.889   17.772  237.040   3.8173  234.985   3.7816 2.054642 5.373239 
1 1 1    3   11    2 o  144.566   1.9779  209.124   5.7186  206.484   8.0457  211.819   8.1296  143.645   2.8006  145.489   2.7939 -1.844086 3.955884 
1 1 1    3   11    3 o  269.266   3.0210  726.252   16.269  726.665   23.005  725.838   23.010  269.342   4.2706  269.189   4.2740 0.1536560 6.041935 
1 1 1    3   11    4 o  363.298   4.0008  1323.45   29.064  1339.76   41.597  1307.90   40.626  365.478   5.6907  361.118   5.6250 4.359985 8.001592 
1 1 1    3   11    5 o  206.868   2.4213  428.362   10.017  424.720   14.038  432.141   14.297  205.974   3.4077  207.763   3.4407 -1.789566 4.842597 
1 1 1    3   11    6 o  317.634   3.5186  1010.38   22.336  1035.64   32.340  987.349   30.886  321.417   5.0309  313.851   4.9205 7.565521 7.037156 
1 1 1    3   11    7 o   92.426   2.0750   85.528   3.8344   87.430   5.3988   83.591   5.4469   93.465   2.8882   91.388   2.9801 2.077316 4.149998 
1 1 1    3   11    8 f  308.405   2.9710  955.458   17.417  961.242   21.547  944.556   29.582  309.844   3.4771  306.966   4.8184 2.878387 5.942008 
1 1 1    3   11    9 o  172.925   1.7335  300.315   5.1073  301.314   5.8565  297.144   10.437  173.557   1.6872  172.293   3.0287 1.264008 3.466977 
1 1 1    3   11   10 o  295.534   2.6904  873.680   13.753  872.548   15.866  877.103   27.580  295.270   2.6867  295.799   4.6620 -0.5293274 5.380798 
1 1 1    3   11   11 o  212.828   2.0159  454.217   7.3414  454.994   8.4318  451.781   14.926  213.257   1.9769  212.399   3.5138 0.8581543 4.031708 
1 1 1    3   11   12 o  191.113   1.8622  364.772   6.0009  364.112   6.8409  366.976   12.500  190.781   1.7929  191.445   3.2645 -0.6638489 3.724457 
1 1 1    3   11   13 o  108.537   1.5452  118.353   2.6010  118.636   2.8817  117.107   6.0420  108.909   1.3230  108.165   2.7930 0.7441101 3.090458 
1 1 1    3   11   14 o  260.127   2.3919  676.385   10.674  675.234   12.264  679.980   21.677  259.764   2.3606  260.489   4.1607 -0.7247009 4.783735 
1 1 1    3   11   15 o  198.229   1.9098  393.151   6.4496  393.018   7.3887  393.579   13.219  198.205   1.8639  198.254   3.3339 -0.4888916E-01 3.819543 
1 1 1    3   11   16 o  192.214   1.8800  368.875   6.1144  368.083   6.9801  371.484   12.676  191.816   1.8195  192.612   3.2905 -0.7956543 3.760019 
1 1 1    3   11   17 o  235.252   2.1959  553.112   8.8444  552.197   10.152  555.992   18.015  234.921   2.1608  235.583   3.8235 -0.6614990 4.391788 
1 1 1    3   11   18 f   28.542   4.3926   9.2101   1.9133   9.7099   2.0974   6.7320   4.6703   31.138   3.3679   25.945   8.1141 5.193539 8.785288 
1 1 1    3   11   19 o  207.986   1.9965  434.156   7.1237  435.227   8.1932  430.837   14.421  208.568   1.9641  207.403   3.4766 1.165756 3.993069 
1 1 1    3   11   20 o  157.234   1.6984  247.150   4.4800  246.925   5.0972  247.912   9.3925  157.111   1.6222  157.357   2.9845 -0.2466583 3.396822 
1 1 1    3   11   21 o  188.629   1.8833  349.531   5.9208  344.319   6.6957  368.221   12.679  185.515   1.8046  191.742   3.3061 -6.226883 3.766592 
1 1 1    3   11   22 o  146.337   1.6635  211.159   4.0014  208.823   4.5047  219.894   8.7110  144.481   1.5589  148.193   2.9391 -3.712296 3.326924 
1 1 1    3   11   23 f  186.224   1.9157  343.088   6.2394  338.835   7.2193  355.642   12.403  184.020   1.9616  188.428   3.2913 -4.407623 3.831463 
1 1 1    3   11   24 o  211.606   2.0866  447.222   7.8469  445.852   9.1819  450.931   15.111  211.073   2.1750  212.138   3.5616 -1.065384 4.173262 
1 1 1    3   11   25 o  132.893   1.6698  175.308   3.8006  173.963   4.3567  179.589   7.7737  131.866   1.6520  133.919   2.9024 -2.053589 3.339569 
1 1 1    3   11   26 o   20.376   5.0597   3.5801   2.1549   3.6477   2.3820   3.2758   5.0572   19.001   5.7655   21.752   8.3163 -2.751507 10.11938 
1 1 1    3   11   27 o   63.410   2.3574   38.707   2.3503   37.782   2.5986   42.866   5.5098   61.444   2.1146   65.375   4.2140 -3.931381 4.714809 
1 1 1    3   11   28 o  191.643   1.9685  369.806   6.7291  372.326   7.9108  363.212   12.798  192.888   2.0506  190.398   3.3608 2.490662 3.937030 
1 1 1    3   11   29 o  266.768   2.4826  709.870   11.346  706.766   13.019  719.671   23.133  265.710   2.4499  267.826   4.3187 -2.116089 4.965174 
1 1 1    3   11   30 o  273.319   2.5297  758.078   12.106  768.284   14.108  729.579   23.576  277.011   2.5465  269.626   4.3719 7.385712 5.059446 
1 1 1    3   11   31 o  192.024   1.9459  370.760   6.3921  372.143   7.3445  366.441   12.979  192.841   1.9043  191.208   3.3941 1.632828 3.891787 
1 1 1    3   11   32 o   44.829   3.0453   20.135   2.7304   20.135   2.7304  ?   ?    44.829   3.0453  ?   ?       ?      ? 
1 1 1    3   11   33 o  109.834   1.8046  120.097   3.3692  119.480   3.8513  122.108   6.9544  109.273   1.7622  110.394   3.1498 -1.120972 3.609273 
1 1 1    3   11   34 o   91.112   1.9499   82.389   2.9068   81.841   3.2704   84.449   6.3429   90.437   1.8081   91.787   3.4552 -1.349930 3.899751 
1 1 1    3   11   35 o  168.045   1.9323  282.615   6.4944  282.615   6.4944  ?   ?   168.045   1.9323  ?   ?       ?      ? 
1 1 1    3   11   36 o  124.865   1.7949  159.461   3.9952  163.697   4.7200  148.759   7.5030  127.895   1.8453  121.835   3.0791 6.059105 3.589718 
1 1 1    3   11   37 o  173.611   1.8824  303.180   5.8892  304.873   6.9659  298.939   11.027  174.526   1.9957  172.697   3.1925 1.829620 3.764898 
1 1 1    3   11   38 o  136.238   1.7936  182.345   4.2565  178.806   4.9066  193.107   8.5565  133.666   1.8354  138.810   3.0821 -5.144211 3.587199 
1 1 1    3   11   39 o   68.769   2.4152   46.823   2.8188   46.298   3.2155   48.568   5.8583   67.996   2.3644   69.541   4.2121 -1.545166 4.830362 
1 1 1    3   11   40 o  101.714   1.9014  102.444   3.4057  101.142   3.9552  106.178   6.6979  100.521   1.9673  102.907   3.2543 -2.385887 3.802777 
1 1 1    3   11   41 o  122.561   1.8081  151.953   4.0013  153.995   4.7488  146.955   7.4296  124.038   1.9142  121.084   3.0680 2.954536 3.616171 
1 1 1    3   11   42 o   38.973   4.2888   15.643   2.8391   15.713   3.3047   15.443   5.5474   39.553   4.1775   38.394   7.4916 1.159073 8.577633 
1 1 1    3   11   43 o  122.509   1.7552  151.448   3.7791  152.694   4.4068  147.985   7.3470  123.517   1.7839  121.501   3.0234 2.015907 3.510469 
1 1 1    3   11   44 o   37.420   4.2605   14.046   2.6917   13.719   3.1013   15.047   5.4191   36.952   4.1964   37.888   7.4160 -0.9361076 8.520946 
1 1 1    3   11   45 o  177.991   1.9064  318.003   6.1427  318.776   7.2823  316.096   11.437  178.442   2.0405  177.540   3.2209 0.9016876 3.812843 
1 1 1    3   11   46 o   80.882   2.1208   65.170   3.1265   64.571   3.7136   66.627   5.7939   80.292   2.3125   81.472   3.5558 -1.180077 4.241605 
1 1 1    3   11   47 o   92.748   1.8416   86.004   3.0314   85.763   3.5448   86.661   5.8484   92.553   1.9150   92.943   3.1462 -0.3894348 3.683204 
1 1 1    3   11   48 o   55.305   2.8028   30.941   2.7019   31.145   3.1362   30.354   5.3213   55.733   2.8136   54.877   4.8484 0.8561859 5.605672 
1 1 1    3   11   49 o   77.633   2.0792   61.235   2.8120   62.069   3.2688   58.860   5.5157   78.723   2.0761   76.543   3.6030 2.179794 4.158331 
1 1 1    3   11   50 o  191.317   1.9762  366.250   6.8412  365.114   8.0972  369.083   12.789  190.919   2.1206  191.716   3.3354 -0.7972107 3.952416 
1 1 1    3   11   51 o   56.438   2.7130   31.529   2.6888   30.986   3.1152   33.115   5.3245   55.578   2.8026   57.299   4.6462 -1.721485 5.426012 
1 1 1    3   11   52 o   93.749   1.8186   88.060   2.9664   87.973   3.4329   88.314   5.8935   93.725   1.8314   93.773   3.1424 -0.4766846E-01 3.637134 
1 1 1    3   11   53 o   25.713   5.1612   6.3875   2.5187   5.7058   2.9236   8.3500   4.9604   23.262   6.1784   28.165   8.2693 -4.903313 10.32249 
1 1 1    3   11   54 o   87.658   2.0850   77.006   3.6553   77.006   3.6553  ?   ?    87.658   2.0850  ?   ?       ?      ? 
1 1 1    3   11   55 o  115.997   1.6567  137.245   3.3959  139.986   3.9847  129.972   6.4911  118.229   1.6852  113.765   2.8528 4.463280 3.313385 
1 1 1    3   11   56 o   98.415   1.7560   95.327   3.0438   93.302   3.5286  101.217   6.0172   96.495   1.8284  100.335   2.9985 -3.839195 3.512017 
1 1 1    3   11   57 o   92.596   1.8274   86.068   3.0053   86.022   3.5182   86.192   5.7804   92.641   1.8988   92.551   3.1228 0.9004211E-01 3.654764 
1 1 1    3   11   58 o   71.459   2.1086   49.706   2.6575   47.946   3.0738   54.915   5.2886   69.129   2.2232   73.788   3.5836 -4.659187 4.217228 
1 1 1    3   11   59 o   16.921   4.8637  -1.4779   2.5156  -3.7750   2.9244   5.0580   4.9330   10.499   5.0133   23.343   8.3360 -12.84446 9.727406 
1 1 1    3   11   60 o   25.419   5.1977   6.3436   2.5737   5.5049   3.0267   8.5335   4.8907   22.742   6.3908   28.096   8.1989 -5.353886 10.39544 
1 1 1    3   11   61 o  104.652   1.8440  108.968   3.3358  107.765   3.8390  112.675   6.7394  103.647   1.8520  105.656   3.1893 -2.009262 3.687993 
1 1 1    3   11   62 o   62.137   2.6723   37.834   2.9435   36.361   3.4134   42.107   5.8136   60.053   2.8420   64.220   4.5263 -4.167767 5.344557 
1 1 1    3   11   63 o   60.766   2.7096   35.611   2.9891   33.193   3.4989   42.144   5.7509   57.320   3.0521   64.212   4.4780 -6.892616 5.419212 
1 1 1    3   11   64 o  124.640   1.8899  158.400   4.1453  160.435   4.8452  152.845   8.0064  126.396   1.9167  122.883   3.2577 3.513077 3.779759 
1 1 1    3   11   65 o   77.109   2.2885   60.979   3.4515   64.338   4.5137   56.250   5.3557   79.815   2.8276   74.403   3.5991 5.412262 4.577034 
1 1 1    3   11   66 o   29.851   5.5762   10.157   3.3650   11.101   4.3193   8.7002   5.3673   31.756   6.9897   27.946   8.6903 3.810303 11.15243 
1 1 1    3   11   67 o   36.484   5.0880   14.803   3.5797   16.704   4.7507   12.305   5.4449   39.954   5.9452   33.014   8.2588 6.940208 10.17610 
1 1 1    3   11   68 o   58.375   3.3164   35.195   3.8200   35.358   5.0206   34.970   5.8867   58.688   4.2774   58.062   5.0694 0.6265450 6.632831 
1 1 1    3   11   69 o   25.667   6.0157   7.1846   3.6161   7.9704   5.0241   6.3401   5.2088   26.734   8.4269   24.600   8.5873 2.134329 12.03142 
1 1 1    3   11   70 o   44.439   4.3189   20.843   3.8124   23.494   5.3893   18.187   5.3937   47.425   5.6819   41.452   6.5059 5.972870 8.637730 
1 1 1    3   11   71 o   33.628   5.6636   12.886   3.8057   15.981   5.3813   9.7884   5.3830   37.961   7.3501   29.295   8.6186 8.666296 11.32717 
1 1 1    3   11   72 o   77.304   2.5957   61.055   4.0100   60.048   5.7564   62.006   5.5892   76.647   3.7551   77.961   3.5846 -1.314529 5.191387 
1 1 1    3   11   73 o   23.860   6.2537   5.5843   4.0134   7.1887   5.7128   4.0209   5.6395   25.676   8.9903   22.044   8.6954 3.632010 12.50740 
1 1 1    3   11   74 o   24.525   6.1454   5.5358   4.1135   0.9553   5.8399   10.046   5.7951   19.543   8.3696   29.507   9.0008 -9.964394 12.29079 
1 1 1    3   11   75 o   44.185   4.7474   21.043   4.1869   21.095   6.1131   20.996   5.7464   44.135   6.9255   44.235   6.4952 -0.1006241 9.494740 
1 1 1    3   11   76 o   23.519   6.1720   5.0116   4.0892   8.4450   5.7260   1.4380   5.8417   27.217   9.0212   19.820   8.4257 7.397505 12.34403 
1 1 1    3   11   77 o   33.474   6.0771   13.177   4.1220   11.073   5.8029   15.320   5.8563   30.601   8.9311   36.348   8.2437 -5.747700 12.15418 
1 1 1    3   11   78 o   72.927   3.2386   54.963   4.7019   62.794   6.9689   48.420   6.3702   77.720   4.4833   68.134   4.6748 9.586090 6.477196 
1 1 1    3   11   79 o   39.529   6.9354   20.166   5.4685   18.119   8.2499   21.771   7.3036   36.892   10.611   42.166   8.9333 -5.274025 13.87073 
1 1 1    3   11   80 o   34.244   7.5849   15.715   6.2500   21.474   8.4586   8.7904   9.2754   40.744   10.355   27.744   11.086 12.99940 15.16972 
1 1 1    3   11   81 o   31.753   8.9500   14.439   8.8827   18.658   11.684   8.6615   13.673   34.965   12.795   28.542   12.518 6.423111 17.90001 
1 1 1    3   12    0 o  147.940   2.7736  219.529   8.1928  218.807   11.491  220.275   11.684  147.695   3.8961  148.185   3.9487 0.000000 0.000000 
1 1 1    3   12    1 o   85.484   2.1083   73.202   3.6021   71.600   5.1527   74.734   5.0374   84.566   3.0466   86.401   2.9151 -1.835388 4.216587 
1 1 1    3   12    2 o  171.756   2.1093  295.213   7.2439  289.745   10.107  300.990   10.388  170.122   2.9704  173.390   2.9955 -3.267960 4.218587 
1 1 1    3   12    3 o  254.806   2.8711  650.565   14.630  656.286   20.872  645.041   20.512  255.904   4.0781  253.707   4.0425 2.197113 5.742191 
1 1 1    3   12    4 o   29.009   5.1902   8.7478   3.0593   6.5440   4.2528   11.111   4.4043   25.411   7.7025   32.607   6.9587 -7.196115 10.38033 
1 1 1    3   12    5 o  168.420   2.0887  283.751   7.0320  276.954   9.7586  291.092   10.142  166.325   2.9336  170.514   2.9739 -4.189575 4.177343 
1 1 1    3   12    6 o   78.427   2.2180   61.650   3.4716   56.758   4.8907   66.618   4.9288   75.285   3.2481   81.570   3.0212 -6.284683 4.436003 
1 1 1    3   12    7 o   85.175   2.0983   72.501   3.5674   79.242   5.1573   66.316   4.9400   88.967   2.8984   81.384   3.0350 7.583580 4.196678 
1 1 1    3   12    8 o  210.050   2.4394  441.281   10.238  456.310   14.886  427.791   14.103  213.435   3.4871  206.665   3.4121 6.769928 4.878806 
1 1 1    3   12    9 o   38.174   3.4089   16.564   1.5965   17.164   1.7152   12.667   4.3685   41.417   2.0706   34.932   6.4957 6.485611 6.817761 
1 1 1    3   12   10 o  106.982   1.5835  115.983   2.9727  117.600   3.4685  111.507   5.7697  108.424   1.5995  105.540   2.7334 2.883316 3.167011 
1 1 1    3   12   11 o  182.483   1.7939  334.815   5.5605  336.169   6.3686  330.471   11.406  183.309   1.7371  181.658   3.1393 1.650894 3.587862 
1 1 1    3   12   12 o   95.412   1.5573   91.611   2.1325   91.836   2.3169   90.366   5.4537   95.821   1.2090   95.002   2.8703 0.8181152 3.114546 
1 1 1    3   12   13 o   37.068   3.0072   12.113   1.4256   11.666   1.5039   16.072   4.4767   34.143   2.2024   39.994   5.5967 -5.851830 6.014415 
1 1 1    3   12   14 o  201.045   1.9328  399.216   6.4987  394.826   7.3664  414.625   13.801  198.649   1.8541  203.441   3.3920 -4.792328 3.865637 
1 1 1    3   12   15 o   65.750   1.8610   36.874   1.7095   34.678   1.8233   52.837   4.9160   58.877   1.5484   72.623   3.3846 -13.74654 3.721920 
1 1 1    3   12   16 o  205.367   1.9676  418.675   6.8117  415.620   7.7541  429.004   14.256  203.808   1.9023  206.927   3.4448 -3.118469 3.935120 
1 1 1    3   12   17 o  148.854   1.6424  216.487   3.9256  213.029   4.3774  230.691   8.8714  145.928   1.4999  151.779   2.9225 -5.851135 3.284872 
1 1 1    3   12   18 o   31.100   3.1605   9.6880   1.9659   9.6880   1.9659  ?   ?    31.100   3.1605  ?   ?       ?      ? 
1 1 1    3   12   19 o  143.907   1.6296  204.526   3.8196  202.576   4.2871  212.033   8.4114  142.302   1.5063  145.512   2.8903 -3.210068 3.259248 
1 1 1    3   12   20 o   75.871   1.5393   57.588   2.3357   57.588   2.3357  ?   ?    75.871   1.5393  ?   ?       ?      ? 
1 1 1    3   12   21 o  174.697   1.8013  301.381   5.2337  298.132   5.9194  313.020   11.202  172.621   1.7146  176.772   3.1685 -4.150482 3.602690 
1 1 1    3   12   22 o  196.417   1.8815  386.034   7.3910  386.034   7.3910  ?   ?   196.417   1.8815  ?   ?       ?      ? 
1 1 1    3   12   23 o   85.666   1.7682   68.786   2.2955   66.476   2.5060   80.819   5.7209   81.515   1.5372   89.816   3.1848 -8.300873 3.536315 
1 1 1    3   12   24 o  162.133   1.7909  263.033   5.8072  263.033   5.8072  ?   ?   162.133   1.7909  ?   ?       ?      ? 
1 1 1    3   12   25 o   29.690   3.8845   8.8417   2.3066   8.8417   2.3066  ?   ?    29.690   3.8845  ?   ?       ?      ? 
1 1 1    3   12   26 o   16.110   5.7758   2.1991   2.3702   2.1991   2.3702  ?   ?    16.110   5.7758  ?   ?       ?      ? 
1 1 1    3   12   27 o   17.195   5.9542   2.6769   2.4999   2.6769   2.4999  ?   ?    17.195   5.9542  ?   ?       ?      ? 
1 1 1    3   12   28 o   81.335   1.7463   66.193   2.8407   66.193   2.8407  ?   ?    81.335   1.7463  ?   ?       ?      ? 
1 1 1    3   12   29 o  104.784   1.8114  103.859   3.1239   99.584   3.4954  120.827   6.9639   99.760   1.7519  109.808   3.1710 -10.04742 3.622720 
1 1 1    3   12   30 o  134.864   1.7750  181.771   4.0978  181.431   4.7031  182.841   8.3499  134.651   1.7464  135.077   3.0908 -0.4259796 3.550030 
1 1 1    3   12   31 o  119.574   1.8143  137.432   3.5547  133.387   3.9806  153.357   7.8989  115.454   1.7239  123.693   3.1929 -8.239243 3.628583 
1 1 1    3   12   32 o  132.791   1.7653  177.424   3.9151  178.117   4.4518  175.059   8.2249  133.418   1.6684  132.163   3.1117 1.254623 3.530692 
1 1 1    3   12   33 o  148.990   1.8426  222.155   5.4905  222.155   5.4905  ?   ?   148.990   1.8426  ?   ?       ?      ? 
1 1 1    3   12   34 o   34.888   4.4323   10.775   2.5281   9.5174   2.8196   15.931   5.7088   30.773   4.5813   39.004   7.5890 -8.231148 8.864668 
1 1 1    3   12   35 o  125.145   1.8256  157.730   3.9817  158.633   4.6194  155.120   7.8538  125.897   1.8346  124.393   3.1569 1.504044 3.651231 
1 1 1    3   12   36 o   73.675   2.3443   50.461   2.9644   47.091   3.3597   62.307   6.2987   68.571   2.4498   78.778   3.9977 -10.20683 4.688639 
1 1 1    3   12   37 o   88.710   2.0879   78.308   3.0887   77.860   3.5017   79.879   6.5558   88.195   1.9852   89.226   3.6737 -1.030701 4.175805 
1 1 1    3   12   38 f   93.125   2.0534   88.582   3.1752   89.958   3.6131   83.914   6.6537   94.802   1.9056   91.448   3.6379 3.353279 4.106818 
1 1 1    3   12   39 o   94.902   2.2035   90.181   4.1823   90.181   4.1823  ?   ?    94.902   2.2035  ?   ?       ?      ? 
1 1 1    3   12   40 o  100.710   2.0016  101.533   4.0317  101.533   4.0317  ?   ?   100.710   2.0016  ?   ?       ?      ? 
1 1 1    3   12   41 o   72.375   2.3358   47.396   2.8757   43.341   3.2358   62.633   6.2728   65.780   2.4596   78.971   3.9716 -13.19119 4.671500 
1 1 1    3   12   42 o  246.313   2.4133  609.050   10.711  609.373   12.655  608.235   20.115  246.613   2.5657  246.013   4.0882 0.6003265 4.826611 
1 1 1    3   12   43 o  285.097   2.7221  815.507   13.963  813.995   16.471  819.369   26.323  284.923   2.8904  285.271   4.6136 -0.3479309 5.444281 
1 1 1    3   12   44 o   63.985   2.6626   39.776   3.1561   37.694   3.7605   44.734   5.8046   61.299   3.0673   66.672   4.3531 -5.372833 5.325228 
1 1 1    3   12   45 o  108.233   1.8240  116.262   3.4219  115.120   3.9438  119.740   6.8832  107.230   1.8389  109.236   3.1506 -2.005547 3.647991 
1 1 1    3   12   46 o  156.958   1.8291  245.819   5.1311  244.422   6.0210  249.525   9.8065  156.233   1.9269  157.683   3.1096 -1.449783 3.658205 
1 1 1    3   12   47 o   85.105   2.0298   73.579   2.9968   74.536   3.4755   70.807   5.9175   86.266   2.0144   83.945   3.5246 2.321503 4.059665 
1 1 1    3   12   48 o   50.727   2.9972   24.636   2.7100   23.211   3.1397   28.799   5.3670   48.071   3.2657   53.384   5.0268 -5.312847 5.994450 
1 1 1    3   12   49 o   37.001   3.9637   11.809   2.6301   8.6443   3.0586   20.790   5.1522   28.739   5.5182   45.262   5.6916 -16.52260 7.927421 
1 1 1    3   12   50 o   32.449   4.6267   11.201   2.5865   11.471   2.9993   10.417   5.1089   33.705   4.4493   31.194   8.1136 2.510822 9.253450 
1 1 1    3   12   51 o   59.059   2.7309   38.990   2.6816   43.044   3.1377   28.006   5.1644   65.514   2.3947   52.603   4.9088 12.91062 5.461797 
1 1 1    3   12   52 o  141.763   1.7012  201.304   4.2076  201.005   4.8757  202.178   8.3274  141.664   1.7209  141.862   2.9350 -0.1981964 3.402332 
1 1 1    3   12   53 o   51.201   2.9414   27.698   2.5809   28.968   3.0045   24.121   5.0413   53.692   2.7979   48.711   5.1747 4.981033 5.882710 
1 1 1    3   12   54 o   28.579   4.8049   9.2408   2.5536   10.230   2.9815   6.5172   4.9475   31.761   4.6936   25.397   8.3856 6.363846 9.609811 
1 1 1    3   12   55 o   59.776   2.4608   33.874   2.6189   31.550   3.0261   40.808   5.2272   56.032   2.7003   63.520   4.1147 -7.487656 4.921600 
1 1 1    3   12   56 o  115.175   1.7159  133.111   3.4312  132.975   3.9669  133.519   6.8376  115.185   1.7220  115.166   2.9686 0.1927948E-01 3.431843 
1 1 1    3   12   57 o   24.033   5.3377   5.4273   2.5894   4.6152   3.0089   7.7455   5.0837   21.069   6.4977   26.998   8.4701 -5.928762 10.67531 
1 1 1    3   12   58 o   84.231   2.0297   71.803   2.9710   72.137   3.4420   70.827   5.8837   84.774   2.0301   83.688   3.5153 1.086777 4.059350 
1 1 1    3   12   59 o   76.670   2.3102   58.494   3.0476   57.621   3.4972   61.249   6.2136   75.705   2.3097   77.636   4.0017 -1.931732 4.620477 
1 1 1    3   12   60 o   41.243   3.8993   16.310   2.8066   15.098   3.2069   20.276   5.8009   38.492   4.1656   43.994   6.5928 -5.502148 7.798535 
1 1 1    3   12   61 o   57.653   3.0126   34.031   2.9551   34.132   3.3904   33.713   6.0283   58.142   2.9157   57.165   5.2727 0.9771156 6.025189 
1 1 1    3   12   62 o  103.296   2.0050  108.969   3.6151  110.307   4.2068  105.190   7.0691  104.771   2.0076  101.821   3.4713 2.950653 4.010064 
1 1 1    3   12   63 o   42.270   4.6773   20.580   3.1504   21.948   3.6355   16.454   6.3131   46.382   3.9190   38.157   8.4940 8.225651 9.354532 
1 1 1    3   12   64 o   18.791   5.6544   0.6283   3.2451  -0.0688   3.7326   2.7867   6.5679   15.350   6.6349   22.233   9.1580 -6.882949 11.30890 
1 1 1    3   12   65 o   65.855   2.8015   44.637   3.6293   46.277   4.7779   42.399   5.5803   67.438   3.5424   64.272   4.3412 3.165771 5.603100 
1 1 1    3   12   66 o   23.688   5.8989   4.3376   3.6659   0.6946   4.6796   10.125   5.8982   17.671   7.5275   29.705   9.0844 -12.03415 11.79785 
1 1 1    3   12   67 o   19.784   5.8910   1.3879   3.8944   0.8572   5.0058   2.2015   6.1983   18.372   7.8046   21.195   8.8262 -2.823160 11.78198 
1 1 1    3   12   68 o   97.400   2.3419   96.216   4.5127   95.426   5.9511   97.285   6.9223   97.037   3.0664   97.762   3.5404 -0.7250366 4.683701 
1 1 1    3   12   69 o   82.969   2.4484   70.098   4.0626   70.139   5.7750   70.058   5.7163   82.986   3.4795   82.952   3.4455 0.3330994E-01 4.896796 
1 1 1    3   12   70 o   26.065   6.3271   7.4739   3.9916   7.8024   5.5923   7.1326   5.6993   26.469   8.9153   25.660   8.9802 0.8090267 12.65412 
1 1 1    3   12   71 o   41.360   4.8903   18.571   3.9238   15.625   5.3658   21.958   5.7527   37.340   7.4488   45.379   6.3385 -8.039055 9.780686 
1 1 1    3   12   72 o   23.484   6.2522   4.9637   4.0380   3.1006   5.4326   7.2636   6.0360   20.960   8.4385   26.008   9.2277 -5.048416 12.50433 
1 1 1    3   12   73 o   38.400   5.5088   16.374   4.1569   13.055   5.6136   20.403   6.1854   33.517   8.3866   43.283   7.1452 -9.766834 11.01768 
1 1 1    3   12   74 o   37.897   5.6335   16.398   4.2268   11.911   5.9272   21.041   6.0293   31.735   8.9515   44.059   6.8422 -12.32450 11.26705 
1 1 1    3   12   75 o  100.744   2.2313  103.277   4.4945  106.447   6.4373  100.263   6.2781  102.256   3.1477   99.232   3.1633 3.023857 4.462543 
1 1 1    3   12   76 o  111.954   2.3507  128.307   5.2621  129.114   7.5340  127.539   7.3529  112.273   3.3552  111.634   3.2933 0.6386642 4.701406 
1 1 1    3   12   77 o   31.363   7.2575   12.627   5.3154   15.215   7.6318   10.189   7.4074   34.134   10.313   28.591   10.215 5.542240 14.51506 
1 1 1    3   12   78 o   42.708   6.7585   22.842   5.6289   22.740   8.0141   22.942   7.9078   42.534   9.6417   42.882   9.4736 -0.3483276 13.51705 
1 1 1    3   12   79 o   81.986   7.0811   76.005   11.611   76.005   11.611  ?   ?    81.986   7.0811  ?   ?       ?      ? 
1 1 1    3   13    0 o  216.152   3.5093  468.730   15.148  462.170   21.093  475.716   21.767  214.596   4.9204  217.709   5.0050 0.000000 0.000000 
1 1 1    3   13    1 o  152.914   1.9595  234.027   5.9913  238.628   8.5900  229.669   8.3605  154.376   2.7822  151.452   2.7601 2.924088 3.919037 
1 1 1    3   13    2 o  106.795   1.8064  114.171   3.8581  115.821   5.4731  112.541   5.4394  107.562   2.5441  106.027   2.5651 1.534912 3.612806 
1 1 1    3   13    3 o   67.944   2.2402   46.301   3.0389   49.363   4.2922   43.223   4.3031   70.204   3.0569   65.685   3.2756 4.519272 4.480445 
1 1 1    3   13    4 o   50.228   2.8933   25.279   2.9028   23.536   4.0466   27.127   4.1663   48.443   4.1767   52.014   4.0050 -3.571011 5.786607 
1 1 1    3   13    5 o   76.531   2.0722   58.608   3.1705   60.749   4.5560   56.598   4.4148   77.885   2.9248   75.177   2.9363 2.708374 4.144422 
1 1 1    3   13    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   13    7 o  144.993   1.9071  210.357   5.5282  215.611   7.9479  205.432   7.6945  146.745   2.7081  143.241   2.6858 3.504288 3.814107 
1 1 1    3   13    8 f   90.407   1.9439   81.765   3.5101   80.492   4.8235   83.198   5.1177   89.662   2.6898   91.152   2.8072 -1.489632 3.887893 
1 1 1    3   13    9 o  279.295   3.1127  782.284   17.381  796.754   24.987  768.719   24.193  281.790   4.4336  276.801   4.3701 4.988556 6.225349 
1 1 1    3   13   10 o   96.741   1.5425   92.323   2.5190   91.188   2.8657   96.180   5.2834   95.474   1.5008   98.009   2.6954 -2.535294 3.085007 
1 1 1    3   13   11 o  150.334   1.6634  228.211   4.6686  231.876   5.6881  220.644   8.1723  152.227   1.8683  148.441   2.7527 3.786606 3.326867 
1 1 1    3   13   12 o  224.216   2.0907  506.279   8.1716  509.181   9.4814  497.900   16.113  225.560   2.1017  222.872   3.6148 2.687683 4.181408 
1 1 1    3   13   13 o  172.467   1.7182  295.887   4.9561  294.345   5.6259  301.231   10.474  171.522   1.6400  173.413   3.0199 -1.890778 3.436441 
1 1 1    3   13   14 o   95.902   1.5383   85.915   2.2156   82.999   2.4129  101.586   5.5937   91.088   1.3245  100.715   2.7770 -9.627083 3.076672 
1 1 1    3   13   15 o   56.725   2.1122   32.328   1.5549   32.357   1.6576   32.111   4.4868   56.871   1.4573   56.579   3.9651 0.2920761 4.224401 
1 1 1    3   13   16 o   40.005   2.0094   16.017   1.6077   16.017   1.6077  ?   ?    40.005   2.0094  ?   ?       ?      ? 
1 1 1    3   13   17 o   65.560   1.8300   39.365   1.6893   37.997   1.8127   48.400   4.6582   61.628   1.4707   69.491   3.3516 -7.862900 3.660093 
1 1 1    3   13   18 o   57.758   1.5883   33.376   1.8348   33.376   1.8348  ?   ?    57.758   1.5883  ?   ?       ?      ? 
1 1 1    3   13   19 o   80.954   1.7464   64.156   2.0504   63.513   2.2261   67.753   5.2648   79.679   1.3969   82.229   3.2013 -2.549202 3.492825 
1 1 1    3   13   20 o  236.041   2.2102  557.377   8.9187  556.587   10.232  559.875   18.199  235.811   2.1694  236.270   3.8513 -0.4591980 4.420318 
1 1 1    3   13   21 o   80.659   1.7913   65.786   2.1648   66.120   2.3777   64.172   5.2343   81.296   1.4624   80.021   3.2706 1.275360 3.582608 
1 1 1    3   13   22 o  109.480   1.6201  120.568   2.8297  120.950   3.1634  119.036   6.3299  109.953   1.4385  109.007   2.9034 0.9468384 3.240268 
1 1 1    3   13   23 o  134.342   1.6284  182.020   3.6180  183.070   4.0999  178.322   7.6917  135.269   1.5155  133.415   2.8826 1.854324 3.256700 
1 1 1    3   13   24 o   34.429   3.9941   11.159   2.0255   10.664   2.2105   13.749   5.0580   32.613   3.3890   36.245   7.2336 -3.632599 7.988121 
1 1 1    3   13   25 o  213.225   2.0855  444.758   7.3688  436.567   8.3079  474.970   15.955  208.847   1.9890  217.602   3.6662 -8.755539 4.170969 
1 1 1    3   13   26 o  142.416   1.7115  202.958   4.8748  202.958   4.8748  ?   ?   142.416   1.7115  ?   ?       ?      ? 
1 1 1    3   13   27 o   54.216   2.6481   23.839   2.3117   20.640   2.5310   39.931   5.6774   45.391   2.7880   63.042   4.5029 -17.65129 5.296111 
1 1 1    3   13   28 o  247.998   2.3980  618.569   10.665  620.896   12.571  612.593   20.145  248.986   2.5244  247.010   4.0779 1.975937 4.796008 
1 1 1    3   13   29 o   80.867   1.8910   65.453   3.0584   65.453   3.0584  ?   ?    80.867   1.8910  ?   ?       ?      ? 
1 1 1    3   13   30 o  113.807   1.8069  124.094   3.3723  120.139   3.7756  139.700   7.4996  109.567   1.7229  118.046   3.1766 -8.478760 3.613731 
1 1 1    3   13   31 o  104.235   1.8475  104.665   3.0846  102.016   3.4298  115.876   7.0556  100.967   1.6985  107.502   3.2816 -6.535255 3.695092 
1 1 1    3   13   32 o   87.754   2.0163   74.771   2.8559   73.180   3.1867   81.262   6.4373   85.508   1.8634   90.001   3.5762 -4.492836 4.032568 
1 1 1    3   13   33 o  146.795   1.8242  213.981   4.6336  212.136   5.3370  219.627   9.3374  145.585   1.8330  148.005   3.1544 -2.420135 3.648318 
1 1 1    3   13   34 o   85.731   2.1442   73.804   2.9982   73.896   3.3761   73.462   6.5216   85.918   1.9647   85.543   3.8119 0.3751526 4.288386 
1 1 1    3   13   35 o  125.591   1.8007  153.881   3.7503  150.755   4.2275  165.429   8.1256  122.734   1.7222  128.448   3.1630 -5.713982 3.601481 
1 1 1    3   13   36 o   52.086   3.1486   27.404   2.7018   27.503   3.0562   27.049   5.7806   52.382   2.9172   51.790   5.5808 0.5924759 6.297226 
1 1 1    3   13   37 o  134.503   1.7952  181.421   4.1224  181.577   4.7289  180.927   8.4136  134.690   1.7555  134.316   3.1320 0.3732452 3.590417 
1 1 1    3   13   38 o   57.257   2.7624   29.825   2.7346   27.127   3.0983   39.336   5.8169   52.010   2.9785   62.505   4.6532 -10.49419 5.524814 
1 1 1    3   13   39 o  156.840   1.8183  250.360   4.9998  254.654   5.8365  238.519   9.6913  159.491   1.8297  154.189   3.1427 5.301529 3.636518 
1 1 1    3   13   40 o   78.027   2.2456   60.523   3.0107   59.987   3.4560   62.210   6.1311   77.385   2.2330   78.669   3.8968 -1.283752 4.491221 
1 1 1    3   13   41 o   82.605   2.0821   67.815   2.9305   67.248   3.3511   69.660   6.0414   81.943   2.0448   83.267   3.6277 -1.323532 4.164282 
1 1 1    3   13   42 f  139.606   1.7830  197.014   4.3435  198.779   5.0468  191.971   8.5298  140.905   1.7909  138.308   3.0836 2.596588 3.565937 
1 1 1    3   13   43 o  134.718   1.8005  181.531   4.3380  181.014   5.0961  182.892   8.2665  134.447   1.8952  134.989   3.0619 -0.5423737 3.601004 
1 1 1    3   13   44 o  197.696   1.9944  396.627   6.9223  401.647   8.0777  382.749   13.432  200.239   2.0170  195.152   3.4413 5.087006 3.988846 
1 1 1    3   13   45 f  120.806   1.7624  149.292   3.7658  152.824   4.4256  140.022   7.1690  123.531   1.7913  118.081   3.0356 5.449898 3.524737 
1 1 1    3   13   46 o   90.244   1.9059   81.405   2.9989   81.068   3.4717   82.396   5.9522   89.955   1.9297   90.532   3.2874 -0.5764923 3.811895 
1 1 1    3   13   47 o   40.896   4.0135   18.732   2.6662   20.334   3.1179   14.371   5.1432   44.958   3.4676   36.835   7.2394 8.123684 8.026988 
1 1 1    3   13   48 o   44.851   3.4902   21.562   2.6615   22.809   3.0987   18.057   5.1971   47.627   3.2531   42.075   6.1759 5.551243 6.980350 
1 1 1    3   13   49 o   84.715   1.9851   71.330   2.9241   70.549   3.3750   73.680   5.8558   83.892   2.0115   85.537   3.4229 -1.645370 3.970218 
1 1 1    3   13   50 o   54.115   2.8386   30.013   2.6794   30.480   3.1196   28.700   5.2314   55.067   2.8326   53.162   4.9202 1.904892 5.677290 
1 1 1    3   13   51 o   90.734   1.8855   82.682   3.0318   82.653   3.5449   82.762   5.8507   90.801   1.9520   90.666   3.2265 0.1342773 3.771026 
1 1 1    3   13   52 o   88.690   1.8987   79.170   2.9686   79.288   3.4625   78.843   5.7679   88.923   1.9469   88.457   3.2603 0.4660034 3.797328 
1 1 1    3   13   53 o   72.352   2.2068   52.720   2.7596   52.685   3.1841   52.825   5.5316   72.445   2.1976   72.259   3.8276 0.1855240 4.413615 
1 1 1    3   13   54 o   42.758   3.6537   19.727   2.6036   20.685   2.9995   16.798   5.2430   45.265   3.3133   40.250   6.5131 5.015301 7.307369 
1 1 1    3   13   55 o   28.157   5.1436   7.9958   2.6180   7.3427   3.0157   9.9940   5.2746   26.177   5.9011   30.136   8.4262 -3.959799 10.28711 
1 1 1    3   13   56 o   61.249   2.7107   38.985   2.7899   39.797   3.1976   36.399   5.7097   62.873   2.5429   59.624   4.7880 3.249001 5.421411 
1 1 1    3   13   57 o   72.200   2.4091   55.406   2.8946   57.762   3.3243   48.020   5.8864   75.800   2.1928   68.601   4.2904 7.199013 4.818244 
1 1 1    3   13   58 o   46.403   3.5605   20.772   2.8507   19.515   3.2465   25.005   5.9576   43.832   3.7034   48.975   6.0823 -5.143421 7.121019 
1 1 1    3   13   59 o   65.394   2.7444   42.898   3.0543   42.310   3.4896   44.825   6.3150   64.758   2.6943   66.030   4.7819 -1.272392 5.488702 
1 1 1    3   13   60 o   84.978   2.3458   75.309   3.3934   77.318   3.9176   69.272   6.7910   87.643   2.2350   82.313   4.1251 5.329697 4.691649 
1 1 1    3   13   61 o   49.790   3.6785   25.194   3.1124   24.777   3.5546   26.562   6.4435   49.364   3.6004   50.216   6.4158 -0.8522835 7.357026 
1 1 1    3   13   62 o   33.237   5.5452   11.190   3.2671   9.7847   3.7709   15.422   6.5426   29.888   6.4902   36.587   8.9929 -6.698320 11.09035 
1 1 1    3   13   63 o   45.097   4.7791   22.938   3.3858   23.776   3.8614   20.152   7.0421   48.188   4.0066   42.006   8.6780 6.182629 9.558254 
1 1 1    3   13   64 o   20.531   5.7505   2.0337   3.5603  -0.5127   4.5476   6.0661   5.7227   16.416   7.2094   24.645   8.9608 -8.229179 11.50090 
1 1 1    3   13   65 o   27.133   5.3845   8.4459   3.6692   13.589   4.6470  -0.0689   5.9793   35.218   6.8416   19.048   8.3165 16.17031 10.76901 
1 1 1    3   13   66 o   73.041   2.9493   55.686   4.1925   59.624   5.4671   50.065   6.5322   76.479   3.5743   69.604   4.6924 6.875267 5.898632 
1 1 1    3   13   67 o   61.023   3.4810   39.122   4.1787   41.744   5.5629   35.727   6.3302   63.638   4.3707   58.407   5.4190 5.231037 6.961957 
1 1 1    3   13   68 o   17.730   5.5636  -0.8008   3.9303  -0.4685   5.7871  -1.0853   5.3546   18.290   8.0756   17.169   7.6551 1.120564 11.12725 
1 1 1    3   13   69 o   35.896   5.4592   14.588   4.1803   5.2747   5.8060   24.613   6.0238   23.647   8.9485   48.145   6.2559 -24.49843 10.91842 
1 1 1    3   13   70 o   48.792   4.2847   25.370   4.1638   25.984   5.6873   24.662   6.1127   49.581   5.7355   48.003   6.3671 1.577934 8.569441 
1 1 1    3   13   71 o   20.349   6.0247   2.0526   4.1281   2.7344   5.6477   1.2704   6.0489   20.751   8.5105   19.948   8.5298 0.8024464 12.04931 
1 1 1    3   13   72 f   88.958   2.4040   80.765   4.2751   79.069   5.9364   82.592   6.1618   88.004   3.3728   89.913   3.4265 -1.909569 4.808012 
1 1 1    3   13   73 o   50.046   4.0053   26.559   4.0086   26.006   5.6404   27.125   5.6979   49.503   5.6971   50.590   5.6315 -1.087120 8.010667 
1 1 1    3   13   74 o   71.517   3.4714   54.964   4.8349   50.146   7.5314   58.341   6.3058   68.285   5.5147   74.750   4.2179 -6.464935 6.942810 
1 1 1    3   13   75 o   46.414   5.5337   24.459   4.9605   30.400   7.4447   19.715   6.6525   52.161   7.1363   40.668   8.4593 11.49290 11.06738 
1 1 1    3   13   76 o   21.011   6.7530  -1.9285   6.2849   4.2614   9.3688  -6.9933   8.4747   24.241   10.495   17.780   8.5007 6.460733 13.50602 
1 1 1    3   13   77 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   14    0 o   51.702   4.0845   27.605   4.0974   29.281   6.2826   26.365   5.4051   53.004   6.0623   50.401   5.4754 0.000000 0.000000 
1 1 1    3   14    1 o  184.992   2.1855  342.872   8.0859  342.297   11.438  343.446   11.433  184.837   3.0940  185.148   3.0875 -0.3108368 4.370963 
1 1 1    3   14    2 o  107.499   1.7797  115.708   3.8261  114.432   5.4081  116.988   5.4138  106.905   2.5294  108.093   2.5042 -1.188698 3.559349 
1 1 1    3   14    3 o  200.197   2.3255  401.646   9.3112  403.071   13.196  400.233   13.140  200.550   3.2901  199.843   3.2875 0.7070465 4.651034 
1 1 1    3   14    4 o  106.290   1.7940  113.118   3.8137  112.644   5.3726  113.599   5.4144  106.066   2.5327  106.514   2.5416 -0.4482498 3.588099 
1 1 1    3   14    5 o  136.462   1.8537  186.458   5.0588  188.373   7.1965  184.589   7.1128  137.154   2.6235  135.770   2.6194 1.384262 3.707322 
1 1 1    3   14    6 o   36.998   4.0621   14.034   2.8590   10.222   3.9236   18.350   4.1746   31.262   6.4918   42.733   4.8845 -11.47082 8.124153 
1 1 1    3   14    7 o  167.631   2.0502  281.485   6.8735  282.628   9.7311  280.347   9.7102  167.971   2.8967  167.291   2.9022 0.6796875 4.100404 
1 1 1    3   14    8 o   62.088   2.3670   38.717   2.9321   40.097   4.0562   37.207   4.2435   63.255   3.2063   60.921   3.4828 2.333923 4.733901 
1 1 1    3   14    9 o  200.956   2.3361  404.763   9.3892  406.939   13.319  402.612   13.238  201.493   3.3051  200.420   3.3025 1.073608 4.672298 
1 1 1    3   14   10 f  116.007   1.8144  134.812   4.2058  135.845   5.8379  133.697   6.0643  116.473   2.5061  115.541   2.6243 0.9322433 3.628721 
1 1 1    3   14   11 o  134.004   1.6056  179.203   3.9047  178.419   4.6288  181.137   7.2708  133.529   1.7332  134.478   2.7033 -0.9492340 3.211261 
1 1 1    3   14   12 o  252.410   2.4653  642.405   11.831  650.518   14.667  627.292   20.018  254.814   2.8779  250.006   4.0035 4.808624 4.930593 
1 1 1    3   14   13 o   94.900   1.6250   93.244   2.6212   96.210   3.0256   84.320   5.2483   98.060   1.5427   91.740   2.8604 6.319641 3.249938 
1 1 1    3   14   14 o  106.331   1.5026  112.597   2.3723  112.311   2.5946  114.053   5.8568  105.959   1.2244  106.703   2.7444 -0.7445297 3.005167 
1 1 1    3   14   15 o  127.532   1.5343  163.334   3.0878  163.658   3.4388  161.984   7.0156  127.902   1.3443  127.162   2.7585 0.7405243 3.068672 
1 1 1    3   14   16 o  134.346   1.5530  180.627   3.3403  180.587   3.7353  180.786   7.4625  134.353   1.3901  134.338   2.7775 0.1498413E-01 3.105962 
1 1 1    3   14   17 o   94.140   1.6255   85.205   2.2528   83.599   2.4495   94.019   5.7385   91.414   1.3398   96.866   2.9621 -5.451920 3.250981 
1 1 1    3   14   18 o   74.692   1.8070   48.654   1.8874   46.129   2.0160   66.563   5.3699   67.901   1.4845   81.483   3.2951 -13.58147 3.614078 
1 1 1    3   14   19 o  110.326   1.6040  120.805   2.6945  120.234   2.9648  123.514   6.4595  109.628   1.3522  111.024   2.9091 -1.396988 3.207972 
1 1 1    3   14   20 o   37.668   3.3938   13.324   1.7174   13.014   1.8313   15.586   4.9459   36.047   2.5402   39.288   6.2943 -3.241604 6.787573 
1 1 1    3   14   21 o   28.141   4.3135   5.4711   1.7790   4.2907   1.9039   13.597   4.9951   20.253   4.7729   36.030   7.1865 -15.77733 8.627022 
1 1 1    3   14   22 o   40.741   3.3249   15.983   1.8460   15.734   1.9769   17.678   5.1593   39.635   2.4939   41.847   6.1645 -2.212120 6.649879 
1 1 1    3   14   23 o  133.095   1.6770  169.628   3.4747  165.279   3.8286  189.937   8.2739  128.526   1.4894  137.664   3.0051 -9.137924 3.353970 
1 1 1    3   14   24 o   68.943   2.1911   45.618   2.2176   44.706   2.4091   50.682   5.6761   66.836   1.8022   71.051   3.9944 -4.214813 4.382157 
1 1 1    3   14   25 o  155.863   1.7627  242.017   4.5389  241.017   5.1286  245.630   9.7497  155.193   1.6523  156.533   3.1142 -1.339981 3.525439 
1 1 1    3   14   26 o   38.206   3.7760   12.899   2.2191   12.006   2.4170   17.693   5.5998   34.595   3.4934   41.818   6.6955 -7.223152 7.552036 
1 1 1    3   14   27 o  138.438   1.7486  185.722   4.0659  180.727   4.6003  203.550   8.6914  134.382   1.7116  142.493   3.0497 -8.111130 3.497233 
1 1 1    3   14   28 o   55.629   2.8697   31.862   2.3093   32.225   2.5198   29.957   5.7717   56.730   2.2209   54.529   5.2923 2.201042 5.739440 
1 1 1    3   14   29 o   57.712   2.6797   29.618   2.4005   27.654   2.6222   39.778   5.9650   52.544   2.4952   62.881   4.7431 -10.33702 5.359423 
1 1 1    3   14   30 o   76.793   2.1755   56.153   2.6218   54.443   2.8931   64.009   6.2017   73.747   1.9615   79.840   3.8839 -6.093155 4.351076 
1 1 1    3   14   31 o  149.726   1.8770  223.003   5.0768  220.854   5.9923  228.467   9.5566  148.523   2.0173  150.930   3.1659 -2.406509 3.753990 
1 1 1    3   14   32 o   68.367   2.4241   45.821   2.6618   45.103   2.9692   48.762   6.0076   67.107   2.2123   69.627   4.3141 -2.519714 4.848275 
1 1 1    3   14   33 o   82.987   2.0663   67.522   2.8392   66.355   3.2009   71.826   6.1482   81.407   1.9660   84.568   3.6351 -3.160500 4.132654 
1 1 1    3   14   34 o   92.668   1.9323   82.464   3.0216   79.533   3.4192   92.915   6.4557   89.126   1.9182   96.210   3.3550 -7.083900 3.864650 
1 1 1    3   14   35 o  111.474   1.7766  122.160   3.3892  120.013   3.8749  129.151   6.9918  109.491   1.7695  113.457   3.0812 -3.966164 3.553213 
1 1 1    3   14   36 o  109.391   1.8087  116.225   3.3998  112.853   3.8844  127.266   7.0288  106.168   1.8293  112.614   3.1208 -6.445488 3.617408 
1 1 1    3   14   37 o  271.832   2.6063  745.690   12.830  749.797   15.228  735.644   23.816  273.425   2.7847  270.240   4.4064 3.184662 5.212587 
1 1 1    3   14   38 o  152.352   1.8044  231.063   4.7639  229.431   5.4935  236.012   9.5663  151.371   1.8146  153.333   3.1195 -1.961304 3.608840 
1 1 1    3   14   39 o  297.925   2.8133  902.026   15.332  915.065   18.374  872.127   27.823  301.913   3.0429  293.936   4.7328 7.976624 5.626583 
1 1 1    3   14   40 o  188.393   1.9899  356.221   6.7615  356.259   7.9924  356.127   12.681  188.557   2.1194  188.230   3.3685 0.3262024 3.979761 
1 1 1    3   14   41 o   88.199   2.0010   78.485   3.2221   79.066   3.8478   77.122   5.8944   88.818   2.1661   87.579   3.3652 1.238823 4.002062 
1 1 1    3   14   42 o  136.160   1.7606  188.522   4.3403  192.126   5.1689  179.904   7.9923  138.489   1.8662  133.830   2.9860 4.659073 3.521179 
1 1 1    3   14   43 o  100.433   1.8068  101.227   3.2286  101.257   3.7840  101.147   6.1902  100.536   1.8819  100.330   3.0849 0.2063522 3.613637 
1 1 1    3   14   44 o   71.867   2.1983   53.013   2.8117   54.392   3.3189   49.508   5.2921   73.647   2.2532   70.086   3.7754 3.561378 4.396695 
1 1 1    3   14   45 o   98.364   1.8055   96.082   3.1791   94.784   3.7274   99.546   6.0891   97.246   1.9165   99.483   3.0604 -2.236778 3.610950 
1 1 1    3   14   46 o   63.502   2.3445   38.966   2.6505   37.140   3.0750   44.243   5.2275   60.818   2.5280   66.186   3.9491 -5.367928 4.688952 
1 1 1    3   14   47 o   76.040   2.1082   57.915   2.8534   57.623   3.3411   58.702   5.4845   75.788   2.2043   76.293   3.5944 -0.5046082 4.216436 
1 1 1    3   14   48 f  114.899   1.7601  130.200   3.6205  127.305   4.2367  138.039   6.9711  112.685   1.8799  117.114   2.9762 -4.429237 3.520193 
1 1 1    3   14   49 o   25.229   5.1476   5.7553   2.5150   4.3444   2.9261   9.7449   4.9205   20.533   6.4229   29.925   8.0460 -9.391802 10.29518 
1 1 1    3   14   50 o   46.695   3.1702   22.302   2.5800   22.430   2.9963   21.935   5.0739   47.155   3.1771   46.236   5.4870 0.9193535 6.340410 
1 1 1    3   14   51 o   26.531   5.0207   7.0508   2.5056   6.2371   2.9463   9.1773   4.7626   24.098   6.1036   28.965   7.9736 -4.867029 10.04148 
1 1 1    3   14   52 o   25.763   5.0714   7.0311   2.4936   6.9442   2.9042   7.2748   4.8644   25.433   5.8309   26.093   8.2992 -0.6600170 10.14276 
1 1 1    3   14   53 o   88.520   1.9153   75.047   2.9101   71.579   3.3121   86.789   6.0944   84.427   1.9615   92.614   3.2902 -8.186554 3.830550 
1 1 1    3   14   54 o   75.233   2.2845   60.672   2.8733   63.896   3.3162   50.961   5.7548   79.740   2.0794   70.726   4.0684 9.013336 4.568976 
1 1 1    3   14   55 o   38.619   3.9487   14.170   2.7280   12.736   3.1476   18.499   5.4690   35.273   4.4618   41.965   6.5162 -6.692116 7.897348 
1 1 1    3   14   56 o   78.209   2.3011   62.220   3.0851   62.431   3.5508   61.568   6.2319   78.756   2.2543   77.662   4.0122 1.093460 4.602103 
1 1 1    3   14   57 o   41.130   4.3736   17.100   2.9857   16.306   3.4012   19.766   6.2337   39.911   4.2610   42.349   7.6391 -2.438702 8.747124 
1 1 1    3   14   58 o  143.117   1.9255  206.486   4.7113  206.163   5.4074  207.503   9.5993  143.246   1.8874  142.987   3.3567 0.2588959 3.850945 
1 1 1    3   14   59 o   27.641   5.9745   8.3208   3.2305   8.3031   3.6508   8.3845   6.9354   27.416   6.7046   27.866   9.8909 -0.4498940 11.94908 
1 1 1    3   14   60 o   52.470   4.4437   32.729   3.4631   35.329   3.9337   23.774   7.3017   58.954   3.3362   45.985   8.2375 12.96995 8.887475 
1 1 1    3   14   61 f   50.187   4.2385   25.300   3.5878   24.341   4.0669   28.664   7.6193   48.751   4.1711   51.623   7.3798 -2.871105 8.477014 
1 1 1    3   14   62 o   33.066   6.2240   11.284   3.6004   10.272   4.0457   15.137   7.8939   30.512   6.8050   35.620   10.423 -5.108339 12.44800 
1 1 1    3   14   63 o   50.121   3.7567   25.654   3.6818   23.736   4.6693   28.807   5.9866   47.859   4.8782   52.383   5.7143 -4.524452 7.513337 
1 1 1    3   14   64 o   58.292   3.4451   35.428   3.8751   35.830   4.9007   34.756   6.3301   59.034   4.1508   57.550   5.4996 1.483253 6.890193 
1 1 1    3   14   65 o   20.635   5.8478   2.3278   3.9962   5.8487   5.2156  -2.6777   6.2187   23.809   8.5646   17.460   7.9647 6.349113 11.69566 
1 1 1    3   14   66 o   44.091   5.8684   25.205   4.5055   30.400   5.4578   14.091   7.9831   54.057   5.0482   34.125   10.596 19.93180 11.73688 
1 1 1    3   14   67 o   21.744   5.8904   3.5923   3.8187  -0.0268   5.4542   7.0723   5.3483   18.113   7.9253   25.374   8.7165 -7.261047 11.78080 
1 1 1    3   14   68 o   28.966   5.9557   9.4033   3.9367   14.321   5.6556   4.7811   5.4831   35.247   8.1747   22.685   8.6634 12.56187 11.91131 
1 1 1    3   14   69 o   49.987   4.0321   26.476   4.0301   26.148   5.6258   26.821   5.7760   49.690   5.6610   50.284   5.7434 -0.5942879 8.064281 
1 1 1    3   14   70 o   47.142   4.3117   23.896   4.0305   26.746   5.6311   20.902   5.7714   50.280   5.5997   44.004   6.5579 6.276836 8.623363 
1 1 1    3   14   71 o   62.701   4.0189   42.830   4.8088   40.628   7.9402   44.106   6.0431   60.674   6.5433   64.728   4.6680 -4.053795 8.037759 
1 1 1    3   14   72 o   31.386   7.0179   12.717   5.0252   10.039   7.9669   14.486   6.4760   28.610   10.556   34.161   9.2510 -5.551273 14.03575 
1 1 1    3   14   73 o   62.379   4.3490   43.271   5.3122   37.725   7.9712   47.701   7.1250   58.057   6.8650   66.701   5.3410 -8.644077 8.697931 
1 1 1    3   14   74 o   49.149   10.607   31.757   10.130   31.757   10.130  ?   ?    49.149   10.607  ?   ?       ?      ? 
1 1 1    3   15    0 o   69.882   3.0131   49.228   4.1490   51.562   6.3113   47.451   5.5059   71.304   4.4616   68.459   4.0508 0.000000 0.000000 
1 1 1    3   15    1 o  193.284   2.2620  374.435   8.7426  380.207   12.505  368.917   12.227  194.738   3.2107  191.829   3.1871 2.909500 4.523956 
1 1 1    3   15    2 o  114.895   1.7787  132.077   4.0842  128.758   5.6451  135.724   5.9164  113.384   2.4894  116.407   2.5413 -3.022736 3.557398 
1 1 1    3   15    3 o  103.421   1.7823  107.136   3.6863  108.213   5.2037  106.051   5.2227  103.944   2.5031  102.898   2.5378 1.045563 3.564550 
1 1 1    3   15    4 o  217.626   2.4880  475.074   10.829  476.452   15.337  473.704   15.292  217.941   3.5187  217.311   3.5185 0.6292267 4.976016 
1 1 1    3   15    5 o  100.929   1.8021  102.040   3.6370  102.485   5.1031  101.581   5.1849  101.155   2.5224  100.704   2.5743 0.4507370 3.604134 
1 1 1    3   15    6 o  166.537   2.0378  277.922   6.7874  278.532   9.5879  277.308   9.6098  166.721   2.8754  166.352   2.8884 0.3681030 4.075646 
1 1 1    3   15    7 o  211.860   2.4375  449.497   10.318  464.683   15.011  435.901   14.205  215.239   3.4871  208.481   3.4067 6.758057 4.875026 
1 1 1    3   15    8 o  194.573   2.2813  379.417   8.8741  374.596   12.347  384.568   12.763  193.300   3.1938  195.846   3.2584 -2.545975 4.562634 
1 1 1    3   15    9 o  194.633   2.2869  379.644   8.8982  374.605   12.374  385.041   12.805  193.302   3.2007  195.965   3.2672 -2.663513 4.573735 
1 1 1    3   15   10 o  248.909   2.8113  621.978   13.995  624.114   19.815  619.853   19.769  249.336   3.9736  248.482   3.9780 0.8536072 5.622650 
1 1 1    3   15   11 o  184.372   2.2098  340.655   8.1450  337.527   11.336  343.995   11.711  183.502   3.0887  185.242   3.1610 -1.739594 4.419522 
1 1 1    3   15   12 o   56.158   2.7686   31.257   3.0887   28.153   4.0922   35.368   4.7086   52.961   3.8635   59.355   3.9665 -6.393959 5.537111 
1 1 1    3   15   13 o  218.971   2.1858  482.729   9.0688  487.276   11.191  474.033   15.478  220.565   2.5369  217.377   3.5601 3.188141 4.371510 
1 1 1    3   15   14 o  146.490   1.6742  215.952   4.5033  217.580   5.4004  212.236   8.1591  147.443   1.8314  145.537   2.8031 1.905426 3.348311 
1 1 1    3   15   15 o  159.015   1.6572  258.307   4.4921  263.146   5.1734  243.479   9.0566  162.164   1.5951  155.867   2.9052 6.297012 3.314330 
1 1 1    3   15   16 o   43.875   2.8256   19.213   1.3513   19.190   1.4092   19.475   4.7628   43.791   1.6090   43.960   5.4173 -0.1683464 5.651166 
1 1 1    3   15   17 o  101.527   1.5887  101.588   2.3176  100.888   2.5129  105.573   5.9952  100.422   1.2512  102.631   2.9207 -2.209480 3.177441 
1 1 1    3   15   18 o   50.417   2.5554   25.593   1.5674   25.616   1.6557   25.398   4.8648   50.594   1.6363   50.239   4.8417 0.3552322 5.110717 
1 1 1    3   15   19 o  133.064   1.6060  175.759   3.3709  174.802   3.7467  179.824   7.7220  132.177   1.4173  133.950   2.8824 -1.772385 3.212033 
1 1 1    3   15   20 o  152.904   1.6792  235.169   4.2370  235.960   4.7943  232.344   9.0542  153.560   1.5611  152.248   2.9735 1.311661 3.358361 
1 1 1    3   15   21 o   80.087   1.8284   62.993   2.1020   62.455   2.2779   66.083   5.4557   79.006   1.4416   81.167   3.3608 -2.160919 3.656897 
1 1 1    3   15   22 o  165.267   1.7487  271.142   4.7973  269.217   5.4268  278.027   10.262  164.015   1.6544  166.519   3.0813 -2.503540 3.497326 
1 1 1    3   15   23 o  139.423   1.6667  190.028   3.7198  187.003   4.1439  202.575   8.4401  136.702   1.5157  142.143   2.9689 -5.440872 3.333387 
1 1 1    3   15   24 o  108.628   1.6909  118.108   2.8840  118.044   3.2050  118.379   6.6123  108.611   1.4754  108.646   3.0431 -0.3423309E-01 3.381885 
1 1 1    3   15   25 f  146.649   1.6956  216.243   4.1780  216.910   4.7618  214.013   8.7084  147.216   1.6173  146.082   2.9807 1.134155 3.391149 
1 1 1    3   15   26 o  127.740   1.6900  162.734   3.5161  162.193   3.9527  164.781   7.6966  127.304   1.5525  128.176   3.0024 -0.8713989 3.379990 
1 1 1    3   15   27 f   44.679   3.2973   20.161   2.2139   20.188   2.4320   20.031   5.3489   44.875   2.7098   44.484   6.0122 0.3912773 6.594670 
1 1 1    3   15   28 o   55.685   2.6443   29.112   2.3156   27.944   2.5518   34.560   5.5101   52.808   2.4161   58.562   4.7045 -5.754074 5.288663 
1 1 1    3   15   29 o   78.362   2.0664   59.458   2.5776   58.126   2.8623   65.170   5.9290   76.192   1.8783   80.532   3.6812 -4.339355 4.132705 
1 1 1    3   15   30 o  117.645   1.7336  137.466   3.3685  136.514   3.8032  140.930   7.2552  116.782   1.6283  118.508   3.0611 -1.726273 3.467225 
1 1 1    3   15   31 o  162.732   1.8368  263.667   5.2318  261.730   6.0640  269.306   10.347  161.672   1.8754  163.792   3.1587 -2.120209 3.673515 
1 1 1    3   15   32 o   47.051   3.2406   21.802   2.4692   21.444   2.7624   23.226   5.5072   46.225   2.9880   47.877   5.7514 -1.651951 6.481263 
1 1 1    3   15   33 o  159.708   1.8120  254.980   5.1132  254.081   5.9629  257.478   9.9387  159.281   1.8718  160.135   3.1032 -0.8535919 3.624042 
1 1 1    3   15   34 o   77.309   2.0927   59.845   2.7250   59.710   3.1052   60.297   5.6832   77.202   2.0111   77.416   3.6705 -0.2141800 4.185382 
1 1 1    3   15   35 o   78.982   2.0385   60.640   2.7904   58.745   3.2002   66.647   5.6990   76.565   2.0899   81.399   3.5007 -4.833138 4.077046 
1 1 1    3   15   36 o   99.324   1.8126   98.562   3.1014   98.164   3.5688   99.792   6.2687   98.998   1.8025   99.651   3.1453 -0.6532440 3.625201 
1 1 1    3   15   37 o  125.532   1.7007  155.514   3.6847  153.104   4.2321  163.062   7.4909  123.645   1.7114  127.420   2.9394 -3.775482 3.401363 
1 1 1    3   15   38 o   26.662   4.7829   8.3511   2.5460   9.9465   2.9505   3.6994   5.0382   31.358   4.7045   21.966   8.3290 9.392778 9.565767 
1 1 1    3   15   39 o  101.609   1.7804  100.554   3.1697   97.430   3.6559  110.013   6.3608   98.609   1.8537  104.609   3.0403 -6.000336 3.560844 
1 1 1    3   15   40 o   52.160   2.7981   26.062   2.6341   24.360   3.0718   30.789   5.1198   49.205   3.1214   55.115   4.6447 -5.909252 5.596108 
1 1 1    3   15   41 o   46.423   3.1669   21.748   2.6047   21.656   3.0436   22.000   5.0351   46.376   3.2815   46.470   5.4175 -0.9385300E-01 6.333846 
1 1 1    3   15   42 o  102.342   1.7593  104.902   3.2106  104.584   3.7651  105.750   6.1464  102.152   1.8429  102.532   2.9973 -0.3798370 3.518534 
1 1 1    3   15   43 o  126.840   1.7000  160.753   3.8429  159.801   4.5018  163.308   7.3779  126.269   1.7826  127.411   2.8953 -1.141617 3.400090 
1 1 1    3   15   44 o   48.363   3.0128   24.049   2.6177   24.491   3.1032   22.960   4.8740   49.297   3.1474   47.429   5.1383 1.868500 6.025624 
1 1 1    3   15   45 o   49.942   2.9015   25.628   2.6059   26.078   3.0905   24.521   4.8470   50.869   3.0377   49.015   4.9444 1.853973 5.802998 
1 1 1    3   15   46 o   82.549   1.9029   67.733   2.8257   66.655   3.3220   70.553   5.3740   81.490   2.0383   83.607   3.2139 -2.117126 3.805743 
1 1 1    3   15   47 o   63.803   2.3341   40.279   2.7102   39.110   3.2022   43.230   5.0886   62.338   2.5684   65.268   3.8982 -2.929825 4.668261 
1 1 1    3   15   48 o   77.907   2.0491   61.821   2.8415   62.549   3.3424   59.923   5.3967   78.901   2.1181   76.912   3.5084 1.989418 4.098146 
1 1 1    3   15   49 o  108.459   1.7681  118.547   3.4348  118.672   4.0437  118.223   6.5084  108.729   1.8595  108.189   3.0079 0.5393524 3.536290 
1 1 1    3   15   50 o   34.932   4.5704   13.890   2.7192   14.957   3.1985   11.109   5.1638   38.295   4.1762   31.569   8.1310 6.726274 9.140811 
1 1 1    3   15   51 o   43.833   3.7306   20.889   2.8242   22.111   3.3185   17.678   5.3787   46.669   3.5554   40.998   6.5597 5.670666 7.461295 
1 1 1    3   15   52 o   68.455   2.4684   48.053   2.9714   48.573   3.4715   46.629   5.7462   69.413   2.5006   67.496   4.2567 1.916710 4.936861 
1 1 1    3   15   53 o   33.494   4.8591   11.866   2.8300   11.593   3.2759   12.668   5.6183   33.531   4.8849   33.457   8.4012 0.7345963E-01 9.718145 
1 1 1    3   15   54 o   58.193   2.9985   35.181   2.9907   35.700   3.4542   33.629   5.9765   59.420   2.9067   56.967   5.2456 2.453041 5.997075 
1 1 1    3   15   55 o   90.637   2.1857   85.303   3.4060   87.388   3.9477   79.230   6.7370   93.182   2.1183   88.092   3.8239 5.090034 4.371374 
1 1 1    3   15   56 o   17.459   5.3941   0.1865   3.1119   0.1987   3.5690   0.1479   6.3557   15.238   6.5350   19.681   8.5837 -4.442807 10.78827 
1 1 1    3   15   57 o  137.440   2.0202  192.704   4.7487  194.275   5.4654  187.863   9.5925  139.005   1.9659  135.876   3.5299 3.128983 4.040386 
1 1 1    3   15   58 o   64.461   3.2739   40.834   3.5025   39.340   3.9411   46.451   7.6403   62.286   3.1637   66.637   5.7328 -4.350666 6.547822 
1 1 1    3   15   59 o   54.228   4.2276   32.195   3.7994   33.322   4.3593   28.631   7.7489   57.103   3.8171   51.354   7.5446 5.749031 8.455250 
1 1 1    3   15   60 o   37.007   6.1219   17.687   4.0908   19.734   4.6456   10.621   8.6326   43.461   5.3445   30.552   11.016 12.90977 12.24375 
1 1 1    3   15   61 o   46.371   5.4836   22.277   4.1917   20.814   4.7504   27.422   8.9089   44.556   5.3308   48.187   9.5844 -3.631054 10.96716 
1 1 1    3   15   62 o   31.237   6.2444   11.106   3.9600   10.447   4.9562   12.268   6.5855   30.230   8.0512   32.243   9.5472 -2.013113 12.48885 
1 1 1    3   15   63 o   28.110   6.1237   6.8051   4.0281   1.9576   4.9619   16.174   6.8982   19.225   7.9445   36.994   9.3211 -17.76848 12.24736 
1 1 1    3   15   64 o   46.192   4.8320   23.635   4.1437   24.635   5.2332   21.956   6.7843   48.415   5.4045   43.970   8.0114 4.445248 9.663911 
1 1 1    3   15   65 o   19.161   5.8675   0.1155   4.1482  -1.9573   5.5014   2.8468   6.3152   16.747   7.5996   21.575   8.9419 -4.827467 11.73503 
1 1 1    3   15   66 o   57.571   3.4534   34.697   3.9559   30.842   5.5984   38.541   5.5905   54.226   5.1621   60.916   4.5887 -6.690163 6.906775 
1 1 1    3   15   67 o   84.540   2.8304   73.908   4.7457   71.584   7.1174   75.769   6.3678   83.158   4.2794   85.921   3.7056 -2.762489 5.660859 
1 1 1    3   15   68 o   24.589   6.8976   6.1511   4.9788   7.5944   7.7639   5.1430   6.4887   26.032   10.223   23.147   9.2623 2.884836 13.79526 
1 1 1    3   15   69 o   77.560   3.4446   63.242   5.2823   64.790   8.1358   62.114   6.9453   78.089   5.2093   77.030   4.5082 1.058731 6.889169 
1 1 1    3   15   70 o   27.867   7.0694   9.6989   5.1340   6.8559   7.6869   11.988   6.8981   25.263   10.093   30.470   9.9016 -5.206999 14.13877 
1 1 1    3   15   71 o   36.151   11.654   18.598   9.5690   18.598   9.5690  ?   ?    36.151   11.654  ?   ?       ?      ? 
1 1 1    3   16    0 f   12.633   5.9796  -1.2111   3.8647  -2.7946   6.6997  -0.4215   4.7311   13.106   8.8930   12.160   7.9960 0.000000 0.000000 
1 1 1    3   16    1 o   60.508   2.4045   36.758   2.8959   32.205   4.0439   41.551   4.1491   56.649   3.5692   64.367   3.2230 -7.717640 4.809053 
1 1 1    3   16    2 o  128.402   1.8312  165.182   4.7025  165.316   6.6335  165.046   6.6674  128.456   2.5820  128.349   2.5974 0.1066437 3.662386 
1 1 1    3   16    3 o   77.160   1.9993   59.496   3.0807   55.647   4.2321   63.833   4.4930   74.513   2.8398   79.807   2.8149 -5.294266 3.998574 
1 1 1    3   16    4 o   99.646   1.8276   99.493   3.6416  101.254   5.1431   97.723   5.1570  100.532   2.5580   98.760   2.6109 1.772003 3.655110 
1 1 1    3   16    5 o   70.849   2.1307   50.309   3.0167   49.938   4.1759   50.715   4.3627   70.579   2.9583   71.119   3.0672 -0.5402298 4.261355 
1 1 1    3   16    6 o  104.528   1.8299  109.462   3.8232  109.199   5.3118  109.745   5.5071  104.401   2.5440  104.655   2.6311 -0.2540588 3.659834 
1 1 1    3   16    7 o   19.976   5.0989   2.7651   2.7666   0.2574   3.7766   5.6693   4.0643   16.139   6.8137   23.813   7.5873 -7.673269 10.19775 
1 1 1    3   16    8 o   29.502   4.6484   8.8508   2.8333   4.5265   3.8565   13.923   4.1765   21.867   7.4035   37.138   5.6230 -15.27154 9.296772 
1 1 1    3   16    9 o  224.845   2.5825  507.586   11.613  505.721   16.329  509.494   16.518  224.431   3.6380  225.260   3.6664 -0.8284607 5.165011 
1 1 1    3   16   10 o   37.291   5.3667   14.030   4.0026   14.030   4.0026  ?   ?    37.291   5.3667  ?   ?       ?      ? 
1 1 1    3   16   11 o   74.032   2.2038   55.036   3.2534   55.816   4.4518   54.142   4.7664   74.605   2.9835   73.459   3.2443 1.146172 4.407575 
1 1 1    3   16   12 o  103.414   1.9057  106.859   3.9347  101.492   5.3758  113.053   5.7745  100.628   2.6711  106.200   2.7187 -5.572517 3.811307 
1 1 1    3   16   13 o   29.592   5.1386   9.2933   3.0192   9.8707   4.1242   8.6266   4.4319   30.587   6.9050   28.598   7.6121 1.989010 10.27730 
1 1 1    3   16   14 o   88.025   1.6761   80.509   2.3834   82.651   2.6926   72.757   5.1224   90.880   1.4814   85.170   3.0072 5.709412 3.352244 
1 1 1    3   16   15 o   80.518   1.7930   67.007   2.2840   68.369   2.5581   61.655   5.0713   82.652   1.5475   78.384   3.2349 4.268806 3.585991 
1 1 1    3   16   16 o   59.735   2.2054   35.734   2.0133   35.696   2.2198   35.906   4.7807   59.712   1.8587   59.759   3.9999 -0.4782104E-01 4.410718 
1 1 1    3   16   17 o   42.322   2.9943   18.852   1.2739   18.989   1.3221   17.074   4.7600   43.559   1.5176   41.084   5.7930 2.474751 5.988513 
1 1 1    3   16   18 o  206.680   2.0292  430.447   7.5217  433.068   8.8717  423.749   14.185  207.937   2.1333  205.422   3.4525 2.514420 4.058421 
1 1 1    3   16   19 f  136.785   1.5993  188.070   3.5315  188.508   3.9631  186.382   7.7820  137.247   1.4438  136.323   2.8542 0.9237823 3.198614 
1 1 1    3   16   20 o   65.102   2.0603   40.104   1.7767   39.341   1.8915   45.818   5.1772   62.697   1.5085   67.508   3.8345 -4.811455 4.120547 
1 1 1    3   16   21 o  105.495   1.6226  113.059   2.6281  113.946   2.9077  109.097   6.1429  106.709   1.3624  104.281   2.9454 2.427864 3.245207 
1 1 1    3   16   22 o  173.164   1.7805  301.277   5.2121  301.885   5.9545  299.284   10.779  173.651   1.7145  172.677   3.1211 0.9741974 3.560992 
1 1 1    3   16   23 o   40.980   3.2188   16.564   1.8490   16.419   1.9943   17.452   4.9349   40.472   2.4637   41.488   5.9474 -1.015434 6.437532 
1 1 1    3   16   24 o  136.189   1.6577  186.232   3.8631  186.553   4.4373  185.228   7.8521  136.511   1.6252  135.867   2.8896 0.6438141 3.315312 
1 1 1    3   16   25 o  115.869   1.6362  133.688   3.0536  133.092   3.4184  136.043   6.7934  115.311   1.4823  116.426   2.9175 -1.114670 3.272415 
1 1 1    3   16   26 o   33.774   4.1878   11.383   2.0767   11.168   2.2735   12.470   5.1024   33.331   3.4105   34.217   7.6498 -0.8854790 8.375582 
1 1 1    3   16   27 o   56.658   2.5236   32.094   2.2207   31.977   2.4584   32.610   5.1759   56.486   2.1762   56.829   4.5539 -0.3438072 5.047113 
1 1 1    3   16   28 o   97.954   1.7576   95.793   2.7755   95.485   3.1091   97.001   6.1588   97.656   1.5919   98.253   3.1342 -0.5975800 3.515256 
1 1 1    3   16   29 o   82.821   1.8953   68.354   2.5872   67.985   2.9201   69.700   5.5795   82.389   1.7722   83.254   3.3509 -0.8649521 3.790672 
1 1 1    3   16   30 o  148.702   1.7214  219.812   4.3495  218.070   4.9683  225.529   8.9994  147.567   1.6834  149.837   3.0031 -2.270233 3.442716 
1 1 1    3   16   31 o   78.673   1.9634   60.322   2.5540   58.965   2.8745   65.405   5.5651   76.720   1.8734   80.627   3.4511 -3.907074 3.926823 
1 1 1    3   16   32 o  114.316   1.7027  131.495   3.2971  131.846   3.7708  130.358   6.7945  114.739   1.6432  113.894   2.9828 0.8441620 3.405486 
1 1 1    3   16   33 o  137.810   1.7071  187.815   3.9661  185.483   4.5100  195.772   8.3308  136.079   1.6571  139.541   2.9851 -3.462692 3.414198 
1 1 1    3   16   34 o   59.424   2.4800   33.598   2.4775   32.041   2.7935   39.337   5.3623   56.495   2.4724   62.353   4.2999 -5.858772 4.960028 
1 1 1    3   16   35 o  111.378   1.7368  123.095   3.2947  121.814   3.7653  127.279   6.8058  110.266   1.7074  112.489   3.0251 -2.222107 3.473676 
1 1 1    3   16   36 o   42.158   3.7790   19.958   2.4675   21.303   2.8196   15.560   5.0994   46.013   3.0640   38.303   6.9092 7.709553 7.558088 
1 1 1    3   16   37 o   59.592   2.4611   35.235   2.5177   34.695   2.8852   36.961   5.1546   58.777   2.4544   60.408   4.2666 -1.630608 4.922142 
1 1 1    3   16   38 o   70.961   2.1245   49.968   2.6514   49.177   3.0756   52.256   5.2317   69.997   2.1970   71.925   3.6369 -1.927650 4.248976 
1 1 1    3   16   39 o   71.783   2.1170   50.434   2.6555   48.947   3.0601   54.966   5.3432   69.825   2.1913   73.742   3.6229 -3.917213 4.234056 
1 1 1    3   16   40 o   71.694   2.1101   51.927   2.6585   52.068   3.0968   51.530   5.1837   72.013   2.1502   71.375   3.6313 0.6383133 4.220164 
1 1 1    3   16   41 o   86.495   1.8923   76.133   2.8928   77.102   3.3890   73.532   5.5530   87.656   1.9331   85.333   3.2537 2.322868 3.784676 
1 1 1    3   16   42 o   38.048   4.1005   16.433   2.6025   18.008   3.0866   12.560   4.8405   42.155   3.6610   33.941   7.3385 8.213165 8.201021 
1 1 1    3   16   43 o   49.939   2.8977   25.204   2.6340   24.947   3.1277   25.830   4.8849   49.685   3.1475   50.193   4.8662 -0.5076332 5.795369 
1 1 1    3   16   44 o   57.219   2.5919   33.170   2.6804   33.092   3.1728   33.364   5.0091   57.282   2.7694   57.156   4.3820 0.1268082 5.183787 
1 1 1    3   16   45 o   64.555   2.3529   42.483   2.7266   42.856   3.2221   41.543   5.1170   65.238   2.4695   63.871   4.0057 1.366608 4.705785 
1 1 1    3   16   46 o  105.565   1.8372  114.104   3.5379  116.804   4.2421  107.936   6.4119  107.828   1.9671  103.301   3.1035 4.526154 3.674364 
1 1 1    3   16   47 o   25.433   6.3146   7.0547   3.2012   7.0547   3.2012  ?   ?    25.433   6.3146  ?   ?       ?      ? 
1 1 1    3   16   48 o   35.894   4.4373   12.817   2.8199   11.622   3.2952   16.085   5.4505   33.564   4.9088   38.225   7.3933 -4.661842 8.874552 
1 1 1    3   16   49 o   78.836   2.2263   60.691   3.1031   58.259   3.5919   67.847   6.1619   76.053   2.3614   81.619   3.7748 -5.565224 4.452582 
1 1 1    3   16   50 o   60.068   2.8842   36.415   3.0548   35.870   3.5526   37.962   5.9839   59.529   2.9839   60.607   4.9366 -1.078625 5.768377 
1 1 1    3   16   51 o   35.752   4.9838   14.512   3.0558   15.161   3.5606   12.697   5.9533   38.333   4.6443   33.170   8.8194 5.162743 9.967526 
1 1 1    3   16   52 f   40.508   4.6562   18.599   3.0674   19.509   3.5473   15.901   6.1072   43.642   4.0641   37.374   8.3787 6.268307 9.312308 
1 1 1    3   16   53 o   32.311   5.4481   11.515   3.1880   11.612   3.6882   11.231   6.3401   33.376   5.5253   31.246   9.3913 2.129185 10.89617 
1 1 1    3   16   54 o  111.181   2.0947  124.154   4.0070  123.196   4.6065  127.134   8.1229  110.653   2.0815  111.708   3.6358 -1.055038 4.189445 
1 1 1    3   16   55 o   21.352   5.9940   3.3379   3.3938   3.1232   3.8913   4.0200   6.9371   19.233   7.3118   23.470   9.4999 -4.237801 11.98793 
1 1 1    3   16   56 o   81.635   2.7174   66.297   3.7619   64.660   4.2812   71.845   7.8805   79.962   2.6771   83.308   4.7297 -3.346458 5.434770 
1 1 1    3   16   57 o   26.584   5.7908   2.5650   3.5435  -1.9705   4.0239   18.230   7.4783   14.138   6.4379   39.030   9.6274 -24.89140 11.58165 
1 1 1    3   16   58 o   74.624   3.0654   54.241   3.8069   51.853   4.2814   63.258   8.3196   71.492   2.9943   77.755   5.3498 -6.262764 6.130807 
1 1 1    3   16   59 o   32.469   6.4874   9.4457   3.8834   6.5868   4.3852   19.836   8.3599   24.473   7.8896   40.465   10.301 -15.99148 12.97484 
1 1 1    3   16   60 f   50.355   3.9969   26.379   3.9050   25.205   4.9141   28.392   6.4326   49.146   4.9995   51.565   6.2373 -2.419266 7.993730 
1 1 1    3   16   61 o   21.561   6.0534   3.6782   3.9350   5.0197   5.0478   1.6001   6.2826   22.621   8.3908   20.501   8.7273 2.119244 12.10672 
1 1 1    3   16   62 o   39.585   5.2193   18.564   3.8525   22.435   5.0087   12.956   6.0284   46.130   5.4288   33.040   8.9159 13.09056 10.43865 
1 1 1    3   16   63 o   38.357   5.5162   16.833   4.0796   17.815   5.6431   15.757   5.9047   39.810   7.3647   36.905   8.2143 2.905499 11.03238 
1 1 1    3   16   64 o   35.792   7.1083   16.431   5.2671   15.682   8.3037   16.935   6.8131   34.506   10.825   37.079   9.2157 -2.573414 14.21658 
1 1 1    3   16   65 o   37.592   6.9367   18.071   5.2309   17.443   8.2072   18.501   6.7883   36.299   10.630   38.884   8.9146 -2.584942 13.87334 
1 1 1    3   16   66 o   55.077   5.1651   34.648   5.4984   31.680   8.6747   36.641   7.1088   52.158   8.3158   57.996   6.1287 -5.837914 10.33026 
1 1 1    3   16   67 o   30.701   7.4374   12.211   6.0070   5.5116   8.7189   18.264   8.2878   24.652   10.378   36.751   10.657 -12.09828 14.87474 
1 1 1    3   16   68 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    3   17    0 o   80.295   3.0065   64.709   4.5419   66.863   7.8541   63.627   5.5673   81.150   4.8757   79.439   3.5190 0.000000 0.000000 
1 1 1    3   17    1 o  116.303   1.8190  135.441   4.2283  130.527   5.8568  140.792   6.1108  114.103   2.5664  118.503   2.5783 -4.400520 3.637899 
1 1 1    3   17    2 o  164.765   2.0528  272.184   6.7614  266.868   9.3888  277.911   9.7453  163.099   2.8783  166.430   2.9277 -3.331039 4.105604 
1 1 1    3   17    3 o   44.490   3.2230   20.167   2.8287   23.683   3.9694   16.539   4.0319   48.508   4.0916   40.473   4.9810 8.034824 6.446029 
1 1 1    3   17    4 o  177.213   2.1566  315.141   7.6424  312.771   10.695  317.614   10.925  176.537   3.0291  177.889   3.0707 -1.352783 4.313272 
1 1 1    3   17    5 o  123.782   1.8513  153.519   4.5795  150.928   6.3320  156.361   6.6311  122.692   2.5804  124.871   2.6552 -2.179276 3.702502 
1 1 1    3   17    6 o  156.250   2.0032  244.893   6.2584  243.852   8.7487  245.984   8.9564  155.914   2.8056  156.585   2.8599 -0.6708679 4.006320 
1 1 1    3   17    7 o   56.471   2.6302   32.038   2.9654   31.603   4.0637   32.535   4.3372   56.069   3.6238   56.874   3.8130 -0.8045158 5.260333 
1 1 1    3   17    8 o   96.537   1.9053   93.468   3.6764   93.480   5.1107   93.456   5.2925   96.548   2.6467   96.526   2.7415 0.2232361E-01 3.810652 
1 1 1    3   17    9 o  143.399   1.9497  206.289   5.5897  206.778   7.8068  205.774   8.0069  143.580   2.7186  143.218   2.7954 0.3613892 3.899352 
1 1 1    3   17   10 o  102.540   1.8957  105.435   3.8833  104.928   5.3586  105.996   5.6355  102.288   2.6194  102.793   2.7412 -0.5050583 3.791476 
1 1 1    3   17   11 o  112.516   1.8689  126.893   4.2025  124.988   5.8135  128.977   6.0820  111.637   2.6037  113.395   2.6818 -1.757912 3.737844 
1 1 1    3   17   12 o  112.373   1.8903  126.475   4.2377  124.047   5.7689  129.321   6.2455  111.214   2.5936  113.533   2.7506 -2.318802 3.780529 
1 1 1    3   17   13 o   54.681   2.8512   29.966   3.1083   28.308   4.1968   31.982   4.6260   53.020   3.9577   56.341   4.1053 -3.320892 5.702396 
1 1 1    3   17   14 o   80.167   2.1432   64.353   3.4291   61.854   4.6698   67.278   5.0517   78.489   2.9748   81.845   3.0861 -3.356552 4.286455 
1 1 1    3   17   15 o   34.648   4.5839   12.981   3.0266   15.874   4.0699   9.4014   4.5270   39.598   5.1391   29.698   7.5919 9.899635 9.167730 
1 1 1    3   17   16 o  115.051   1.6132  135.740   3.2699  139.329   3.8370  126.220   6.2494  117.963   1.6264  112.139   2.7864 5.823738 3.226352 
1 1 1    3   17   17 o  147.258   1.7037  218.116   4.5903  219.085   5.4860  215.851   8.3822  147.891   1.8547  146.625   2.8584 1.265533 3.407393 
1 1 1    3   17   18 f  116.995   1.6355  137.338   3.3689  137.444   3.9250  137.041   6.5651  117.155   1.6752  116.835   2.8096 0.3196945 3.271059 
1 1 1    3   17   19 o  147.644   1.6231  220.530   3.9691  222.101   4.5021  215.047   8.4089  148.945   1.5113  146.343   2.8730 2.602707 3.246291 
1 1 1    3   17   20 o   67.621   1.9524   43.491   1.7269   42.754   1.8356   49.170   5.0927   65.354   1.4044   69.889   3.6434 -4.534897 3.904706 
1 1 1    3   17   21 o   84.863   1.7162   71.508   2.0557   71.212   2.2223   73.261   5.4120   84.350   1.3173   85.375   3.1695 -1.024811 3.432395 
1 1 1    3   17   22 o   77.317   1.8333   59.352   2.0103   59.087   2.1752   60.904   5.2634   76.828   1.4156   77.807   3.3824 -0.9793701 3.666668 
1 1 1    3   17   23 o   43.835   2.7709   16.406   1.7640   15.244   1.8937   24.036   4.8507   38.979   2.4291   48.690   4.9812 -9.711338 5.541882 
1 1 1    3   17   24 o   23.115   4.2069   6.8839   1.8097   7.9505   1.9555   0.5172   4.7775   28.095   3.4801   18.136   7.6604 9.959339 8.413857 
1 1 1    3   17   25 o  124.241   1.6092  156.697   3.2963  158.140   3.7346  151.609   7.0122  125.667   1.4859  122.815   2.8548 2.851326 3.218361 
1 1 1    3   17   26 o   55.040   2.4289   29.732   2.0457   29.306   2.2495   31.769   4.9181   54.060   2.0806   56.020   4.3896 -1.959797 4.857719 
1 1 1    3   17   27 f   74.009   1.9681   56.035   2.2895   56.667   2.5533   53.442   5.1714   75.208   1.6975   72.810   3.5513 2.397675 3.936162 
1 1 1    3   17   28 o   75.235   1.9432   56.344   2.3242   55.998   2.5898   57.776   5.2682   74.759   1.7321   75.711   3.4791 -0.9522476 3.886473 
1 1 1    3   17   29 o  122.570   1.6401  150.410   3.3762  150.091   3.8427  151.490   7.0698  122.408   1.5696  122.731   2.8802 -0.3234253 3.280118 
1 1 1    3   17   30 o   50.485   2.7559   25.910   2.2519   26.011   2.5318   25.530   4.9267   50.885   2.4878   50.084   4.9184 0.8007278 5.511786 
1 1 1    3   17   31 o   43.082   3.2941   19.478   2.3067   19.946   2.6125   17.820   4.9135   44.512   2.9346   41.651   5.8984 2.860912 6.588120 
1 1 1    3   17   32 o   32.640   4.0759   9.6352   2.2412   8.3501   2.5295   14.328   4.8338   28.667   4.4118   36.613   6.8548 -7.946320 8.151875 
1 1 1    3   17   33 f  123.954   1.6667  153.263   3.5326  152.228   4.0482  156.566   7.2327  123.237   1.6425  124.672   2.9007 -1.435555 3.333430 
1 1 1    3   17   34 o   67.876   2.1479   45.040   2.4956   43.773   2.8476   49.234   5.1813   66.022   2.1566   69.730   3.7153 -3.708382 4.295849 
1 1 1    3   17   35 o   72.834   2.0118   50.383   2.4891   47.847   2.8170   59.410   5.3153   69.033   2.0403   76.635   3.4679 -7.602020 4.023623 
1 1 1    3   17   36 o   48.908   2.8584   24.506   2.3955   24.688   2.7599   23.953   4.8236   49.489   2.7883   48.327   4.9906 1.162262 5.716718 
1 1 1    3   17   37 o   38.075   3.5466   14.292   2.3587   13.691   2.7129   16.155   4.7746   36.731   3.6929   39.420   6.0561 -2.688560 7.093196 
1 1 1    3   17   38 o   82.129   1.9150   69.345   2.6984   70.684   3.1188   65.360   5.3816   83.912   1.8584   80.345   3.3490 3.567154 3.830087 
1 1 1    3   17   39 o   38.895   3.7748   16.376   2.4126   16.949   2.7940   14.696   4.7834   40.898   3.4157   36.892   6.7328 4.006546 7.549688 
1 1 1    3   17   40 o   42.838   3.3030   18.692   2.4577   18.558   2.8414   19.090   4.8975   42.801   3.3193   42.875   5.7114 -0.7363510E-01 6.605914 
1 1 1    3   17   41 o   59.432   2.5308   36.003   2.6143   36.125   3.0298   35.646   5.1725   59.865   2.5305   58.999   4.3835 0.8661995 5.061514 
1 1 1    3   17   42 o   24.107   5.3309   5.2712   2.5953   3.9476   3.0083   9.1235   5.1323   19.671   6.5388   28.542   8.4213 -8.870907 10.66187 
1 1 1    3   17   43 o   69.578   2.2950   48.739   2.8149   48.366   3.2772   49.790   5.4967   69.294   2.3647   69.862   3.9340 -0.5682983 4.590024 
1 1 1    3   17   44 o   16.547   4.9275   0.9465   2.6586   1.8858   3.1180  -1.5555   5.0888   16.521   6.4813   16.572   7.4238 -0.5135345E-01 9.854923 
1 1 1    3   17   45 o   29.614   5.0202   8.8415   2.7070   7.5834   3.1762   12.182   5.1753   26.360   6.1343   32.868   7.9485 -6.507530 10.04030 
1 1 1    3   17   46 o   22.732   5.5289   4.7129   2.7912   3.6979   3.2725   7.4222   5.3465   19.404   6.8035   26.061   8.7172 -6.656481 11.05788 
1 1 1    3   17   47 o   27.588   5.2826   8.8917   2.8440   9.6668   3.3057   6.6834   5.5797   29.944   5.7243   25.231   8.8800 4.713245 10.56516 
1 1 1    3   17   48 o   92.477   2.1113   85.579   3.4258   84.506   3.9733   88.688   6.7631   91.628   2.1681   93.326   3.6234 -1.698212 4.222534 
1 1 1    3   17   49 o   22.183   5.8447   4.0981   3.1233   3.3949   3.6242   6.1277   6.1572   19.352   7.1217   25.014   9.2695 -5.662773 11.68939 
1 1 1    3   17   50 o   23.578   5.9975   5.3663   3.2738   5.1524   3.7813   6.0063   6.5422   22.099   7.3310   25.057   9.4940 -2.958046 11.99494 
1 1 1    3   17   51 o   36.968   5.7430   17.071   3.6844   18.792   4.2210   11.564   7.5510   42.548   4.9603   31.387   10.360 11.16050 11.48593 
1 1 1    3   17   52 f   77.532   3.1835   59.159   4.0869   56.922   4.5941   67.650   8.9486   74.863   3.0683   80.202   5.5788 -5.338448 6.366916 
1 1 1    3   17   53 o   92.592   2.8188   81.534   4.3241   76.829   4.8402  100.135   9.6237   87.087   2.7789   98.098   4.9052 -11.01080 5.637661 
1 1 1    3   17   54 o   35.871   6.1465   15.273   3.9139   15.938   4.4299   12.905   8.3564   38.942   5.6878   32.800   10.898 6.141376 12.29309 
1 1 1    3   17   55 o   40.490   5.6036   16.244   3.9031   13.737   4.4729   24.242   7.9908   35.342   6.5738   45.638   9.0767 -10.29676 11.20720 
1 1 1    3   17   56 o   44.202   5.3940   22.413   3.8161   22.981   4.3523   20.526   7.9364   47.069   4.6233   41.335   9.7470 5.733860 10.78792 
1 1 1    3   17   57 o   58.113   3.9341   35.176   3.8314   34.804   4.3609   36.433   8.0221   58.277   3.7415   57.950   6.9216 0.3267937 7.868117 
1 1 1    3   17   58 o   33.811   5.6586   13.516   3.6910   14.535   4.6316   11.742   6.1100   36.231   6.6392   31.391   9.1653 4.839890 11.31727 
1 1 1    3   17   59 o   21.337   6.1583   2.9586   4.1635   1.4682   5.6305   4.7566   6.1845   19.514   8.2830   23.161   9.1154 -3.646694 12.31661 
1 1 1    3   17   60 o   68.487   4.0722   50.887   5.5216   45.204   8.0351   55.971   7.6006   64.415   6.2370   72.560   5.2374 -8.145576 8.144381 
1 1 1    3   17   61 o   26.331   7.1745   7.4362   5.3336   10.841   8.2391   4.9802   6.9977   29.257   10.741   23.404   9.5149 5.853636 14.34906 
1 1 1    3   17   62 o   29.294   7.4289   10.351   5.4555   13.622   8.6793   8.2139   7.0144   32.035   11.094   26.552   9.8829 5.482998 14.85783 
1 1 1    3   17   63 o   37.943   7.2370   18.434   5.5575   22.930   8.7921   15.443   7.1721   41.492   10.564   34.394   9.8940 7.097797 14.47404 
1 1 1    3   17   64 o   46.220   12.478   31.023   11.804   31.023   11.804  ?   ?    46.220   12.478  ?   ?       ?      ? 
1 1 1    3   18    0 o  128.758   2.5774  163.306   6.4304  180.971   10.663  153.211   8.0609  134.051   3.9851  123.465   3.2696 0.000000 0.000000 
1 1 1    3   18    1 o  102.642   1.7507  105.726   3.5935  106.503   5.0570  104.932   5.1072  103.026   2.4542  102.257   2.4972 0.7687836 3.501358 
1 1 1    3   18    2 o   97.929   1.7566   96.178   3.4394   99.040   4.9323   93.469   4.7985   99.346   2.4824   96.511   2.4860 2.835251 3.513185 
1 1 1    3   18    3 o   47.413   2.7001   22.647   2.5502   25.486   3.6748   20.010   3.5418   50.293   3.6534   44.533   3.9767 5.760464 5.400107 
1 1 1    3   18    4 f   77.427   1.8918   60.177   2.9288   60.987   4.1975   59.409   4.0884   77.932   2.6931   76.921   2.6575 1.010727 3.783531 
1 1 1    3   18    5 o   39.157   3.4508   15.552   2.6994   14.662   3.8047   16.453   3.8305   38.015   5.0043   40.298   4.7527 -2.283634 6.901521 
1 1 1    3   18    6 o  112.115   1.8013  126.186   4.0383  129.183   5.7224  123.213   5.6998  113.445   2.5221  110.784   2.5725 2.660965 3.602574 
1 1 1    3   18    7 o  120.044   1.8254  144.686   4.3824  144.939   6.1752  144.430   6.2204  120.152   2.5698  119.936   2.5932 0.2157135 3.650815 
1 1 1    3   18    8 o   45.056   3.0886   20.568   2.7771   22.097   3.9248   19.034   3.9301   46.756   4.1971   43.356   4.5324 3.399769 6.177226 
1 1 1    3   18    9 o   34.438   4.1605   12.396   2.7754   13.370   3.7926   11.273   4.0722   36.258   5.2300   32.619   6.4720 3.638229 8.321090 
1 1 1    3   18   10 f   18.217   4.9992   1.7820   2.7684   4.0841   3.7927  -0.8436   4.0503   20.937   7.3258   15.496   6.8046 5.440524 9.998494 
1 1 1    3   18   11 o  132.693   1.8806  176.881   4.9900  177.747   7.0046  175.988   7.1105  133.028   2.6327  132.357   2.6861 0.6716919 3.761174 
1 1 1    3   18   12 o  134.557   1.8794  181.892   5.0557  182.619   7.0591  181.127   7.2441  134.842   2.6176  134.272   2.6976 0.5700073 3.758789 
1 1 1    3   18   13 o   79.690   2.0343   63.679   3.2312   61.984   4.3676   65.729   4.8024   78.536   2.7807   80.845   2.9701 -2.309601 4.068625 
1 1 1    3   18   14 f  111.213   1.8479  123.923   4.0997  120.275   5.5694  128.237   6.0569  109.443   2.5444  112.982   2.6804 -3.538795 3.695798 
1 1 1    3   18   15 o  115.605   1.8563  134.150   4.2846  132.755   5.8755  135.735   6.2616  114.977   2.5551  116.233   2.6935 -1.256416 3.712614 
1 1 1    3   18   16 f   61.356   2.5352   37.694   3.0997   34.020   4.1924   42.124   4.6037   58.079   3.6093   64.634   3.5614 -6.555389 5.070501 
1 1 1    3   18   17 o  126.944   1.8930  161.977   4.8020  163.242   6.6696  160.616   6.9193  127.472   2.6161  126.415   2.7367 1.057068 3.785979 
1 1 1    3   18   18 o  165.538   1.8037  274.022   5.5035  272.063   6.5961  278.509   9.9844  164.713   2.0023  166.363   3.0008 -1.650391 3.607478 
1 1 1    3   18   19 o  112.530   1.6032  125.119   3.1408  123.125   3.6229  131.154   6.3014  110.854   1.6341  114.206   2.7588 -3.352356 3.206408 
1 1 1    3   18   20 o   97.492   1.6596   93.388   2.7762   91.506   3.1764   99.474   5.7131   95.559   1.6620   99.426   2.8731 -3.867035 3.319150 
1 1 1    3   18   21 o   87.955   1.6330   75.681   2.0031   74.908   2.1571   80.523   5.3982   86.496   1.2469   89.413   3.0187 -2.916962 3.266059 
1 1 1    3   18   22 o   27.117   4.2248   7.3811   1.5094   7.3010   1.5991   8.0345   4.5694   26.923   2.9698   27.312   7.9105 -0.3884735 8.449591 
1 1 1    3   18   23 o   66.242   1.9696   43.556   1.8372   43.307   1.9847   45.044   4.8567   65.744   1.5094   66.740   3.6385 -0.9955750 3.939166 
1 1 1    3   18   24 o   45.794   2.7524   21.037   1.7793   20.949   1.9245   21.554   4.6694   45.682   2.1065   45.907   5.0858 -0.2251015 5.504759 
1 1 1    3   18   25 o   30.042   3.8844   7.3954   1.8020   6.3019   1.9633   13.241   4.5394   24.928   3.9379   35.157   6.6969 -10.22840 7.768857 
1 1 1    3   18   26 o   60.860   2.2296   39.110   2.0268   40.048   2.2368   34.804   4.7914   63.190   1.7699   58.531   4.0930 4.658661 4.459286 
1 1 1    3   18   27 o   68.550   2.0536   48.372   2.1576   48.945   2.3894   45.842   5.0218   69.859   1.7102   67.242   3.7341 2.617287 4.107123 
1 1 1    3   18   28 o   31.971   4.3451   13.810   2.0584   15.572   2.2878   6.3199   4.7171   39.288   2.9115   24.655   8.1880 14.63322 8.690261 
1 1 1    3   18   29 o   24.788   4.7248   6.5650   2.0661   6.6436   2.3017   6.2389   4.6882   25.082   4.7606   24.493   8.1629 0.5885468 9.449660 
1 1 1    3   18   30 o   96.315   1.6996   92.454   2.7087   91.753   3.0608   94.986   5.8169   95.652   1.5999   96.978   2.9991 -1.326149 3.399155 
1 1 1    3   18   31 o   22.547   4.6512   5.9248   2.1663   6.8821   2.4432   2.4066   4.6840   25.475   4.9728   19.620   7.8617 5.855471 9.302433 
1 1 1    3   18   32 o   51.576   2.6813   26.445   2.2918   25.983   2.5867   28.130   4.9429   50.784   2.5468   52.368   4.7194 -1.583965 5.362675 
1 1 1    3   18   33 o   70.569   2.0532   49.844   2.4522   49.445   2.7973   51.168   5.0966   70.151   1.9938   70.987   3.5898 -0.8362274 4.106344 
1 1 1    3   18   34 o  106.165   1.6992  110.886   3.0777  108.542   3.5119  118.649   6.3899  103.997   1.6885  108.334   2.9492 -4.337517 3.398305 
1 1 1    3   18   35 o   39.625   3.5771   16.465   2.3947   16.689   2.7490   15.759   4.8765   40.548   3.3898   38.702   6.3001 1.845734 7.154115 
1 1 1    3   18   36 o   85.702   1.8802   73.894   2.7531   73.679   3.1577   74.578   5.6217   85.646   1.8435   85.758   3.2777 -0.1118240 3.760494 
1 1 1    3   18   37 o   32.146   4.5173   11.272   2.4459   11.473   2.8092   10.645   4.9731   33.491   4.1939   30.800   8.0022 2.691801 9.034602 
1 1 1    3   18   38 o   80.494   1.9950   63.291   2.7295   61.406   3.1037   69.721   5.7336   78.155   1.9856   82.833   3.4609 -4.678436 3.990059 
1 1 1    3   18   39 o   77.225   2.1275   62.237   2.7739   63.949   3.1912   56.945   5.6107   79.739   2.0010   74.710   3.7550 5.029846 4.254926 
1 1 1    3   18   40 o   68.873   2.2801   45.744   2.7172   43.500   3.1039   53.106   5.6216   65.683   2.3628   72.063   3.9004 -6.380661 4.560279 
1 1 1    3   18   41 f   32.459   4.8293   12.119   2.6325   12.742   3.0042   10.057   5.4637   35.231   4.2637   29.688   8.6667 5.542927 9.658685 
1 1 1    3   18   42 o   20.095   6.6126   4.1771   3.0765   4.1771   3.0765  ?   ?    20.095   6.6126  ?   ?       ?      ? 
1 1 1    3   18   43 o   50.882   3.2504   25.363   2.8563   24.165   3.2631   29.291   5.9071   48.779   3.3448   52.985   5.5744 -4.205730 6.500840 
1 1 1    3   18   44 o   47.406   3.7440   23.793   2.9413   24.137   3.3520   22.644   6.1324   48.706   3.4411   46.105   6.6505 2.600208 7.487966 
1 1 1    3   18   45 o   33.548   5.1623   13.731   2.9629   15.011   3.3854   9.5436   6.1246   38.175   4.4341   28.920   9.3239 9.254826 10.32458 
1 1 1    3   18   46 o   54.517   3.3303   29.604   3.1564   28.457   3.6256   33.195   6.4153   52.854   3.4298   56.179   5.7096 -3.325668 6.660586 
1 1 1    3   18   47 o   51.723   3.5531   26.725   3.2114   25.532   3.6951   30.409   6.4918   49.951   3.6987   53.495   6.0678 -3.543369 7.106218 
1 1 1    3   18   48 o   22.274   5.8121   2.4096   3.2452  -0.1856   3.7578   10.022   6.4361   15.162   6.6067   29.386   9.5643 -14.22398 11.62430 
1 1 1    3   18   49 o   84.752   2.4380   75.887   3.6364   79.281   4.2920   67.255   6.8457   88.631   2.4213   80.874   4.2323 7.756699 4.875944 
1 1 1    3   18   50 o   34.741   5.4222   12.392   3.3989   10.438   4.0030   17.438   6.4339   30.639   6.7162   38.844   8.5144 -8.205235 10.84450 
1 1 1    3   18   51 o   58.027   3.4848   36.080   3.5579   37.332   4.1938   32.866   6.7209   60.469   3.4677   55.585   6.0456 4.884247 6.969549 
1 1 1    3   18   52 o   30.867   5.6117   11.728   3.5163   13.553   4.1540   7.1165   6.6041   35.767   5.8071   25.966   9.6044 9.801020 11.22349 
1 1 1    3   18   53 f   72.913   2.8551   53.469   3.7514   51.829   4.4057   57.794   7.1539   71.369   3.0866   74.457   4.8041 -3.087852 5.710184 
1 1 1    3   18   54 o   27.250   6.3063   8.2968   3.6892   8.1769   4.3064   8.6275   7.1516   26.772   7.6554   27.729   10.024 -0.9569950 12.61257 
1 1 1    3   18   55 o   39.442   6.9824   16.734   4.8566   14.038   5.5385   25.704   10.103   34.577   8.1355   44.307   11.350 -9.729893 13.96485 
1 1 1    3   18   56 o   18.245   5.9042  -3.6247   4.8936  -8.0255   6.4395   2.3905   7.5287   14.751   7.1336   21.739   9.4101 -6.988194 11.80843 
1 1 1    3   18   57 o   32.930   7.0115   13.424   4.9581   11.165   6.4657   16.648   7.7245   29.947   9.5726   35.914   10.248 -5.967718 14.02310 
1 1 1    3   18   58 o   29.719   6.9852   10.295   5.0959   5.3282   6.7180   17.025   7.8203   23.465   9.4099   35.973   10.326 -12.50818 13.97038 
1 1 1    3   18   59 o   47.893   6.5557   26.750   5.8490   21.832   7.2052   36.254   10.016   42.135   8.8332   53.651   9.6893 -11.51611 13.11141 
1 1 1    3   18   60 o   21.273   9.9272  -3.1630   10.363  -3.1630   10.363  ?   ?    21.273   9.9272  ?   ?       ?      ? 
1 1 1    3   19    0 o   57.702   3.3806   33.289   3.6993   37.889   6.3120   30.882   4.5656   60.515   5.2923   54.888   4.2079 0.000000 0.000000 
1 1 1    3   19    1 o   89.389   1.7669   80.338   3.1587   80.303   4.4688   80.373   4.4654   89.369   2.5002   89.408   2.4972 -0.3928375E-01 3.533706 
1 1 1    3   19    2 o   74.610   1.9031   56.021   2.8396   55.290   4.0128   56.753   4.0188   74.121   2.7069   75.100   2.6757 -0.9794006 3.806115 
1 1 1    3   19    3 o   40.197   3.1273   16.435   2.5137   16.469   3.5933   16.402   3.5177   40.232   4.4657   40.163   4.3793 0.6856537E-01 6.254652 
1 1 1    3   19    4 o   47.248   2.7009   22.658   2.5466   21.360   3.6454   23.895   3.5590   45.899   3.9711   48.597   3.6618 -2.697098 5.401717 
1 1 1    3   19    5 o   45.274   2.8661   20.847   2.5884   19.444   3.6994   22.192   3.6229   43.750   4.2279   46.799   3.8708 -3.048416 5.732194 
1 1 1    3   19    6 o   41.169   3.0994   17.233   2.5515   17.624   3.6508   16.860   3.5675   41.625   4.3853   40.713   4.3812 0.9121819 6.198874 
1 1 1    3   19    7 o  122.295   1.7667  150.314   4.3198  153.771   6.2097  147.072   6.0132  123.653   2.5109  120.937   2.4861 2.716743 3.533477 
1 1 1    3   19    8 o   72.626   1.9773   53.100   2.8714   54.061   4.1186   52.190   4.0053   73.263   2.8108   71.989   2.7819 1.273727 3.954699 
1 1 1    3   19    9 o   67.333   2.0944   45.665   2.8190   47.001   4.0646   44.426   3.9132   68.279   2.9765   66.387   2.9473 1.891678 4.188759 
1 1 1    3   19   10 o   33.651   4.0177   11.992   2.6016   9.7214   3.7180   14.170   3.6417   30.076   6.3752   37.227   4.8912 -7.150934 8.035378 
1 1 1    3   19   11 o   49.069   2.8170   24.426   2.7611   24.126   3.8016   24.762   4.0169   48.765   3.8979   49.373   4.0679 -0.6077614 5.633952 
1 1 1    3   19   12 o   54.669   2.6225   30.289   2.8652   30.313   3.9764   30.264   4.1320   54.706   3.6343   54.633   3.7817 0.7350159E-01 5.244906 
1 1 1    3   19   13 o   40.520   3.4725   16.722   2.8049   15.019   3.8225   18.708   4.1286   38.281   4.9927   42.758   4.8278 -4.477070 6.945090 
1 1 1    3   19   14 o   44.998   3.1989   20.841   2.8534   22.638   3.9081   18.789   4.1760   47.167   4.1428   42.829   4.8753 4.338730 6.397716 
1 1 1    3   19   15 o   57.374   2.5964   33.542   2.9594   35.073   4.0202   31.731   4.3725   58.864   3.4148   55.884   3.9121 2.980251 5.192791 
1 1 1    3   19   16 o   85.791   1.9713   74.139   3.3704   73.360   4.5675   75.069   4.9940   85.325   2.6766   86.257   2.8948 -0.9323120 3.942583 
1 1 1    3   19   17 f   36.611   4.2690   14.835   2.9071   18.542   3.9165   10.286   4.3382   42.573   4.5997   30.649   7.1930 11.92419 8.537954 
1 1 1    3   19   18 f   95.869   1.9148   92.614   3.6629   92.101   5.0073   93.205   5.3722   95.608   2.6187   96.129   2.7943 -0.5215454 3.829535 
1 1 1    3   19   19 o   94.699   1.9254   90.560   3.6410   94.177   5.0805   86.741   5.2205   96.672   2.6277   92.725   2.8150 3.947220 3.850890 
1 1 1    3   19   20 o   29.426   3.8943   7.9916   1.6041   7.5436   1.7236   10.893   4.3859   27.312   3.1553   31.541   7.1209 -4.228571 7.788685 
1 1 1    3   19   21 o   81.062   1.7361   65.597   2.3136   65.170   2.6086   67.169   5.0088   80.607   1.6181   81.517   3.0722 -0.9097977 3.472285 
1 1 1    3   19   22 o   68.160   2.0038   45.563   2.2735   44.530   2.5664   49.329   4.9005   66.587   1.9271   69.734   3.5137 -3.147331 4.007522 
1 1 1    3   19   23 o   23.055   3.8924   7.7849   1.4307   8.6314   1.5033  -0.3521   4.6609   29.264   2.5685   16.846   7.3488 12.41832 7.784772 
1 1 1    3   19   24 f   72.113   1.9174   53.390   1.9906   53.808   2.1683   51.152   5.0214   73.254   1.4800   70.971   3.5376 2.282959 3.834713 
1 1 1    3   19   25 f   37.199   3.6420   15.084   1.8591   15.363   2.0290   13.628   4.6418   39.026   2.5996   35.372   6.8042 3.653866 7.283902 
1 1 1    3   19   26 o   67.498   2.0539   47.920   2.1103   49.005   2.3399   43.192   4.8855   69.875   1.6743   65.121   3.7511 4.754295 4.107838 
1 1 1    3   19   27 o   37.347   3.7257   15.501   1.9649   15.963   2.1656   13.348   4.6737   39.761   2.7233   34.933   6.9359 4.828117 7.451366 
1 1 1    3   19   28 o   24.865   4.5826   6.5380   2.1934   6.5380   2.1934  ?   ?    24.865   4.5826  ?   ?       ?      ? 
1 1 1    3   19   29 o   29.933   4.4150   12.040   2.0838   13.564   2.3111   5.4137   4.8186   36.591   3.1579   23.275   8.2461 13.31574 8.830090 
1 1 1    3   19   30 o   75.458   2.0100   58.461   2.4148   59.067   2.7045   56.077   5.3630   76.692   1.7632   74.225   3.6127 2.467583 4.020014 
1 1 1    3   19   31 o   67.170   2.2060   44.932   2.3688   44.395   2.6420   47.132   5.3487   66.441   1.9883   67.899   3.9387 -1.458107 4.412082 
1 1 1    3   19   32 o  110.245   1.7339  122.030   3.1829  121.551   3.6093  123.702   6.7500  110.031   1.6401  110.460   3.0554 -0.4287262 3.467772 
1 1 1    3   19   33 o   54.563   2.7002   28.561   2.4018   27.299   2.6788   33.731   5.4234   51.994   2.5761   57.133   4.7463 -5.138950 5.400342 
1 1 1    3   19   34 o   20.515   5.0548   4.3503   2.3948   5.0803   2.6776   1.4324   5.3534   21.641   5.9880   19.389   8.1454 2.252052 10.10958 
1 1 1    3   19   35 o   39.500   4.1380   16.872   2.5095   17.105   2.8181   15.980   5.5156   41.025   3.4346   37.976   7.5297 3.049255 8.276013 
1 1 1    3   19   36 o  100.079   1.8813   99.289   3.1670   97.741   3.5965  104.636   6.6831   98.634   1.8232  101.524   3.2914 -2.889587 3.762600 
1 1 1    3   19   37 o   22.606   4.9053   6.0713   2.6608   8.0113   3.0167  -0.7252   5.6465   27.187   5.7276   18.024   7.9651 9.163458 9.810570 
1 1 1    3   19   38 o   46.902   3.6145   23.254   2.8107   23.591   3.2035   22.130   5.8586   48.167   3.3254   45.636   6.4188 2.531509 7.229067 
1 1 1    3   19   39 o   46.391   4.3070   24.945   2.9583   26.343   3.3314   19.733   6.4334   50.903   3.2723   41.878   7.9681 9.024372 8.613921 
1 1 1    3   19   40 o   79.461   2.8288   67.599   3.8125   70.437   4.4175   59.316   7.5481   83.446   2.6469   75.477   5.0003 7.969254 5.657639 
1 1 1    3   19   41 o   32.629   5.9247   10.558   3.2500   9.2941   3.6112   15.944   7.4552   28.983   6.4011   36.275   9.9717 -7.291986 11.84945 
1 1 1    3   19   42 o   50.138   4.3486   27.638   3.3873   28.308   3.7914   24.985   7.5404   52.655   3.6003   47.622   7.9170 5.032955 8.697143 
1 1 1    3   19   43 o   40.404   4.8760   14.604   3.4087   11.644   3.8540   25.239   7.3053   32.718   6.1165   48.090   7.5954 -15.37204 9.751967 
1 1 1    3   19   44 o   22.587   5.8520   5.2083   3.4531   6.7013   3.9418   0.2814   7.1606   24.523   7.4119   20.651   9.0580 3.872032 11.70401 
1 1 1    3   19   45 o   25.686   5.8070   7.9081   3.5366   9.8487   4.0737   1.9687   7.1266   29.613   6.9835   21.759   9.2798 7.853827 11.61394 
1 1 1    3   19   46 o   19.932   5.8979   1.3620   3.4867   0.2312   4.0345   4.6988   6.9305   16.037   6.9145   23.827   9.5566 -7.790159 11.79573 
1 1 1    3   19   47 o   82.866   2.7055   74.283   3.8000   78.226   4.4165   63.042   7.4570   87.942   2.5110   77.790   4.7930 10.15260 5.410942 
1 1 1    3   19   48 o   43.557   5.0463   22.007   3.5614   23.056   4.1152   18.878   7.1077   47.204   4.3590   39.911   9.1028 7.293404 10.09267 
1 1 1    3   19   49 o   61.128   4.0851   37.835   4.2027   36.293   4.7594   43.294   8.9551   59.361   4.0088   62.894   7.1192 -3.533176 8.170263 
1 1 1    3   19   50 o   20.633   6.1890   2.5124   4.2674   4.2014   4.8582  -3.1923   8.9284   21.099   8.1284   20.168   9.3352 0.9305210 12.37806 
1 1 1    3   19   51 o   14.967   5.1515  -6.6595   4.2371  -4.7057   4.8085 -13.4460   8.9618   13.640   6.4854   16.294   8.0058 -2.653997 10.30310 
1 1 1    3   19   52 o   25.976   6.6157   8.0712   4.3386   9.5451   4.8686   2.3856   9.5624   28.302   8.1551   23.650   10.419 4.651869 13.23137 
1 1 1    3   19   53 o   42.313   5.5827   19.717   4.5165   15.750   5.6355   26.841   7.5515   36.382   7.9636   48.245   7.8262 -11.86333 11.16548 
1 1 1    3   19   54 o   59.553   4.3006   40.229   4.7927   43.875   6.0326   33.989   7.8917   64.415   4.6826   54.692   7.2148 9.723534 8.601154 
1 1 1    3   19   55 o   32.319   10.949   14.180   8.4346   14.180   8.4346  ?   ?    32.319   10.949  ?   ?       ?      ? 
1 1 1    3   20    0 o   15.224   6.5003   2.7536   3.5466   1.3553   5.8429   3.5694   4.4629   14.634   9.3256   15.814   9.0581 0.000000 0.000000 
1 1 1    3   20    1 o   20.755   4.7764   3.9577   2.5144   7.1645   3.5774   0.8269   3.5348   25.566   6.8545   15.943   6.6537 9.623715 9.552799 
1 1 1    3   20    2 o   79.778   1.8595   64.180   2.9637   68.362   4.2357   60.169   4.1484   82.338   2.5721   77.218   2.6862 5.120560 3.719039 
1 1 1    3   20    3 o   45.185   2.8495   20.846   2.5738   20.294   3.6606   21.386   3.6196   44.576   4.1060   45.794   3.9521 -1.218189 5.699020 
1 1 1    3   20    4 o   57.279   2.3240   33.263   2.6619   33.160   3.7954   33.362   3.7344   57.185   3.3185   57.374   3.2545 -0.1884193 4.648015 
1 1 1    3   20    5 o   32.695   3.9584   11.285   2.5208   12.609   3.5982   10.008   3.5326   34.920   5.1521   30.470   6.0109 4.449759 7.916743 
1 1 1    3   20    6 o   20.242   4.9871   3.9554   2.5333   2.5941   3.6569   5.2114   3.5127   18.317   7.0531   22.167   7.0527 -3.850737 9.974257 
1 1 1    3   20    7 o   30.309   4.3911   9.8639   2.6193   12.732   3.7732   7.1960   3.6389   35.027   5.3860   25.591   6.9366 9.436626 8.782126 
1 1 1    3   20    8 o   62.635   2.2630   39.669   2.8281   43.692   4.0965   36.006   3.9091   65.683   3.1184   59.587   3.2802 6.096153 4.525912 
1 1 1    3   20    9 o   29.434   4.4475   9.4266   2.5923   7.1036   3.7199   11.620   3.6143   25.417   7.0665   33.451   5.4023 -8.034962 8.894971 
1 1 1    3   20   10 o   84.118   1.8702   71.322   3.1443   74.809   4.5339   68.091   4.3645   86.100   2.6329   82.136   2.6568 3.963623 3.740444 
1 1 1    3   20   11 o   20.056   5.1185   3.7263   2.6389   4.4439   3.8367   3.0821   3.6352   21.148   7.3712   18.965   7.1035 2.183310 10.23696 
1 1 1    3   20   12 o   32.662   4.2095   11.297   2.6818   13.151   3.9070   9.6461   3.6877   35.569   5.4921   29.755   6.3811 5.814087 8.419077 
1 1 1    3   20   13 o   45.937   2.9766   21.607   2.7288   19.892   3.8428   23.352   3.8756   44.059   4.3610   47.816   4.0526 -3.757107 5.953292 
1 1 1    3   20   14 o   64.355   2.2637   41.962   2.9128   43.394   4.1434   40.562   4.0956   65.451   3.1653   63.260   3.2371 2.191017 4.527431 
1 1 1    3   20   15 f   64.805   2.3655   42.681   3.0603   40.238   4.3645   45.043   4.2921   62.944   3.4670   66.666   3.2191 -3.722832 4.731048 
1 1 1    3   20   16 o   49.605   3.0854   25.248   3.0577   25.940   4.2662   24.517   4.3846   50.339   4.2374   48.870   4.4860 1.468929 6.170881 
1 1 1    3   20   17 o   76.979   2.1821   59.982   3.3573   59.076   4.6495   60.969   4.8528   76.385   3.0435   77.573   3.1279 -1.187286 4.364222 
1 1 1    3   20   18 o   35.933   4.3009   13.742   3.0155   12.337   4.2017   15.234   4.3304   33.678   6.4688   38.188   5.6698 -4.510059 8.601847 
1 1 1    3   20   19 o   25.687   5.1698   7.3455   3.0032   10.512   4.0716   3.5675   4.4477   30.884   6.7765   20.491   7.8093 10.39254 10.33954 
1 1 1    3   20   20 o   86.437   2.0803   75.713   3.5917   76.845   4.9782   74.484   5.1871   87.142   2.8564   85.731   3.0252 1.410759 4.160618 
1 1 1    3   20   21 o   47.840   3.3021   23.708   3.1477   25.215   4.3730   22.088   4.5344   49.503   4.4169   46.178   4.9097 3.324768 6.604105 
1 1 1    3   20   22 o   62.458   2.6457   39.641   3.2965   36.155   4.5039   43.663   4.8379   59.499   3.7848   65.417   3.6977 -5.918163 5.291329 
1 1 1    3   20   23 o   42.681   2.9229   17.257   1.9767   16.418   2.1819   21.098   4.6691   40.304   2.7068   45.058   5.1813 -4.754036 5.845707 
1 1 1    3   20   24 o   51.753   2.6398   26.940   2.2595   26.650   2.5528   27.988   4.8553   51.399   2.4833   52.107   4.6590 -0.7075768 5.279552 
1 1 1    3   20   25 o   23.658   5.1060   5.4238   2.3109   4.7836   2.6272   7.6126   4.8580   21.052   5.9665   26.264   8.2877 -5.211533 10.21200 
1 1 1    3   20   26 o   33.545   4.2965   13.340   1.8831   13.853   2.0316   10.209   5.0171   37.027   2.7434   30.063   8.1433 6.964762 8.592949 
1 1 1    3   20   27 o   85.784   1.8294   73.441   2.4028   72.973   2.6479   75.624   5.7179   85.278   1.5525   86.291   3.3132 -1.012627 3.658878 
1 1 1    3   20   28 o   51.289   3.0283   30.433   2.1576   32.100   2.3676   22.271   5.2397   56.474   2.0962   46.105   5.6824 10.36844 6.056674 
1 1 1    3   20   29 o   57.653   2.6709   33.958   2.2583   33.961   2.4671   33.943   5.6099   58.078   2.1239   57.229   4.9013 0.8490601 5.341722 
1 1 1    3   20   30 o   40.756   3.6427   15.457   2.2375   14.580   2.4323   20.287   5.7066   37.884   3.2102   43.628   6.5401 -5.744019 7.285461 
1 1 1    3   20   31 o   42.932   3.7339   19.446   2.3196   19.548   2.5326   18.916   5.7784   43.925   2.8829   41.940   6.8888 1.984112 7.467725 
1 1 1    3   20   32 o   18.881   5.3011   2.1187   2.3277   1.6598   2.5441   4.4761   5.7665   15.098   5.8685   22.665   8.8299 -7.567363 10.60220 
1 1 1    3   20   33 o   27.567   5.3583   7.1005   2.4236   6.2715   2.6449   11.444   6.0536   23.958   5.6123   31.176   9.1294 -7.217682 10.71653 
1 1 1    3   20   34 o   28.104   5.2587   8.8239   2.5682   9.0291   2.8212   7.8314   6.2046   29.500   4.7817   26.708   9.3676 2.791647 10.51746 
1 1 1    3   20   35 o   25.640   5.6623   5.8635   2.6789   4.7528   2.9730   10.659   6.1775   21.002   6.4551   30.278   9.3047 -9.275351 11.32452 
1 1 1    3   20   36 o   24.037   5.7336   5.7918   2.8218   5.5436   3.1584   6.7738   6.2818   22.494   6.5966   25.581   9.3797 -3.087070 11.46710 
1 1 1    3   20   37 o   61.395   3.1651   40.875   3.0958   42.295   3.4969   35.729   6.6569   64.630   2.7053   58.161   5.7229 6.469097 6.330106 
1 1 1    3   20   38 o   30.009   5.7434   9.7315   3.0803   9.2566   3.4745   11.475   6.6580   28.986   6.1767   31.031   9.6848 -2.045473 11.48687 
1 1 1    3   20   39 o   81.632   2.5472   66.147   3.4776   64.540   3.9344   71.882   7.4351   79.915   2.4616   83.348   4.4603 -3.432899 5.094474 
1 1 1    3   20   40 o   71.793   2.8649   51.839   3.4991   50.742   3.9925   55.469   7.2663   70.727   2.8225   72.860   4.9865 -2.132881 5.729892 
1 1 1    3   20   41 o   23.164   6.1350   3.8272   3.4353   2.0347   3.9437   9.4656   6.9944   17.779   7.1765   28.548   9.9524 -10.76919 12.27001 
1 1 1    3   20   42 o   35.578   6.3779   13.043   3.8948   11.404   4.3745   19.312   8.5547   31.825   7.0592   39.331   10.624 -7.506174 12.75577 
1 1 1    3   20   43 o   66.391   4.0567   51.052   4.4431   55.417   5.1761   38.830   8.6615   73.541   3.5191   59.241   7.3104 14.30003 8.113299 
1 1 1    3   20   44 o   24.130   6.6845   5.2445   4.0858   4.1968   4.6538   8.7683   8.5347   20.839   7.9746   27.421   10.730 -6.582439 13.36898 
1 1 1    3   20   45 o   19.374   6.1217   0.1000   4.1202  -0.4895   4.6958   2.0720   8.5881   16.228   7.2055   22.520   9.8984 -6.292288 12.24332 
1 1 1    3   20   46 o   26.979   6.9116   7.2782   4.1770   5.7870   4.7403   12.458   8.8350   22.977   8.1749   30.981   11.147 -8.003725 13.82313 
1 1 1    3   20   47 o   38.228   6.3823   18.772   4.2481   19.534   4.7834   15.928   9.2421   42.560   5.6196   33.896   11.461 8.664349 12.76468 
1 1 1    3   20   48 o   34.363   6.4976   15.943   4.3396   17.132   4.8486   11.157   9.7292   39.487   6.1395   29.240   11.453 10.24736 12.99514 
1 1 1    3   20   49 o   43.747   6.7728   23.867   5.1938   23.753   6.0059   24.203   10.343   46.297   6.4863   41.197   11.892 5.099964 13.54553 
1 1 1    3   21    0 o   30.016   6.4198   11.685   3.6592   17.477   5.4425   6.9065   4.9433   39.080   7.8428   20.952   10.166 0.000000 0.000000 
1 1 1    3   21    1 o   65.768   2.1382   43.801   2.8123   44.412   3.9926   43.199   3.9620   66.226   3.0144   65.311   3.0332 0.9155426 4.276325 
1 1 1    3   21    2 o   80.558   1.8898   65.541   3.0446   65.145   4.3226   65.932   4.2890   80.310   2.6912   80.805   2.6539 -0.4945602 3.779651 
1 1 1    3   21    3 o   63.737   2.1995   41.161   2.8032   41.493   4.0116   40.844   3.9188   63.981   3.1350   63.492   3.0860 0.4889259 4.399060 
1 1 1    3   21    4 o   97.171   1.8019   95.291   3.5010   93.815   4.9804   96.732   4.9224   96.415   2.5828   97.926   2.5133 -1.511177 3.603832 
1 1 1    3   21    5 o   27.478   4.8536   8.4029   2.6850   6.8324   3.8819   9.8435   3.7177   24.931   7.3139   30.025   6.3826 -5.094608 9.707251 
1 1 1    3   21    6 o   47.686   2.8787   23.347   2.7345   21.615   3.9371   24.961   3.8008   45.913   4.2876   49.459   3.8423 -3.546352 5.757346 
1 1 1    3   21    7 o   80.853   1.9501   66.049   3.1512   62.743   4.4220   69.460   4.4916   78.782   2.8065   82.923   2.7083 -4.140099 3.900167 
1 1 1    3   21    8 o   78.811   1.9916   62.779   3.1388   64.207   4.4800   61.402   4.3990   79.692   2.8108   77.929   2.8224 1.763260 3.983290 
1 1 1    3   21    9 o   87.545   1.9309   77.237   3.3763   82.059   4.9248   72.960   4.6377   90.116   2.7325   84.974   2.7289 5.141716 3.861756 
1 1 1    3   21   10 o   27.148   5.0352   8.1732   2.7772   9.0571   3.9669   7.3234   3.8895   28.581   6.9884   25.714   7.2507 2.867508 10.07033 
1 1 1    3   21   11 o   45.601   3.1658   21.411   2.8850   20.680   4.1100   22.120   4.0506   44.802   4.5868   46.401   4.3648 -1.598637 6.331691 
1 1 1    3   21   12 o   59.902   2.5867   36.690   3.0890   33.923   4.4160   39.342   4.3226   57.628   3.8315   62.177   3.4760 -4.548779 5.173317 
1 1 1    3   21   13 o   64.269   2.4473   42.040   3.1452   42.023   4.4860   42.056   4.4108   64.246   3.4913   64.292   3.4303 -0.4558563E-01 4.894531 
1 1 1    3   21   14 o   39.780   3.8492   16.477   3.0496   18.666   4.4375   14.517   4.1981   42.339   5.2404   37.222   5.6394 5.117229 7.698333 
1 1 1    3   21   15 o   59.714   2.7671   36.425   3.2936   40.693   4.7596   32.502   4.5625   63.114   3.7706   56.314   4.0510 6.800076 5.534259 
1 1 1    3   21   16 o   91.601   2.1120   84.929   3.8663   88.364   5.6031   81.808   5.3417   93.361   3.0008   89.842   2.9728 3.518829 4.224026 
1 1 1    3   21   17 o   48.473   3.4203   24.337   3.3153   24.822   4.7438   23.875   4.6350   48.941   4.8465   48.005   4.8277 0.9363060 6.840672 
1 1 1    3   21   18 o   24.322   5.4732   5.9956   3.3283   1.6571   4.7489   10.184   4.6659   18.669   7.7468   29.975   7.7338 -11.30675 10.94646 
1 1 1    3   21   19 o   31.113   5.4247   10.952   3.3872   13.271   4.8756   8.7887   4.7091   34.423   7.3034   27.804   8.0232 6.618279 10.84948 
1 1 1    3   21   20 o   94.526   2.2293   90.870   4.2126   88.124   5.9751   93.583   5.9400   93.077   3.2098   95.974   3.0946 -2.896805 4.458588 
1 1 1    3   21   21 o   85.681   2.4044   74.801   4.1186   77.437   5.9199   72.328   5.7337   87.144   3.3966   84.217   3.4041 2.927414 4.808861 
1 1 1    3   21   22 f   53.182   3.6066   29.487   3.8303   31.829   5.5251   27.321   5.3148   55.255   4.9996   51.108   5.1995 4.147228 7.213258 
1 1 1    3   21   23 o   62.657   3.2452   40.726   4.0550   38.071   5.8108   43.247   5.6615   60.564   4.7973   64.751   4.3717 -4.187027 6.490438 
1 1 1    3   21   24 o   58.623   3.6617   35.845   4.2907   37.207   6.0699   34.484   6.0661   59.783   5.0766   57.462   5.2783 2.320686 7.323392 
1 1 1    3   21   25 o   41.973   5.3480   19.623   4.3114   14.081   5.9890   25.584   6.2117   34.895   8.6206   49.052   6.3317 -14.15747 10.69606 
1 1 1    3   21   26 o   45.494   4.8856   22.292   4.4442   21.776   6.2065   22.835   6.3667   44.957   6.9027   46.031   6.9158 -1.073719 9.771167 
1 1 1    3   21   27 o   47.980   4.8195   24.930   4.5962   25.988   6.2654   23.696   6.7630   49.318   6.3521   46.642   7.2499 2.675346 9.638989 
1 1 1    3   21   28 o   52.907   4.5705   30.245   4.7880   32.296   6.5012   27.813   7.0780   55.187   5.8902   50.628   6.9902 4.558716 9.140942 
1 1 1    3   21   29 o   58.661   3.7779   36.790   3.9298   37.680   4.6407   34.536   7.3884   60.615   3.8280   56.708   6.5144 3.906540 7.555835 
1 1 1    3   21   30 o   61.858   3.7025   41.401   4.2219   43.955   5.1755   36.321   7.2994   65.411   3.9561   58.305   6.2597 7.105705 7.405072 
1 1 1    3   21   31 o   73.109   3.3514   56.435   4.8070   61.557   6.4183   49.890   7.2546   77.273   4.1530   68.944   5.2612 8.329041 6.702795 
1 1 1    3   21   32 o   37.280   5.6574   16.538   3.9044   17.913   4.7317   13.603   6.9117   41.090   5.7578   33.471   9.7402 7.619213 11.31474 
1 1 1    3   21   33 o   78.713   2.7974   62.341   3.9883   60.503   4.7007   67.065   7.5349   77.132   3.0472   80.294   4.6920 -3.162476 5.594703 
1 1 1    3   21   34 o   81.102   3.2456   66.658   4.5202   65.110   5.1799   71.601   9.2554   79.929   3.2403   82.276   5.6246 -2.347710 6.491213 
1 1 1    3   21   35 o   45.418   5.6616   23.206   4.2485   22.936   4.8717   24.063   8.6815   46.644   5.2222   44.193   10.047 2.450207 11.32314 
1 1 1    3   21   36 o   38.113   6.1733   17.503   4.1757   17.659   4.8135   17.029   8.3946   40.385   5.9596   35.842   10.813 4.542740 12.34669 
1 1 1    3   21   37 o   36.956   6.2921   14.027   4.2713   9.9080   4.9727   25.618   8.3412   28.627   8.2395   45.285   9.5119 -16.65819 12.58428 
1 1 1    3   21   38 o   51.926   4.5412   27.057   4.4133   22.868   5.2414   37.262   8.1811   46.108   5.6839   57.744   7.0839 -11.63609 9.082299 
1 1 1    3   21   39 o   16.068   5.3952  -5.1931   4.3359  -5.8735   5.3138  -3.8376   7.5004   13.976   6.6938   18.160   8.4632 -4.183367 10.79037 
1 1 1    3   21   40 o   60.513   3.9120   37.745   4.5431   33.746   5.5742   45.656   7.8407   56.383   4.9432   64.643   6.0647 -8.260086 7.824051 
1 1 1    3   21   41 o   27.323   6.6850   9.3648   4.4226   10.097   5.4554   7.9609   7.5538   28.541   8.7384   26.105   10.119 2.436201 13.37007 
1 1 1    3   21   42 o   22.849   6.4493   5.0889   4.4721   6.5568   5.4815   2.1667   7.7340   24.018   8.7662   21.680   9.4620 2.338179 12.89867 
1 1 1    3   22    0 o   50.233   4.3442   27.085   4.2543   27.753   5.9917   26.405   6.0417   50.952   6.0212   49.513   6.2636 0.000000 0.000000 
1 1 1    3   22    1 o   45.783   3.3000   21.669   3.0140   19.659   4.1926   23.818   4.3359   43.538   4.8149   48.027   4.5140 -4.489677 6.599974 
1 1 1    3   22    2 o   39.710   3.7893   16.533   2.9945   18.427   4.2478   14.661   4.2222   42.076   5.0477   37.345   5.6530 4.731365 7.578649 
1 1 1    3   22    3 o   51.493   2.9677   27.328   3.0459   24.869   4.3161   29.768   4.2992   49.112   4.3941   53.874   3.9900 -4.762276 5.935302 
1 1 1    3   22    4 o   49.115   3.0862   24.825   3.0262   26.973   4.3674   22.842   4.1969   51.188   4.2661   47.042   4.4608 4.145832 6.172381 
1 1 1    3   22    5 o   45.259   3.3961   21.251   3.0738   21.365   4.3770   21.141   4.3177   45.371   4.8236   45.146   4.7818 0.2242355 6.792149 
1 1 1    3   22    6 o   48.117   3.3846   24.176   3.1969   18.775   4.4628   29.870   4.5818   42.375   5.2658   53.859   4.2535 -11.48365 6.769124 
1 1 1    3   22    7 o   28.123   5.3538   8.7631   3.1925   5.6361   4.3599   12.378   4.6875   23.041   7.8719   33.205   7.2584 -10.16399 10.70753 
1 1 1    3   22    8 o   32.122   5.1514   11.641   3.2338   12.028   4.4440   11.204   4.7146   32.829   6.9781   31.415   7.5799 1.414406 10.30285 
1 1 1    3   22    9 o   52.489   3.2579   28.530   3.4172   28.132   4.7247   28.967   4.9485   52.135   4.5312   52.842   4.6823 -0.7069435 6.515798 
1 1 1    3   22   10 o   18.654   5.5008   1.5961   3.4228   2.1666   4.7978   1.0048   4.8846   19.163   7.8491   18.146   7.7090 1.016998 11.00167 
1 1 1    3   22   11 o   43.600   3.9197   20.025   3.4176   20.015   4.8675   20.035   4.7996   43.572   5.5856   43.628   5.5006 -0.5639648E-01 7.839345 
1 1 1    3   22   12 o   20.844   5.6907   3.6551   3.4173   2.1481   5.0104   4.9659   4.6728   19.413   7.9979   22.276   8.0974 -2.863749 11.38134 
1 1 1    3   22   13 o   15.338   6.9989   0.0000   0.0000  ?   ?   -2.3486   4.8107  ?   ?    15.338   6.9989      ?      ? 
1 1 1    3   22   14 o   17.965   5.4838  -0.6898   3.7435   3.3201   5.5418  -4.0552   5.0770   21.207   8.5292   14.723   6.8951 6.484418 10.96763 
1 1 1    3   22   15 o   68.519   3.0606   48.372   4.1891   50.696   6.1122   46.314   5.7526   70.049   4.3627   66.988   4.2938 3.061729 6.121294 
1 1 1    3   22   16 o   57.619   3.6764   34.825   4.2280   32.663   6.0146   36.937   5.9446   55.748   5.3944   59.489   4.9964 -3.740402 7.352806 
1 1 1    3   22   17 o   55.241   3.8671   32.164   4.2679   31.119   6.1023   33.165   5.9712   54.283   5.6208   56.199   5.3126 -1.915691 7.734145 
1 1 1    3   22   18 o   42.858   5.0146   20.198   4.2030   21.869   6.0884   18.677   5.8094   44.939   6.7741   40.777   7.3958 4.162086 10.02925 
1 1 1    3   22   19 o   28.501   6.3916   9.4544   4.2584   6.1223   6.2113   12.410   5.8495   24.604   9.2716   32.398   8.8005 -7.794310 12.78326 
1 1 1    3   22   20 o   21.236   6.1597   1.8256   4.4107   6.4658   6.4485  -2.2537   6.0462   25.104   9.4495   17.368   7.9041 7.735594 12.31938 
1 1 1    3   22   21 o   39.327   6.2261   18.197   4.7651   17.820   7.0536   18.514   6.4629   38.656   9.2364   39.997   8.3515 -1.341156 12.45219 
1 1 1    3   22   22 o   97.820   3.6597  100.252   7.1560   97.626   9.9227  103.097   10.330   96.517   5.1404   99.123   5.2106 -2.605598 7.319417 
1 1 1    3   22   23 o   57.571   5.7817   37.421   6.6091   39.351   9.0219   35.187   9.7092   59.639   7.5638   55.503   8.7466 4.136036 11.56346 
1 1 1    3   22   24 o   30.562   8.0123   11.391   6.5780   13.146   8.9485   9.3288   9.7025   32.189   11.254   28.935   11.408 3.253290 16.02466 
1 1 1    3   22   25 o   26.404   7.6519   6.7478   6.5300   9.0752   8.9551   4.1052   9.5423   28.063   10.989   24.745   10.651 3.318287 15.30384 
1 1 1    3   22   26 o   29.648   7.7851   11.155   6.3146   14.514   8.8350   7.6472   9.0285   32.695   11.206   26.601   10.810 6.094141 15.57011 
1 1 1    3   22   27 o   34.173   7.5453   15.568   6.1115   9.3021   8.7483   21.540   8.5414   27.829   10.869   40.516   10.469 -12.68685 15.09064 
1 1 1    3   22   28 o   20.219   6.5143  -1.7230   5.8012  -3.6655   7.8074   0.6713   8.6682   18.608   8.6575   21.829   9.7362 -3.221756 13.02865 
1 1 1    3   22   29 o   52.555   6.0599   32.607   6.0939   25.357   8.4813   40.345   8.7616   45.178   9.6674   59.933   7.3095 -14.75547 12.11973 
1 1 1    3   22   30 o   74.688   4.2599   60.498   6.3555   57.167   8.7483   64.221   9.2487   72.508   6.0327   76.867   6.0160 -4.359947 8.519717 
1 1 1    3   22   31 o   67.898   4.5355   50.838   6.1516   48.926   8.4480   52.997   8.9751   66.615   6.3409   69.181   6.4867 -2.566254 9.071052 
1 1 1    3   22   32 o   20.845   6.5746  -0.7083   5.8540   4.9887   8.1077  -6.9132   8.4613   23.911   10.034   17.779   8.4985 6.132397 13.14911 
1 1 1    3   22   33 o   32.932   7.7524   14.829   6.0420   17.136   8.5481   12.525   8.5414   35.315   10.964   30.549   10.963 4.765251 15.50488 
1 1 1    3   22   34 o   38.180   6.6989   18.673   6.2860   4.6804   9.0018   31.990   8.7816   24.334   10.405   52.026   8.4396 -27.69207 13.39775 
1 1 1    3   23    0 o   13.485   9.3638  -3.7309   8.2278  -3.7309   8.2278  -3.7309   8.2278   13.485   9.3638   13.485   9.3638 0.000000 0.000000 
1 1 1    3   23    1 o   18.871   6.2563  -4.8450   5.9954  -1.9572   8.6015  -7.5738   8.3612   20.237   9.2853   17.506   8.3874 2.730141 12.51263 
1 1 1    3   23    2 o   19.655   6.3917  -3.6649   5.9386   2.2948   8.5281  -9.2754   8.2745   22.552   9.8884   16.758   8.1014 5.793343 12.78332 
1 1 1    3   23    3 o   33.008   7.7861   14.716   6.0620   16.676   8.6749   12.845   8.4747   34.955   11.079   31.060   10.943 3.894674 15.57221 
1 1 1    3   23    4 o   21.281   6.7840  -0.4066   6.1718   2.7780   8.7149  -3.6107   8.7416   22.989   10.039   19.573   9.1276 3.416389 13.56793 
1 1 1    3   23    5 o   21.819   6.8769   0.9709   6.0912   0.3539   8.5614   1.6035   8.6682   21.403   9.6074   22.235   9.8419 -0.8322468 13.75373 
1 1 1    3   23    6 f   31.366   7.9010   13.125   6.3511   15.962   8.9618   10.263   9.0018   34.064   11.286   28.668   11.060 5.396364 15.80201 
1 1 1    3   23    7 f   24.235   7.3054   3.6413   6.3328  -0.3989   8.5281   8.6081   9.4556   20.984   9.4950   27.486   11.105 -6.501936 14.61084 
1 1 1    3   23    8 o   25.668   7.2422   3.0168   6.3199  -6.2799   8.3679   15.361   9.6424   18.047   8.5689   33.289   11.678 -15.24155 14.48433 
1 1 1    3   23    9 o   22.133   7.0281   0.4684   6.4376  -0.1610   8.5814   1.2785   9.7359   21.232   9.5704   23.035   10.295 -1.802448 14.05614 
1 1 1    3   23   10 o   23.083   7.2387   1.6367   6.6043   0.3446   8.8350   3.2731   9.9427   21.795   9.7720   24.372   10.682 -2.577494 14.47743 
1 1 1    3   23   11 o   33.546   8.0710   14.471   6.6858   9.0752   8.9551   21.267   10.049   27.939   10.977   39.153   11.835 -11.21472 16.14208 
1 1 1    3   23   12 o   38.412   8.0667   19.768   6.7492   15.435   9.1753   24.877   9.9627   33.811   11.420   43.014   11.396 -9.202972 16.13342 
1 1 1    3   23   13 o   17.513   6.0379 -12.8588   6.8760 -15.7215   9.5490  -9.7759   9.9094   16.442   8.0972   18.585   8.9588 -2.143080 12.07581 
1 1 1    3   23   14 o   22.583   7.1758   0.4643   6.7783  -0.8094   9.3088   1.9018   9.8893   21.622   9.8312   23.545   10.455 -1.923304 14.35163 
1 1 1    3   23   15 f   29.877   8.2482   11.313   7.1652   9.2554   9.9894   13.493   10.283   28.197   11.405   31.557   11.919 -3.360207 16.49648 
1 1 1    3   23   16 o   28.890   7.9807   8.8305   7.2784   0.4495   10.150   17.703   10.443   22.795   10.334   34.985   12.164 -12.19004 15.96142 
1 1 1    3   23   17 o   23.628   7.4408   1.4062   7.1831  -3.1897   9.7292   6.9132   10.650   20.664   9.6337   26.591   11.343 -5.927048 14.88164 
1 1 1    3   23   18 o   38.934   8.4311   21.724   7.5334   14.560   10.403   29.621   10.924   32.011   12.012   45.857   11.834 -13.84542 16.86214 
1 1 1    3   23   19 o   26.441   7.9677   6.8465   7.4071   5.7067   10.170   8.1344   10.810   25.548   10.996   27.335   11.534 -1.787758 15.93538 
1 1 1    3   23   20 o   19.537   6.6045  -7.9764   7.3249 -12.0514   10.283  -3.7789   10.437   18.052   8.7985   21.022   9.8521 -2.969641 13.20901 
1 1 1    3   23   21 o   23.882   7.4002   1.1942   7.1882   9.6157   10.230  -7.0200   10.103   28.245   11.497   19.520   9.3202 8.725328 14.80036 
1 1 1    3   23   22 o   27.281   7.2842   4.6380   6.9096   18.758   9.5157 -11.1105   10.049   36.434   11.610   18.129   8.8008 18.30557 14.56832 
1 1 1    4    0    0 o  214.840   3.3943  462.370   14.568  462.370   20.506  462.370   20.700  214.842   4.7776  214.838   4.8229 0.000000 0.000000 
1 1 1    4    0    1 o  421.071   4.5909  1775.60   38.635  1757.87   54.064  1794.10   55.232  418.926   6.4561  423.216   6.5287 0.000000 0.000000 
1 1 1    4    0    2 o   90.224   1.5706   81.407   2.8208   79.778   3.8191   83.362   4.1842   89.237   2.1426   91.211   2.2970 0.000000 0.000000 
1 1 1    4    0    3 o   81.272   1.5552   65.900   2.5057   63.805   3.3265   68.647   3.8096   79.792   2.0876   82.752   2.3058 0.000000 0.000000 
1 1 1    4    0    4 o   68.368   1.7329   46.893   2.3498   46.593   3.1570   47.265   3.5187   68.136   2.3226   68.600   2.5725 0.000000 0.000000 
1 1 1    4    0    5 o  288.880   3.1728  835.505   18.320  832.808   25.773  838.260   26.047  288.409   4.4705  289.350   4.5034 0.000000 0.000000 
1 1 1    4    0    6 o  475.284   5.1806  2263.06   49.207  2235.62   68.707  2291.96   70.507  472.332   7.2771  478.237   7.3755 0.000000 0.000000 
1 1 1    4    0    7 o  578.787   6.3061  3359.45   72.954  3338.71  102.500  3380.74  103.860  576.981   8.8871  580.592   8.9491 0.000000 0.000000 
1 1 1    4    0    8 o   93.930   2.3315   88.659   4.3273   89.151   5.7508   88.016   6.5702   94.258   3.0576   93.602   3.5205 0.000000 0.000000 
1 1 1    4    0    9 o  156.959   1.8667  246.655   5.8551  252.396   8.2843  240.925   8.2765  158.788   2.6102  155.131   2.6694 0.000000 0.000000 
1 1 1    4    0   10 o   28.578   4.4359   9.4048   2.1612   10.287   2.8208   8.1510   3.3631   31.364   4.7107   25.793   7.5179 0.000000 0.000000 
1 1 1    4    0   11 o   36.277   3.1362   13.526   2.1969   12.231   2.8687   15.362   3.4162   34.166   4.3095   38.387   4.5576 0.000000 0.000000 
1 1 1    4    0   12 o   43.669   2.6851   19.692   2.2447   20.337   2.8873   18.707   3.5689   44.733   3.2620   42.606   4.2660 0.000000 0.000000 
1 1 1    4    0   13 o   89.028   1.6674   79.586   2.9406   80.606   3.9324   78.293   4.4289   89.691   2.1951   88.364   2.5105 0.000000 0.000000 
1 1 1    4    0   14 f  294.681   3.2451  869.511   19.110  859.286   26.659  880.319   27.408  292.902   4.5532  296.460   4.6251 0.000000 0.000000 
1 1 1    4    0   15 o  450.193   4.9153  2031.54   44.224  2007.88   61.765  2056.42   63.348  447.510   6.9046  452.875   6.9978 0.000000 0.000000 
1 1 1    4    0   16 o  186.929   2.1652  349.468   8.0790  343.330   11.099  356.386   11.783  185.188   2.9984  188.670   3.1244 0.000000 0.000000 
1 1 1    4    0   17 o  112.219   1.6865  126.062   3.7731  125.189   5.1594  127.065   5.5321  111.806   2.3095  112.631   2.4585 0.000000 0.000000 
1 1 1    4    0   18 o  108.135   1.6840  117.235   3.6304  119.007   4.9964  115.253   5.2841  109.009   2.2940  107.261   2.4661 0.000000 0.000000 
1 1 1    4    0   19 o  127.849   1.7427  163.788   4.4472  166.662   6.1758  160.693   6.4092  129.020   2.3952  126.677   2.5320 0.000000 0.000000 
1 1 1    4    0   20 o  500.437   5.4578  2509.78   54.595  2498.51   76.813  2521.28   77.610  499.304   7.6961  501.569   7.7409 0.000000 0.000000 
1 1 1    4    0   21 o  289.379   3.9014  845.356   21.589  816.104   35.901  861.926   27.020  285.348   6.2975  293.411   4.6071 0.000000 0.000000 
1 1 1    4    0   22 o  578.449   6.3085  3353.18   72.944  3347.89  102.926  3358.51  103.392  577.992   8.9085  578.905   8.9347 0.000000 0.000000 
1 1 1    4    0   23 o  310.996   4.1851  976.512   24.897  941.556   41.359  996.377   31.178  306.515   6.7540  315.477   4.9441 0.000000 0.000000 
1 1 1    4    0   24 o  461.089   5.0330  2129.02   46.386  2117.99   65.203  2140.33   66.004  459.880   7.0929  462.297   7.1425 0.000000 0.000000 
1 1 1    4    0   25 o  538.310   5.8664  2902.59   63.121  2885.04   88.660  2920.63   89.884  536.662   8.2647  539.957   8.3277 0.000000 0.000000 
1 1 1    4    0   26 o  519.973   5.6686  2707.33   58.902  2669.84   82.102  2747.10   84.552  516.269   7.9557  523.677   8.0772 0.000000 0.000000 
1 1 1    4    0   27 o  269.945   3.0121  729.362   16.250  724.855   22.734  734.069   23.236  269.094   4.2266  270.796   4.2928 0.000000 0.000000 
1 1 1    4    0   28 f   52.675   3.5032   27.910   3.5912   33.185   5.5693   24.156   4.6986   56.955   4.9609   48.394   4.9476 0.000000 0.000000 
1 1 1    4    0   29 o  320.527   3.5413  1028.36   22.684  1019.51   31.708  1037.64   32.466  319.116   4.9708  321.939   5.0451 0.000000 0.000000 
1 1 1    4    0   30 o   56.520   2.9116   31.957   3.1996   29.942   4.1047   35.076   5.1077   54.313   3.8168   58.726   4.3978 0.000000 0.000000 
1 1 1    4    0   31 o   98.230   2.8548   97.450   5.4681   99.227   7.0800   94.823   8.6081   99.408   3.5712   97.052   4.4549 0.000000 0.000000 
1 1 1    4    0   32 f  130.243   1.9484  169.387   5.0242  166.296   6.6429  173.519   7.6800  128.869   2.5797  131.617   2.9207 0.000000 0.000000 
1 1 1    4    0   33 o   30.326   6.3520   11.101   3.2295   10.601   4.0058   12.030   5.4585   29.966   7.7484   30.687   10.067 0.000000 0.000000 
1 1 1    4    0   34 o  256.356   4.1127  658.724   21.061  663.427   29.675  653.951   29.895  257.284   5.7734  255.429   5.8588 0.000000 0.000000 
1 1 1    4    0   35 o  111.552   2.1189  125.157   4.6248  126.915   5.9952  122.572   7.2679  112.553   2.6666  110.551   3.2936 0.000000 0.000000 
1 1 1    4    0   36 o  170.838   3.1314  293.168   10.660  304.354   14.787  281.065   15.381  174.262   4.2484  167.415   4.6014 0.000000 0.000000 
1 1 1    4    0   37 o  216.297   2.5596  468.229   11.047  465.465   15.168  471.351   16.121  215.624   3.5194  216.969   3.7175 0.000000 0.000000 
1 1 1    4    0   38 o  115.478   2.5666  134.139   5.8994  126.119   8.4680  141.703   8.2234  112.088   3.7869  118.867   3.4656 0.000000 0.000000 
1 1 1    4    0   39 o  268.896   3.0692  722.761   16.459  705.924   22.432  742.399   24.226  265.516   4.2266  272.276   4.4515 0.000000 0.000000 
1 1 1    4    0   40 o  694.453   7.6019  4844.56  105.500  4787.95  147.243  4904.27  151.236  690.307   10.671  698.598   10.830 0.000000 0.000000 
1 1 1    4    0   41 o   46.813   4.9434   20.204   3.9925   14.886   4.7063   33.855   7.5407   36.673   7.1946   56.952   6.7814 0.000000 0.000000 
1 1 1    4    0   42 o   32.725   7.0821   11.207   4.0378   6.9982   4.7721   21.815   7.5760   21.851   10.040   43.598   9.9908 0.000000 0.000000 
1 1 1    4    0   43 o  493.089   5.4217  2441.18   53.431  2426.98   74.828  2455.95   76.320  491.640   7.6141  494.539   7.7205 0.000000 0.000000 
1 1 1    4    0   44 o   91.674   3.1165   84.913   5.6723   89.284   7.9075   80.279   8.1413   94.157   4.2173   89.190   4.5898 0.000000 0.000000 
1 1 1    4    0   45 o   97.545   2.8155   95.914   5.4572   98.827   7.5138   92.662   7.9390   99.150   3.8013   95.941   4.1542 0.000000 0.000000 
1 1 1    4    0   46 o   27.712   7.2396   10.449   3.5313   10.759   4.0753   9.5171   7.0745   30.138   7.8398   25.286   12.173 0.000000 0.000000 
1 1 1    4    0   47 o   79.995   2.7196   62.839   3.9868   60.385   4.7427   68.748   7.3608   77.499   3.0703   82.490   4.4896 0.000000 0.000000 
1 1 1    4    0   48 o  164.240   2.2483  269.611   7.2451  266.860   9.3722  273.695   11.421  163.230   2.8728  165.251   3.4591 0.000000 0.000000 
1 1 1    4    0   49 o  395.651   4.3859  1571.49   34.686  1587.37   49.153  1555.73   48.954  397.649   6.1838  393.654   6.2213 0.000000 0.000000 
1 1 1    4    0   50 o   86.060   3.7765   71.136   5.6888   67.063   6.5562   83.546   11.444   81.537   4.0415   90.582   6.3808 0.000000 0.000000 
1 1 1    4    0   51 o  241.897   3.4387  588.573   15.992  581.683   26.425  592.555   20.088  240.663   5.4964  243.130   4.1339 0.000000 0.000000 
1 1 1    4    0   52 o  240.234   3.4275  571.191   15.498  602.836   27.226  556.019   18.851  244.959   5.5636  235.510   4.0047 0.000000 0.000000 
1 1 1    4    0   53 o  223.096   2.6442  496.567   11.715  480.021   15.595  518.000   17.749  218.869   3.5647  227.323   3.9065 0.000000 0.000000 
1 1 1    4    0   54 o  102.052   2.2904  104.103   4.3757  103.226   5.3245  105.927   7.6800  101.462   2.6278  102.642   3.7521 0.000000 0.000000 
1 1 1    4    0   55 o  187.391   2.3669  350.727   8.7724  343.822   11.548  360.147   13.488  185.243   3.1191  189.538   3.5610 0.000000 0.000000 
1 1 1    4    0   56 o   47.036   4.1679   20.727   3.4974   17.536   4.0718   29.705   6.8294   40.886   5.1098   53.186   6.5859 0.000000 0.000000 
1 1 1    4    0   57 o   84.161   2.5418   71.360   3.8903   71.409   4.6411   71.246   7.1339   84.330   2.7583   83.992   4.2702 0.000000 0.000000 
1 1 1    4    0   58 o   67.863   2.9189   45.421   3.5647   43.809   4.1980   49.589   6.7495   65.915   3.2005   69.811   4.8823 0.000000 0.000000 
1 1 1    4    0   59 o   60.691   3.0724   35.389   3.4509   32.013   4.1165   43.372   6.3295   56.170   3.6970   65.212   4.9082 0.000000 0.000000 
1 1 1    4    0   60 o   29.848   6.8290   10.747   3.3601   9.7948   3.9943   13.052   6.2145   28.258   8.1566   31.438   10.955 0.000000 0.000000 
1 1 1    4    0   61 o  100.592   2.2099  100.467   4.2370   97.861   5.2318  105.434   7.2224   98.771   2.6527  102.413   3.5353 0.000000 0.000000 
1 1 1    4    0   62 o   58.784   3.9874   37.763   3.6440   39.551   4.1014   31.063   7.9408   62.580   3.2962   54.989   7.2617 0.000000 0.000000 
1 1 1    4    0   63 o  130.442   2.0949  170.332   5.4444  166.426   7.3989  174.944   8.0401  128.823   2.8749  132.060   3.0477 0.000000 0.000000 
1 1 1    4    0   64 o   35.196   6.2514   14.540   3.8038   12.133   5.1588   17.409   5.6309   31.079   9.5183   39.314   8.1069 0.000000 0.000000 
1 1 1    4    0   65 o   60.842   3.3546   36.848   3.9741   32.125   5.1165   44.030   6.3096   56.003   4.6293   65.681   4.8561 0.000000 0.000000 
1 1 1    4    0   66 o   11.825   5.6765  -2.1951   3.8426  -1.1546   5.0549  -3.6195   5.9143   12.013   8.0188   11.637   8.0367 0.000000 0.000000 
1 1 1    4    0   67 o   29.400   6.6267   10.732   3.8403   5.6387   5.0382   17.795   5.9326   19.362   10.090   39.437   8.5939 0.000000 0.000000 
1 1 1    4    0   68 o   12.595   5.8833  -0.6215   3.6895   0.5673   4.7034  -2.5231   5.9488   12.911   8.2910   12.278   8.3493 0.000000 0.000000 
1 1 1    4    0   69 o  161.278   2.2300  260.979   7.1738  259.416   9.8410  262.751   10.480  160.779   3.0629  161.777   3.2419 0.000000 0.000000 
1 1 1    4    0   70 o  101.519   2.3738  104.303   4.7171  106.717   6.1477  100.847   7.3556  103.030   2.9890  100.007   3.6885 0.000000 0.000000 
1 1 1    4    0   71 o  109.838   2.6011  121.101   5.6519  125.118   8.6281  118.082   7.4801  111.384   3.8835  108.292   3.4615 0.000000 0.000000 
1 1 1    4    0   72 o   83.233   2.7075   70.555   4.4119   72.911   5.7996   67.318   6.7972   85.000   3.4236   81.465   4.1954 0.000000 0.000000 
1 1 1    4    0   73 o   33.803   6.9533   14.400   4.0287   14.693   5.2139   13.966   6.3464   35.246   8.5413   32.360   10.975 0.000000 0.000000 
1 1 1    4    0   74 o   54.947   4.1030   32.226   4.2996   34.943   5.6646   28.533   6.6039   58.172   4.9372   51.721   6.5546 0.000000 0.000000 
1 1 1    4    0   75 o   74.044   3.1721   56.059   4.6567   57.773   6.5131   54.266   6.6606   75.260   4.3575   72.828   4.6108 0.000000 0.000000 
1 1 1    4    0   76 o   21.506   7.0652   4.4319   4.5765  -3.9631   6.3248   13.658   6.6305   11.801   8.1955   31.210   11.511 0.000000 0.000000 
1 1 1    4    0   77 o   26.272   8.2154   10.397   4.4628   9.4116   5.8410   11.779   6.9175   24.774   11.117   27.770   12.099 0.000000 0.000000 
1 1 1    4    0   78 f   22.264   8.1584   7.9547   4.6071   7.9938   5.9705   7.8971   7.2434   22.384   11.123   22.144   11.938 0.000000 0.000000 
1 1 1    4    0   79 o   13.294   6.3314  -1.7925   4.5600  -3.5188   6.0927   0.4062   6.8757   11.693   8.1024   14.894   9.7312 0.000000 0.000000 
1 1 1    4    0   80 o   47.791   5.1600   24.834   4.5957   21.326   6.1708   29.203   6.8867   43.667   7.7462   51.914   6.8191 0.000000 0.000000 
1 1 1    4    0   81 o   60.652   3.9049   38.549   4.6328   39.379   6.2636   37.546   6.8838   61.561   5.1572   59.742   5.8647 0.000000 0.000000 
1 1 1    4    0   82 o   71.210   3.5734   53.139   4.9537   58.953   6.7188   46.214   7.3326   75.855   4.4609   66.565   5.5836 0.000000 0.000000 
1 1 1    4    0   83 o   78.147   3.2144   62.578   4.9334   62.150   6.5072   63.157   7.5656   77.975   4.1982   78.319   4.8688 0.000000 0.000000 
1 1 1    4    0   84 o   20.761   8.1562   6.9485   4.9494   5.8615   6.9170   8.0889   7.0850   19.459   11.229   22.063   11.832 0.000000 0.000000 
1 1 1    4    0   85 o   15.816   7.4289  -0.8557   6.0637  -4.0730   8.4514   2.5575   8.7049   13.884   9.5948   17.747   11.344 0.000000 0.000000 
1 1 1    4    0   86 o   37.033   10.239   21.871   10.058   37.722   13.566   2.5244   14.987   52.771   14.863   21.295   14.088 0.000000 0.000000 
1 1 1    4    0   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    0   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1    0 o  154.066   1.8288  237.250   5.6218  231.970   7.6929  243.301   8.2355  152.231   2.5283  155.901   2.6430 0.000000 0.000000 
1 1 1    4    1    1 o  243.508   1.9025  593.165   9.2654  593.614   13.108  592.717   13.098  243.600   2.6906  243.416   2.6905 0.1841583 3.804961 
1 1 1    4    1    2 o  247.635   1.9338  613.356   9.5763  619.296   13.672  607.635   13.417  248.811   2.7475  246.459   2.7220 2.352844 3.867567 
1 1 1    4    1    3 o  451.831   3.4778  2043.61   31.424  2063.55   44.861  2024.41   44.030  453.991   4.9407  449.670   4.8958 4.321228 6.955553 
1 1 1    4    1    4 o   43.805   1.6996   19.175   1.4882   18.403   2.0686   20.002   2.1428   42.893   2.4113   44.718   2.3959 -1.824848 3.399234 
1 1 1    4    1    5 o  218.279   1.7230  476.327   7.5187  485.810   10.827  467.494   10.449  220.376   2.4564  216.183   2.4168 4.193008 3.445987 
1 1 1    4    1    6 o   86.335   1.0903   74.546   1.8826   74.130   2.6540   74.967   2.6707   86.093   1.5414   86.577   1.5424 -0.4844131 2.180551 
1 1 1    4    1    7 o  278.048   2.1622  773.529   12.024  771.442   16.955  775.640   17.053  277.671   3.0532  278.425   3.0624 -0.7539978 4.324380 
1 1 1    4    1    8 o  212.647   1.6841  452.324   7.1621  455.232   10.190  449.486   10.069  213.322   2.3884  211.972   2.3750 1.350128 3.368229 
1 1 1    4    1    9 o  259.821   2.0282  675.440   10.539  672.526   14.841  678.405   14.969  259.256   2.8623  260.386   2.8743 -1.129974 4.056424 
1 1 1    4    1   10 o  356.079   2.7515  1269.41   19.595  1271.27   27.748  1267.56   27.674  356.339   3.8935  355.819   3.8888 0.5201721 5.502920 
1 1 1    4    1   11 o  159.155   1.3416  253.229   4.2686  248.281   5.9350  258.531   6.1438  157.546   1.8836  160.765   1.9108 -3.218521 2.683116 
1 1 1    4    1   12 o  151.700   1.2968  230.196   3.9344  229.820   5.5540  230.574   5.5743  151.576   1.8321  151.825   1.8358 -0.2483521 2.593558 
1 1 1    4    1   13 o  345.352   2.6721  1194.03   18.455  1203.06   26.291  1185.26   25.911  346.638   3.7923  344.067   3.7655 2.571228 5.344200 
1 1 1    4    1   14 o  188.540   1.5314  355.608   5.7747  356.274   8.1863  354.949   8.1471  188.716   2.1690  188.365   2.1626 0.3508759 3.062878 
1 1 1    4    1   15 o  205.277   1.6458  421.461   6.7557  426.906   9.6591  416.247   9.4523  206.574   2.3379  203.979   2.3170 2.594589 3.291552 
1 1 1    4    1   16 o  275.602   2.1514  760.067   11.858  760.144   16.765  759.990   16.776  275.616   3.0414  275.588   3.0436 0.2801514E-01 4.302757 
1 1 1    4    1   17 o   13.122   3.8595   0.3161   1.6846  -0.1337   2.4006   0.7524   2.3645   12.551   5.3704   13.692   5.5445 -1.141111 7.719000 
1 1 1    4    1   18 o  214.744   1.7152  461.309   7.3666  462.663   10.440  459.965   10.396  215.058   2.4273  214.430   2.4241 0.6277313 3.430444 
1 1 1    4    1   19 o  133.059   1.2397  177.021   3.2985  179.693   4.7231  174.477   4.6085  134.038   1.7619  132.079   1.7446 1.959549 2.479461 
1 1 1    4    1   20 o  378.666   2.9260  1435.00   22.159  1440.23   31.446  1429.85   31.231  379.350   4.1448  377.982   4.1313 1.368164 5.852069 
1 1 1    4    1   21 o  196.615   1.5999  386.480   6.2892  393.384   9.0317  379.981   8.7629  198.318   2.2771  194.911   2.2479 3.407043 3.199715 
1 1 1    4    1   22 o   78.656   1.3536   61.900   2.1283   64.228   3.0086   59.568   3.0111   80.138   1.8771   77.175   1.9508 2.962448 2.707299 
1 1 1    4    1   23 o  399.830   3.0885  1599.54   24.697  1593.49   34.791  1605.68   35.064  399.069   4.3591  400.591   4.3766 -1.521698 6.177045 
1 1 1    4    1   24 o  865.251   6.6555  7505.77  115.168  7551.06  163.837  7461.54  161.924  867.824   9.4395  862.678   9.3849 5.146118 13.31097 
1 1 1    4    1   25 o  240.533   1.9143  578.667   9.2087  575.839   12.966  581.545   13.081  239.940   2.7019  241.126   2.7125 -1.185516 3.828541 
1 1 1    4    1   26 o  343.055   2.6639  1177.28   18.276  1186.35   26.032  1168.46   25.664  344.358   3.7797  341.752   3.7548 2.605927 5.327758 
1 1 1    4    1   27 o  117.788   1.2986  138.600   3.0575  144.304   4.4091  133.316   4.2435  120.120   1.8353  115.456   1.8377 4.663879 2.597209 
1 1 1    4    1   28 o  264.357   2.0901  699.031   11.051  697.175   15.584  700.909   15.672  264.004   2.9515  264.710   2.9602 -0.7059326 4.180214 
1 1 1    4    1   29 o  276.737   2.1802  766.037   12.066  761.981   16.961  770.193   17.169  275.996   3.0726  277.479   3.0938 -1.482605 4.360318 
1 1 1    4    1   30 o  540.007   4.1640  2919.65   44.970  2902.46   63.216  2937.27   63.986  538.400   5.8707  541.615   5.9069 -3.214722 8.328078 
1 1 1    4    1   31 o  577.187   4.4468  3336.86   51.333  3332.65   72.492  3341.09   72.700  576.822   6.2837  577.550   6.2938 -0.7280884 8.893691 
1 1 1    4    1   32 o  387.950   3.0089  1506.10   23.345  1496.39   32.797  1516.07   33.236  386.684   4.2407  389.217   4.2696 -2.533112 6.017775 
1 1 1    4    1   33 f  221.439   1.8174  490.467   8.0483  488.199   11.323  492.783   11.442  220.922   2.5627  221.956   2.5776 -1.034439 3.634700 
1 1 1    4    1   34 o  248.900   2.0034  619.707   9.9728  616.980   14.034  622.489   14.174  248.347   2.8255  249.453   2.8410 -1.105759 4.006884 
1 1 1    4    1   35 o  219.652   2.2281  489.895   9.4117  455.373   15.320  510.824   11.928  213.328   3.5906  225.976   2.6393 -12.64806 4.456255 
1 1 1    4    1   36 o  193.600   1.6784  374.904   6.4988  372.768   9.1515  377.078   9.2303  193.043   2.3703  194.156   2.3770 -1.112564 3.356888 
1 1 1    4    1   37 o  337.009   2.6455  1136.51   17.829  1145.56   25.421  1127.74   25.013  338.329   3.7568  335.689   3.7256 2.639557 5.290911 
1 1 1    4    1   38 o  375.539   2.9315  1411.68   22.018  1406.04   31.004  1417.42   31.273  374.784   4.1362  376.295   4.1554 -1.511353 5.863066 
1 1 1    4    1   39 o  110.566   1.5660  122.204   3.4616  126.932   4.9640  117.728   4.8297  112.646   2.2034  108.485   2.2260 4.161476 3.132064 
1 1 1    4    1   40 o  280.691   2.2548  788.407   12.657  794.318   18.002  782.627   17.801  281.732   3.1948  279.651   3.1826 2.080322 4.509555 
1 1 1    4    1   41 o   73.463   1.9655   54.036   2.8856   52.924   4.1352   55.092   4.0286   72.724   2.8431   74.201   2.7147 -1.476387 3.930970 
1 1 1    4    1   42 o   77.396   1.8806   59.948   2.9109   60.715   4.1143   59.180   4.1189   77.892   2.6411   76.901   2.6781 0.9915924 3.761279 
1 1 1    4    1   43 o  157.346   1.5681  247.721   4.9341  247.842   7.0286  247.603   6.9281  157.383   2.2330  157.309   2.2021 0.7460022E-01 3.136119 
1 1 1    4    1   44 o  103.839   1.5729  107.605   3.2614  116.332   4.7411   99.766   4.4936  107.826   2.1985   99.852   2.2501 7.973640 3.145880 
1 1 1    4    1   45 o  132.873   1.7042  175.393   4.4018  171.375   5.5712  182.067   7.1809  130.873   2.1285  134.873   2.6621 -3.999298 3.408386 
1 1 1    4    1   46 o  219.795   1.8688  483.422   8.2134  490.173   11.759  476.992   11.477  221.292   2.6569  218.298   2.6287 2.993469 3.737591 
1 1 1    4    1   47 o  282.061   2.2706  796.715   12.808  789.578   17.974  804.077   18.256  280.779   3.2007  283.342   3.2215 -2.563385 4.541166 
1 1 1    4    1   48 o  179.292   1.6301  321.721   5.8451  323.245   8.2990  320.221   8.2338  179.714   2.3090  178.872   2.3016 0.8419952 3.260162 
1 1 1    4    1   49 o  203.897   1.7559  416.149   7.1603  414.235   10.081  418.097   10.172  203.424   2.4779  204.370   2.4886 -0.9451447 3.511827 
1 1 1    4    1   50 o  158.541   1.5523  251.553   4.9221  253.140   6.9793  249.982   6.9427  159.038   2.1942  158.043   2.1965 0.9952545 3.104684 
1 1 1    4    1   51 o   54.744   2.2894   30.022   2.5062   30.300   3.5823   29.755   3.5076   54.991   3.2572   54.496   3.2182 0.4949722 4.578835 
1 1 1    4    1   52 o   76.417   1.6972   58.454   2.5933   58.898   3.7129   58.030   3.6237   76.700   2.4204   76.134   2.3798 0.5659790 3.394390 
1 1 1    4    1   53 o  248.719   2.0267  619.405   10.079  610.310   14.070  628.994   14.446  246.846   2.8499  250.592   2.8824 -3.745453 4.053448 
1 1 1    4    1   54 o  181.374   1.6256  329.309   5.8965  327.528   8.2888  331.134   8.3901  180.878   2.2913  181.870   2.3066 -0.9914856 3.251211 
1 1 1    4    1   55 o  215.469   1.8124  464.965   7.8105  465.559   11.055  464.373   11.036  215.606   2.5638  215.331   2.5626 0.2747955 3.624868 
1 1 1    4    1   56 o   74.479   1.7744   55.560   2.6428   56.495   3.7296   54.617   3.7454   75.110   2.4827   73.849   2.5358 1.260704 3.548872 
1 1 1    4    1   57 o  235.621   1.9386  556.196   9.1356  556.909   12.932  555.487   12.908  235.772   2.7424  235.471   2.7408 0.3009949 3.877264 
1 1 1    4    1   58 o   24.886   4.5668   6.4630   2.3834   8.9620   3.3669   3.9531   3.3743   29.287   5.9553   20.485   6.9252 8.801788 9.133677 
1 1 1    4    1   59 o   24.807   4.6915   6.4409   2.3774   6.9095   3.3508   5.9661   3.3735   25.654   6.5161   23.960   6.7515 1.693226 9.383077 
1 1 1    4    1   60 o  105.307   1.4744  110.127   3.0394  106.825   3.8896  115.306   4.8709  103.307   1.8825  107.306   2.2696 -3.999435 2.948758 
1 1 1    4    1   61 o  130.076   1.6901  167.558   3.7842  165.760   4.3452  173.203   7.6993  128.698   1.6881  131.454   2.9285 -2.756165 3.380219 
1 1 1    4    1   62 o   53.903   2.7712   28.402   2.5879   27.647   2.9706   30.780   5.2705   52.517   2.8283   55.289   4.7664 -2.772083 5.542322 
1 1 1    4    1   63 o  151.423   1.7383  227.692   4.5250  225.753   5.1956  233.783   9.2084  150.176   1.7298  152.670   3.0158 -2.493469 3.476670 
1 1 1    4    1   64 o   88.559   1.8991   78.295   2.9008   77.974   3.3398   79.282   5.8534   88.247   1.8923   88.871   3.2932 -0.6236954 3.798163 
1 1 1    4    1   65 o  101.132   1.6570  102.549   3.3166  102.907   4.3892  102.071   5.0636  101.354   2.1653  100.910   2.5089 0.4432449 3.314088 
1 1 1    4    1   66 o  158.957   1.5412  253.169   4.8981  253.237   7.0177  253.104   6.8397  158.974   2.2072  158.940   2.1517 0.3390503E-01 3.082424 
1 1 1    4    1   67 o   56.659   2.4008   32.269   2.7203   31.886   3.8124   32.666   3.8826   56.317   3.3848   57.000   3.4058 -0.6827126 4.801692 
1 1 1    4    1   68 o  155.651   1.5521  242.843   4.8316  245.076   6.8639  240.650   6.8022  156.361   2.1949  154.942   2.1951 1.418106 3.104182 
1 1 1    4    1   69 o   41.383   3.2819   17.284   2.7010   14.890   3.7256   19.935   3.9215   38.347   4.8577   44.419   4.4143 -6.071297 6.563796 
1 1 1    4    1   70 o   26.536   4.8836   7.5192   2.7149   4.7420   3.8600   10.238   3.8193   22.009   7.4069   31.063   6.3669 -9.053848 9.767296 
1 1 1    4    1   71 o   27.873   4.9471   8.3169   2.7725   9.7660   3.9491   6.9086   3.8932   30.241   6.7066   25.506   7.2743 4.735149 9.894156 
1 1 1    4    1   72 o   82.600   1.9502   68.778   3.2134   63.777   4.5789   73.631   4.5107   79.614   2.8757   85.586   2.6352 -5.972000 3.900487 
1 1 1    4    1   73 o   71.262   2.2174   51.198   3.1589   53.381   4.5016   49.080   4.4339   72.767   3.0932   69.758   3.1781 3.008797 4.434847 
1 1 1    4    1   74 o   90.222   1.9047   81.966   3.4365   80.585   4.8574   83.350   4.8624   89.456   2.7150   90.988   2.6720 -1.532043 3.809319 
1 1 1    4    1   75 o   46.977   3.4046   22.754   3.1444   17.802   4.3877   27.983   4.5084   41.575   5.2769   52.380   4.3036 -10.80540 6.809259 
1 1 1    4    1   76 o   29.321   5.2254   9.5208   3.1184   11.933   4.3779   7.0362   4.4429   33.131   6.8403   25.512   7.9012 7.618465 10.45083 
1 1 1    4    1   77 o   42.807   3.7771   18.996   3.2277   19.527   4.4740   18.420   4.6611   43.484   5.1444   42.129   5.5319 1.354897 7.554295 
1 1 1    4    1   78 o   93.464   1.9700   88.180   3.6791   83.039   5.1342   93.605   5.2748   90.651   2.8319   96.277   2.7394 -5.626831 3.940024 
1 1 1    4    1   79 o   61.513   2.7847   38.629   3.3939   32.029   4.6988   45.827   4.9072   55.932   4.2004   67.094   3.6570 -11.16105 5.569326 
1 1 1    4    1   80 o   48.215   3.3078   24.044   3.1762   26.702   4.5152   21.440   4.4687   50.936   4.4322   45.494   4.9113 5.441288 6.615555 
1 1 1    4    1   81 o   23.412   5.6805   5.6354   3.2286   6.6852   4.6335   4.6446   4.5013   24.866   8.1152   21.958   7.9507 2.907751 11.36092 
1 1 1    4    1   82 o   30.498   5.0208   10.293   3.2343   5.3818   4.5611   15.260   4.5871   22.933   8.0329   38.063   6.0256 -15.13018 10.04165 
1 1 1    4    1   83 o   26.531   5.6481   7.8942   3.2569   6.8902   4.5959   8.9070   4.6160   25.020   8.0779   28.043   7.8963 -3.022945 11.29619 
1 1 1    4    1   84 o   22.718   6.0085   4.9721   3.6759   4.8142   5.2541   5.1235   5.1447   22.579   8.5219   22.858   8.4726 -0.2797585 12.01695 
1 1 1    4    1   85 o   30.446   6.6634   10.765   4.4348   10.501   5.8507   11.121   6.7991   30.097   9.0167   30.794   9.8135 -0.6977711 13.32685 
1 1 1    4    1   86 o   70.876   6.7193   54.191   9.5247   54.191   9.5247  ?   ?    70.876   6.7193  ?   ?       ?      ? 
1 1 1    4    1   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    1   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2    0 o  171.937   1.9832  295.851   6.8146  300.616   9.7362  291.275   9.5412  173.294   2.8108  170.579   2.7984 0.000000 0.000000 
1 1 1    4    2    1 o  350.114   2.7026  1226.82   18.924  1221.77   26.656  1231.96   26.871  349.388   3.8147  350.841   3.8295 -1.453339 5.405239 
1 1 1    4    2    2 o  282.689   2.1934  799.593   12.401  800.286   17.559  798.903   17.517  282.811   3.1043  282.567   3.0996 0.2443848 4.386796 
1 1 1    4    2    3 o  124.373   1.1479  154.677   2.8548  152.889   3.9949  156.544   4.0810  123.638   1.6156  125.107   1.6310 -1.469078 2.295704 
1 1 1    4    2    4 o  256.487   2.0008  658.184   10.263  659.996   14.557  656.392   14.473  256.838   2.8339  256.136   2.8252 0.7018127 4.001575 
1 1 1    4    2    5 o  153.861   1.2987  236.765   3.9960  238.396   5.6939  235.183   5.6094  154.383   1.8441  153.339   1.8291 1.043640 2.597321 
1 1 1    4    2    6 o  298.886   2.3169  894.012   13.850  893.576   19.578  894.449   19.595  298.813   3.2760  298.959   3.2772 -0.1458740 4.633782 
1 1 1    4    2    7 o  181.957   1.4758  331.132   5.3699  334.887   7.6688  327.520   7.5218  182.969   2.0957  180.945   2.0785 2.023254 2.951578 
1 1 1    4    2    8 o  220.415   1.7423  486.062   7.6806  486.584   10.872  485.542   10.852  220.533   2.4648  220.296   2.4631 0.2362671 3.484600 
1 1 1    4    2    9 o  203.580   1.6241  414.628   6.6127  415.349   9.3733  413.914   9.3303  203.756   2.3001  203.404   2.2936 0.3519287 3.248227 
1 1 1    4    2   10 f  342.328   2.6477  1173.30   18.128  1171.76   25.601  1174.85   25.673  342.103   3.7417  342.554   3.7473 -0.4509277 5.295498 
1 1 1    4    2   11 o  213.816   1.7005  457.351   7.2713  460.732   10.365  454.076   10.203  214.593   2.4151  213.038   2.3946 1.554825 3.401034 
1 1 1    4    2   12 o  126.073   1.1812  158.979   2.9782  159.096   4.2395  158.865   4.1846  126.118   1.6808  126.027   1.6602 0.9123993E-01 2.362446 
1 1 1    4    2   13 o  224.978   1.7811  506.331   8.0135  501.608   11.234  511.224   11.434  223.911   2.5086  226.046   2.5292 -2.135193 3.562299 
1 1 1    4    2   14 o  276.054   2.1519  762.564   11.881  760.259   16.750  764.898   16.854  275.634   3.0385  276.473   3.0480 -0.8390808 4.303804 
1 1 1    4    2   15 o  141.984   1.2592  201.538   3.5747  205.875   5.1307  197.447   4.9833  143.468   1.7881  140.501   1.7734 2.966934 2.518365 
1 1 1    4    2   16 o  301.138   2.3401  907.199   14.091  919.722   20.190  895.307   19.674  303.162   3.3298  299.113   3.2888 4.048309 4.680162 
1 1 1    4    2   17 o  295.578   2.3005  874.154   13.599  879.445   19.349  868.988   19.117  296.462   3.2633  294.695   3.2435 1.766663 4.600980 
1 1 1    4    2   18 o  291.415   2.2686  849.680   13.222  847.381   18.652  852.002   18.745  291.019   3.2046  291.811   3.2119 -0.7921753 4.537111 
1 1 1    4    2   19 o  273.044   2.1357  745.837   11.663  748.002   16.521  743.685   16.466  273.439   3.0209  272.649   3.0197 0.7901306 4.271317 
1 1 1    4    2   20 o  438.286   3.3792  1922.40   29.618  1939.95   42.259  1905.45   41.523  440.250   4.7994  436.321   4.7583 3.928925 6.758390 
1 1 1    4    2   21 o  322.751   2.5054  1041.75   16.168  1027.31   22.538  1057.06   23.205  320.449   3.5166  325.053   3.5695 -4.604797 5.010775 
1 1 1    4    2   22 f  544.206   4.1916  2964.79   45.622  2967.20   64.546  2962.39   64.492  544.427   5.9279  543.985   5.9277 0.4419556 8.383176 
1 1 1    4    2   23 o  123.598   1.2480  152.601   3.0830  157.898   4.4576  147.744   4.2685  125.652   1.7738  121.544   1.7560 4.107422 2.495951 
1 1 1    4    2   24 o  167.014   1.4372  278.945   4.8004  282.055   6.8283  275.906   6.7500  167.935   2.0330  166.094   2.0320 1.840698 2.874390 
1 1 1    4    2   25 o  523.849   4.0336  2746.94   42.260  2752.30   59.872  2741.61   59.658  524.358   5.7090  523.340   5.6997 1.018494 8.067192 
1 1 1    4    2   26 o  225.670   1.8173  509.378   8.2019  509.552   11.581  509.203   11.618  225.709   2.5655  225.632   2.5745 0.7736206E-01 3.634500 
1 1 1    4    2   27 o  253.717   2.0126  643.858   10.212  640.758   14.365  647.027   14.521  253.099   2.8378  254.334   2.8547 -1.234726 4.025193 
1 1 1    4    2   28 o  273.960   2.1597  750.772   11.834  751.922   16.744  749.624   16.727  274.170   3.0535  273.750   3.0552 0.4193726 4.319492 
1 1 1    4    2   29 o   69.076   1.6518   47.837   2.2758   49.687   3.1440   45.800   3.2984   70.482   2.2304   67.669   2.4371 2.813599 3.303655 
1 1 1    4    2   30 o  153.400   1.4225  235.355   4.3637  235.495   6.1224  235.210   6.2212  153.446   1.9950  153.353   2.0284 0.9346008E-01 2.845031 
1 1 1    4    2   31 o  429.092   3.3183  1842.66   28.474  1826.59   39.902  1859.34   40.643  427.188   4.6704  430.997   4.7151 -3.809509 6.636559 
1 1 1    4    2   32 o  562.549   4.3363  3169.43   48.785  3149.36   68.540  3190.03   69.452  560.748   6.1115  564.350   6.1533 -3.602173 8.672585 
1 1 1    4    2   33 o  243.826   1.9703  594.702   9.6078  593.640   13.542  595.778   13.633  243.607   2.7795  244.045   2.7932 -0.4378967 3.940515 
1 1 1    4    2   34 f  324.018   2.5447  1050.44   16.490  1044.14   23.182  1056.90   23.460  323.034   3.5882  325.001   3.6092 -1.967468 5.089330 
1 1 1    4    2   35 o  452.964   3.5064  2054.27   31.765  2065.01   45.133  2043.72   44.714  454.136   4.9691  451.791   4.9486 2.345245 7.012859 
1 1 1    4    2   36 o  123.062   1.4856  151.480   3.6560  154.084   5.1793  148.894   5.1615  124.116   2.0865  122.007   2.1153 2.108482 2.971148 
1 1 1    4    2   37 o  256.034   2.0727  655.852   10.614  656.824   15.045  654.889   14.975  256.223   2.9360  255.845   2.9265 0.3773193 4.145420 
1 1 1    4    2   38 o  191.147   1.6872  365.498   6.4498  364.506   9.1065  366.496   9.1365  190.887   2.3853  191.407   2.3867 -0.5201416 3.374300 
1 1 1    4    2   39 o  420.301   3.2710  1769.11   27.496  1763.28   38.748  1775.03   39.023  419.604   4.6173  420.998   4.6346 -1.394012 6.542022 
1 1 1    4    2   40 o  180.837   1.6577  327.106   5.9949  332.208   8.5411  322.152   8.4163  182.226   2.3435  179.447   2.3451 2.779205 3.315349 
1 1 1    4    2   41 o  105.293   1.5733  110.888   3.3126  113.942   4.7234  107.932   4.6469  106.719   2.2130  103.866   2.2370 2.853394 3.146644 
1 1 1    4    2   42 o   56.360   2.4399   31.814   2.7376   35.976   3.9310   27.894   3.8148   59.944   3.2789   52.776   3.6141 7.167690 4.879877 
1 1 1    4    2   43 o  287.548   2.3046  827.899   13.253  829.798   18.804  826.025   18.682  287.875   3.2660  287.221   3.2523 0.6535950 4.609132 
1 1 1    4    2   44 o  163.643   1.5714  267.883   5.1424  263.497   7.2008  272.447   7.3462  162.277   2.2187  165.010   2.2260 -2.732681 3.142859 
1 1 1    4    2   45 o   36.576   3.5708   13.422   2.6095   12.640   3.6644   14.227   3.7168   35.492   5.1623   37.659   4.9348 -2.167336 7.141568 
1 1 1    4    2   46 o  170.783   1.6111  291.854   5.5018  290.393   7.6937  293.383   7.8708  170.347   2.2582  171.220   2.2984 -0.8726196 3.222193 
1 1 1    4    2   47 o  222.371   1.8776  494.955   8.3497  490.266   11.701  499.820   11.918  221.299   2.6437  223.443   2.6670 -2.143768 3.755274 
1 1 1    4    2   48 o  110.684   1.5295  122.399   3.3798  119.367   4.6222  125.884   4.9548  109.215   2.1161  112.153   2.2089 -2.938179 3.058953 
1 1 1    4    2   49 o  180.613   1.6398  326.420   5.9217  323.096   8.2627  329.930   8.4911  179.669   2.2994  181.557   2.3384 -1.887421 3.279567 
1 1 1    4    2   50 o  115.492   1.4882  133.486   3.4376  133.283   4.8480  133.692   4.8750  115.404   2.1004  115.580   2.1089 -0.1762848 2.976481 
1 1 1    4    2   51 o  101.872   1.5300  103.842   3.1165  102.481   4.3508  105.276   4.4664  101.187   2.1498  102.557   2.1775 -1.369705 3.059972 
1 1 1    4    2   52 f  128.085   1.4630  164.199   3.7477  163.724   5.3015  164.673   5.2986  127.899   2.0725  128.270   2.0654 -0.3703537 2.925976 
1 1 1    4    2   53 o   52.800   2.3511   28.055   2.4532   33.639   3.5179   22.768   3.4228   57.946   3.0355   47.655   3.5912 10.29073 4.702206 
1 1 1    4    2   54 o   69.254   1.8097   48.005   2.5059   46.799   3.4980   49.275   3.5917   68.361   2.5584   70.146   2.5601 -1.785011 3.619388 
1 1 1    4    2   55 o   25.682   4.3962   6.8965   2.3174   4.0835   3.2394   9.8449   3.3164   20.572   6.7854   30.792   5.5914 -10.21973 8.792357 
1 1 1    4    2   56 o   81.684   1.6759   66.640   2.7286   64.869   3.6890   68.780   4.0544   80.492   2.2915   82.875   2.4461 -2.383598 3.351795 
1 1 1    4    2   57 o  115.250   1.7035  131.903   3.7441  129.399   4.6211  136.690   6.3880  113.695   2.0322  116.805   2.7345 -3.110573 3.406930 
1 1 1    4    2   58 o  150.220   1.9515  227.993   5.8134  249.067   7.9838  204.211   8.4814  157.693   2.5314  142.747   2.9708 14.94690 3.903059 
1 1 1    4    2   59 o  208.777   2.0401  438.532   7.4397  440.344   8.6380  433.324   14.641  209.727   2.0593  207.827   3.5224 1.900497 4.080217 
1 1 1    4    2   60 o   97.978   1.7671   95.473   2.9985   94.797   3.4565   97.527   6.0279   97.323   1.7758   98.633   3.0557 -1.310028 3.534239 
1 1 1    4    2   61 o   78.941   1.9987   63.968   2.7242   65.534   3.1614   59.449   5.3689   80.910   1.9537   76.972   3.4876 3.937920 3.997499 
1 1 1    4    2   62 o   45.797   3.1840   22.041   2.5040   23.029   2.9160   19.265   4.8865   47.918   3.0427   43.676   5.5941 4.242901 6.368029 
1 1 1    4    2   63 o   70.087   2.1198   46.611   2.5988   44.029   2.9797   54.816   5.3119   66.298   2.2472   73.876   3.5951 -7.578728 4.239686 
1 1 1    4    2   64 o   91.258   1.9259   84.814   2.9900   86.039   3.4367   81.001   6.0649   92.700   1.8537   89.816   3.3763 2.883904 3.851704 
1 1 1    4    2   65 o  167.010   1.8228  280.704   5.2549  281.756   6.0644  277.535   10.528  167.749   1.8076  166.270   3.1658 1.478958 3.645525 
1 1 1    4    2   66 o   89.038   2.0081   82.622   3.0368   85.610   3.5091   73.708   6.0611   92.454   1.8978   85.622   3.5394 6.831345 4.016106 
1 1 1    4    2   67 f  144.023   1.6315  206.171   4.6125  199.047   5.9307  217.077   7.3378  140.933   2.1041  147.113   2.4939 -6.180908 3.262939 
1 1 1    4    2   68 o  191.088   1.6968  366.043   6.4829  372.758   9.3028  359.704   9.0393  192.788   2.4127  189.388   2.3864 3.399780 3.393564 
1 1 1    4    2   69 o   29.756   4.6667   9.3957   2.7061   8.7749   3.7450   10.074   3.9148   28.711   6.6475   30.800   6.5515 -2.088209 9.333351 
1 1 1    4    2   70 o  107.075   1.5818  114.919   3.3833  113.153   4.6538  116.900   4.9272  106.210   2.1908  107.940   2.2824 -1.730011 3.163691 
1 1 1    4    2   71 o   86.921   1.7778   75.788   3.0884   72.124   4.2921   79.721   4.4474   84.743   2.5324   89.100   2.4958 -4.356873 3.555574 
1 1 1    4    2   72 o   58.243   2.4542   34.275   2.8547   34.945   3.9575   33.547   4.1218   58.854   3.3621   57.632   3.5760 1.222862 4.908317 
1 1 1    4    2   73 o   64.373   2.3875   41.950   3.0663   43.767   4.2536   39.985   4.4241   65.855   3.2295   62.892   3.5172 2.963184 4.775004 
1 1 1    4    2   74 o   51.460   2.9741   26.947   3.0592   28.104   4.3463   25.811   4.3069   52.570   4.1338   50.350   4.2769 2.219772 5.948126 
1 1 1    4    2   75 o   16.334   5.0471  -0.5501   3.1411  -1.2311   4.4807   0.1080   4.4048   15.820   7.0299   16.847   7.2437 -1.026437 10.09411 
1 1 1    4    2   76 o   49.009   3.3556   25.098   3.1962   31.561   4.5038   18.541   4.5365   55.655   4.0462   42.363   5.3542 13.29150 6.711160 
1 1 1    4    2   77 o  106.160   1.8291  113.627   3.8818  112.493   5.3981  114.842   5.5862  105.622   2.5554  106.697   2.6178 -1.074982 3.658250 
1 1 1    4    2   78 o   95.872   1.9020   92.774   3.6468   93.170   5.1832   92.387   5.1318   96.072   2.6975   95.672   2.6820 0.3995819 3.803921 
1 1 1    4    2   79 o   24.134   5.0691   5.4872   3.2162   11.349   4.4488  -0.9307   4.6551   32.007   7.1342   16.261   7.2031 15.74578 10.13810 
1 1 1    4    2   80 o  106.403   1.8322  114.357   3.8980  114.988   5.4564  113.699   5.5704  106.717   2.5565  106.090   2.6253 0.6272125 3.664440 
1 1 1    4    2   81 o   79.372   2.2090   63.853   3.5036   67.373   4.9846   60.416   4.9256   81.557   3.0559   77.187   3.1907 4.370209 4.418052 
1 1 1    4    2   82 o   53.914   3.0154   29.962   3.2245   34.639   4.5946   25.422   4.5265   58.177   3.9488   49.651   4.5583 8.525932 6.030855 
1 1 1    4    2   83 f   90.758   2.0049   83.477   3.6342   89.012   5.1636   78.045   5.1157   93.773   2.7532   87.743   2.9151 6.030701 4.009791 
1 1 1    4    2   84 o   53.337   3.5236   29.858   3.7239   32.988   5.1408   26.401   5.4016   56.478   4.5512   50.197   5.3805 6.280949 7.047170 
1 1 1    4    2   85 o   94.431   3.1774   93.749   5.5534   96.704   6.7600   87.615   9.7398   97.374   3.4711   91.487   5.3230 5.887390 6.354803 
1 1 1    4    2   86 o   91.009   5.8510   87.761   10.650   87.761   10.650  ?   ?    91.009   5.8510  ?   ?       ?      ? 
1 1 1    4    2   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    2   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3    0 o   85.227   1.5427   72.752   2.6242   69.356   3.6675   76.315   3.7566   83.184   2.2079   87.271   2.1552 0.000000 0.000000 
1 1 1    4    3    1 o  122.837   1.1448  150.915   2.8122  151.531   4.0027  150.313   3.9520  123.085   1.6260  122.589   1.6119 0.4954834 2.289549 
1 1 1    4    3    2 o  221.354   1.7461  490.178   7.7294  486.415   10.855  494.049   11.009  220.492   2.4615  222.215   2.4771 -1.722580 3.492117 
1 1 1    4    3    3 o  195.454   1.5657  382.163   6.1202  384.340   8.7017  380.032   8.6096  196.005   2.2198  194.904   2.2087 1.101181 3.131394 
1 1 1    4    3    4 o  173.733   1.4219  301.893   4.9399  304.665   7.0504  299.220   6.9236  174.516   2.0200  172.950   2.0016 1.566177 2.843734 
1 1 1    4    3    5 o   87.988   1.1218   77.432   1.9739   75.942   2.7809   78.946   2.8022   87.135   1.5957   88.842   1.5771 -1.706963 2.243544 
1 1 1    4    3    6 o   74.819   1.1840   55.991   1.7716   56.143   2.5223   55.842   2.4890   74.920   1.6833   74.719   1.6656 0.2008972 2.368042 
1 1 1    4    3    7 o  138.564   1.2216  192.049   3.3853  191.665   4.7955  192.431   4.7795  138.425   1.7322  138.702   1.7229 -0.2766876 2.443127 
1 1 1    4    3    8 o  235.553   1.8525  555.014   8.7254  547.918   12.190  562.470   12.495  234.010   2.6046  237.096   2.6350 -3.085602 3.704977 
1 1 1    4    3    9 o  298.212   2.3152  890.062   13.808  892.836   19.592  887.322   19.465  298.674   3.2798  297.751   3.2686 0.9228210 4.630431 
1 1 1    4    3   10 o  252.041   1.9748  635.598   9.9541  639.030   14.152  632.238   14.003  252.714   2.8001  251.368   2.7854 1.345840 3.949558 
1 1 1    4    3   11 o  200.712   1.6129  402.912   6.4735  398.379   9.0512  407.660   9.2622  199.557   2.2678  201.867   2.2941 -2.310272 3.225843 
1 1 1    4    3   12 o  346.561   2.6812  1201.76   18.578  1220.55   26.686  1184.08   25.880  349.187   3.8211  343.936   3.7623 5.251312 5.362440 
1 1 1    4    3   13 o  357.835   2.7675  1281.74   19.806  1280.64   27.990  1282.85   28.031  357.681   3.9128  357.989   3.9151 -0.3080444 5.535095 
1 1 1    4    3   14 o  160.571   1.3649  257.881   4.3832  259.628   6.2205  256.159   6.1774  161.111   1.9305  160.031   1.9301 1.080139 2.729822 
1 1 1    4    3   15 o  312.867   2.4284  979.512   15.195  980.924   21.515  978.106   21.464  313.092   3.4359  312.642   3.4327 0.4498291 4.856831 
1 1 1    4    3   16 o  209.396   1.8102  439.737   7.5385  427.201   11.183  450.178   10.206  206.650   2.7057  212.142   2.4055 -5.492691 3.620415 
1 1 1    4    3   17 o  233.332   1.8461  544.605   8.6151  544.507   12.169  544.704   12.198  233.311   2.6079  233.353   2.6137 -0.4196167E-01 3.692239 
1 1 1    4    3   18 o  233.350   1.8483  544.648   8.6258  542.302   12.136  547.042   12.262  232.843   2.6062  233.858   2.6217 -1.015106 3.696642 
1 1 1    4    3   19 o  302.992   2.3562  918.343   14.278  923.648   20.305  913.155   20.081  303.858   3.3412  302.127   3.3232 1.730347 4.712487 
1 1 1    4    3   20 o   79.287   1.3036   62.804   2.0659   59.888   2.8729   65.926   2.9730   77.383   1.8563   81.191   1.8309 -3.807632 2.607266 
1 1 1    4    3   21 o  399.590   3.0849  1597.60   24.654  1602.45   34.963  1592.81   34.770  400.193   4.3683  398.987   4.3572 1.205322 6.169881 
1 1 1    4    3   22 o  336.115   2.6064  1130.08   17.519  1121.83   24.594  1138.58   24.962  334.870   3.6722  337.360   3.6997 -2.490509 5.212704 
1 1 1    4    3   23 o  217.658   1.7485  473.671   7.6095  481.249   10.907  466.486   10.621  219.353   2.4863  215.963   2.4591 3.390259 3.496914 
1 1 1    4    3   24 o  104.248   1.6291  103.653   3.2719   91.371   4.0265  127.523   5.6135   95.581   2.1063  112.915   2.4857 -17.33376 3.258131 
1 1 1    4    3   25 o  349.973   2.7152  1225.25   19.004  1215.58   26.660  1235.23   27.095  348.570   3.8242  351.375   3.8556 -2.805206 5.430492 
1 1 1    4    3   26 o  560.258   4.3117  3142.67   48.313  3138.93   68.239  3146.43   68.411  559.925   6.0936  560.592   6.1017 -0.6674194 8.623334 
1 1 1    4    3   27 o  226.662   1.8248  513.865   8.2722  516.332   11.730  511.423   11.668  227.204   2.5813  226.121   2.5800 1.082611 3.649590 
1 1 1    4    3   28 o  239.212   1.9117  572.370   9.1458  570.818   12.894  573.941   12.975  238.885   2.6988  239.538   2.7083 -0.6522827 3.823375 
1 1 1    4    3   29 o  370.108   2.8707  1370.51   21.247  1357.82   29.761  1383.70   30.342  368.362   4.0397  371.854   4.0798 -3.492493 5.741419 
1 1 1    4    3   30 o  303.763   2.3813  923.064   14.466  931.122   20.614  915.244   20.306  305.069   3.3785  302.457   3.3569 2.611450 4.762672 
1 1 1    4    3   31 o  148.928   1.4204  221.760   4.2301  217.988   5.9141  225.711   6.0529  147.632   2.0030  150.224   2.0146 -2.592499 2.840898 
1 1 1    4    3   32 o  658.528   5.0727  4346.13   66.808  4327.02   94.046  4365.60   94.921  657.070   7.1565  659.985   7.1912 -2.915100 10.14536 
1 1 1    4    3   33 o  377.590   2.9354  1426.88   22.167  1422.46   31.245  1431.36   31.455  377.003   4.1438  378.178   4.1588 -1.175385 5.870838 
1 1 1    4    3   34 o  337.405   2.6399  1139.24   17.814  1141.26   25.230  1137.23   25.157  337.703   3.7355  337.107   3.7313 0.5961304 5.279776 
1 1 1    4    3   35 o  136.198   1.4438  185.524   3.9325  184.316   5.5211  186.768   5.6027  135.748   2.0336  136.648   2.0501 -0.8999634 2.887596 
1 1 1    4    3   36 o  270.263   2.5127  729.128   13.557  702.478   18.506  759.993   19.916  264.950   3.4924  275.576   3.6135 -10.62610 5.025320 
1 1 1    4    3   37 o   27.853   4.6169   8.1790   2.5578   10.206   3.5632   6.0237   3.6739   31.404   5.8905   24.301   7.1108 7.102737 9.233723 
1 1 1    4    3   38 o  237.327   1.9557  563.529   9.2828  565.682   13.166  561.401   13.091  237.778   2.7685  236.876   2.7632 0.9011993 3.911456 
1 1 1    4    3   39 o  179.331   1.6390  321.690   5.8781  325.943   8.3680  317.549   8.2588  180.501   2.3180  178.161   2.3178 2.339432 3.277988 
1 1 1    4    3   40 o   92.070   1.9286   86.554   3.4516   93.606   4.5002   76.478   5.3790   96.726   2.3262   87.413   3.0768 9.312866 3.857199 
1 1 1    4    3   41 o  208.716   1.7907  435.929   7.4749  435.073   10.553  436.791   10.589  208.510   2.5307  208.921   2.5342 -0.4110870 3.581409 
1 1 1    4    3   42 o  424.553   3.3084  1807.20   28.091  1814.21   39.866  1800.29   39.590  425.369   4.6860  423.737   4.6716 1.631470 6.616808 
1 1 1    4    3   43 o  165.742   1.5687  274.849   5.1996  273.453   7.2923  276.292   7.4159  165.315   2.2056  166.170   2.2314 -0.8548126 3.137487 
1 1 1    4    3   44 o  117.539   1.4786  138.224   3.4757  139.961   4.9331  136.513   4.8979  118.272   2.0855  116.806   2.0966 1.466393 2.957195 
1 1 1    4    3   45 o  137.153   1.4847  188.156   4.0717  191.789   5.8300  184.696   5.6891  138.445   2.1055  135.861   2.0937 2.584000 2.969349 
1 1 1    4    3   46 o   65.518   1.9623   42.973   2.5698   43.101   3.6999   42.854   3.5720   65.612   2.8196   65.425   2.7299 0.1862488 3.924546 
1 1 1    4    3   47 o   56.402   2.1741   31.837   2.4515   33.013   3.5197   30.728   3.4164   57.414   3.0652   55.390   3.0839 2.023396 4.348123 
1 1 1    4    3   48 o   57.346   2.1640   32.956   2.4794   31.154   3.5004   34.770   3.5124   55.770   3.1382   58.922   2.9805 -3.152317 4.328043 
1 1 1    4    3   49 o  212.071   1.8021  450.206   7.6430  446.748   10.735  453.761   10.884  211.246   2.5408  212.896   2.5562 -1.650314 3.604190 
1 1 1    4    3   50 o  211.544   1.7919  448.046   7.5813  447.464   10.685  448.637   10.759  211.406   2.5270  211.681   2.5413 -0.2753754 3.583869 
1 1 1    4    3   51 f  201.635   1.7350  407.041   6.9965  409.906   9.9434  404.231   9.8462  202.338   2.4571  200.933   2.4501 1.405045 3.469968 
1 1 1    4    3   52 o  177.263   1.7115  314.039   6.0150  310.511   7.9762  318.690   9.1590  176.124   2.2644  178.403   2.5670 -2.278564 3.422959 
1 1 1    4    3   53 o  139.583   1.5401  195.027   4.2809  194.979   5.7907  195.084   6.3571  139.571   2.0745  139.596   2.2770 -0.2449036E-01 3.080255 
1 1 1    4    3   54 o  214.638   1.7862  464.195   7.3039  470.858   9.0787  451.969   12.298  216.884   2.0930  212.392   2.8950 4.491989 3.572341 
1 1 1    4    3   55 o  220.822   2.1378  485.928   8.1083  483.358   9.3135  493.975   16.480  219.740   2.1192  221.903   3.7134 -2.162567 4.275523 
1 1 1    4    3   56 o   99.039   1.8150   97.013   3.2600   95.369   3.8513  101.167   6.1225   97.610   1.9728  100.467   3.0470 -2.856667 3.629934 
1 1 1    4    3   57 o  158.533   1.7574  253.170   4.8420  254.678   5.6097  248.764   9.5892  159.525   1.7582  157.542   3.0434 1.983490 3.514771 
1 1 1    4    3   58 o  150.778   1.7533  226.382   4.5135  225.182   5.1697  230.229   9.2566  150.004   1.7232  151.553   3.0539 -1.549042 3.506555 
1 1 1    4    3   59 f  135.892   1.7218  185.410   4.0188  185.841   4.6248  184.079   8.1209  136.271   1.6969  135.513   2.9964 0.7583008 3.443506 
1 1 1    4    3   60 o  105.689   1.7452  110.415   3.1433  109.105   3.5914  114.704   6.4980  104.412   1.7198  106.967   3.0374 -2.555214 3.490500 
1 1 1    4    3   61 o  153.046   1.7427  237.158   4.6597  239.860   5.4210  229.515   9.1183  154.802   1.7510  151.289   3.0136 3.513138 3.485302 
1 1 1    4    3   62 o   88.244   1.9023   77.748   2.8920   77.450   3.3280   78.666   5.8447   87.953   1.8919   88.534   3.3008 -0.5808487 3.804574 
1 1 1    4    3   63 o  193.667   1.9636  376.611   6.5690  377.129   7.5789  375.046   13.171  194.068   1.9526  193.267   3.4074 0.8010864 3.927245 
1 1 1    4    3   64 o   43.677   3.4212   19.023   2.5288   18.830   2.8828   19.665   5.2668   43.304   3.3286   44.050   5.9782 -0.7461128 6.842412 
1 1 1    4    3   65 o   41.413   3.5698   16.818   2.5027   16.385   2.8433   18.306   5.2732   40.375   3.5211   42.451   6.2110 -2.075287 7.139678 
1 1 1    4    3   66 o   97.252   1.8568   93.790   3.1046   92.763   3.5630   97.030   6.3273   96.237   1.8512   98.268   3.2194 -2.030785 3.713690 
1 1 1    4    3   67 o  156.509   1.8106  247.272   4.8796  248.764   5.6280  242.755   9.7929  157.597   1.7856  155.421   3.1505 2.176300 3.621272 
1 1 1    4    3   68 o   91.797   1.7344   85.183   3.1507   89.936   4.2354   79.295   4.7145   94.710   2.2360   88.884   2.6521 5.826187 3.468859 
1 1 1    4    3   69 o   82.314   1.9080   68.630   3.1068   72.778   4.1793   63.507   4.6450   85.150   2.4541   79.479   2.9221 5.670753 3.815951 
1 1 1    4    3   70 o   37.993   3.5327   14.705   2.6767   15.397   3.7101   13.953   3.8655   38.955   4.7620   37.030   5.2194 1.925083 7.065309 
1 1 1    4    3   71 o   47.975   2.9043   23.292   2.7861   22.799   3.8968   23.806   3.9851   47.457   4.1056   48.493   4.1090 -1.036091 5.808578 
1 1 1    4    3   72 f   83.814   1.8625   70.749   3.1178   73.205   4.3486   68.151   4.4724   85.329   2.5481   82.299   2.7172 3.029228 3.725042 
1 1 1    4    3   73 o   82.454   1.9114   68.330   3.1492   65.556   4.3433   71.405   4.5728   80.695   2.6912   84.213   2.7151 -3.517586 3.822845 
1 1 1    4    3   74 o   79.012   2.0669   63.194   3.2549   67.977   4.5527   58.194   4.6554   82.115   2.7722   75.909   3.0664 6.206772 4.133740 
1 1 1    4    3   75 o   29.803   5.2198   9.7315   3.1352   7.4074   4.3510   12.241   4.5215   26.081   7.7680   33.524   6.9745 -7.443050 10.43963 
1 1 1    4    3   76 f   27.598   5.3307   8.4422   3.1817   11.552   4.4084   5.0611   4.5966   32.482   6.9864   22.715   8.0532 9.766748 10.66133 
1 1 1    4    3   77 o   64.756   2.6079   42.615   3.3739   39.959   4.6762   45.499   4.8726   62.641   3.7326   66.871   3.6433 -4.229546 5.215883 
1 1 1    4    3   78 o   55.618   2.8859   31.628   3.2063   29.764   4.5214   33.513   4.5475   53.936   4.1915   57.300   3.9681 -3.363876 5.771858 
1 1 1    4    3   79 o   57.144   2.8399   33.455   3.2429   34.295   4.5338   32.576   4.6405   57.912   3.9143   56.377   4.1156 1.535496 5.679814 
1 1 1    4    3   80 o  108.024   1.8053  117.843   3.8960  119.386   5.4071  116.177   5.6186  108.786   2.4852  107.262   2.6191 1.523842 3.610521 
1 1 1    4    3   81 o  126.065   1.7086  160.279   4.3066  164.329   6.0849  156.213   6.0960  127.675   2.3830  124.454   2.4491 3.221077 3.417105 
1 1 1    4    3   82 o   29.399   5.2793   9.6937   3.1097   9.0750   4.2719   10.391   4.5355   28.417   7.4322   30.381   7.4998 -1.964203 10.55862 
1 1 1    4    3   83 o   66.560   2.6211   45.819   3.4427   53.255   4.8128   38.028   4.9266   72.297   3.3285   60.822   4.0500 11.47461 5.242221 
1 1 1    4    3   84 o   31.816   5.7360   11.120   3.7743   7.0437   5.0052   16.494   5.7467   25.350   8.4344   38.283   7.7762 -12.93339 11.47206 
1 1 1    4    3   85 o   63.300   4.4731   41.039   5.3462   37.592   6.4588   48.541   9.5281   59.818   5.3988   66.783   7.1336 -6.965393 8.946239 
1 1 1    4    3   86 o  129.388   4.6058  173.717   11.919  173.717   11.919  ?   ?   129.388   4.6058  ?   ?       ?      ? 
1 1 1    4    3   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    3   91 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4    0 o   54.692   2.0403   30.256   2.2116   28.724   3.2007   31.655   3.0596   53.330   3.0211   56.055   2.7431 0.000000 0.000000 
1 1 1    4    4    1 o  209.321   1.6624  438.324   6.9592  440.043   9.8877  436.637   9.7966  209.728   2.3573  208.915   2.3446 0.8127136 3.324757 
1 1 1    4    4    2 o  134.679   1.2035  181.424   3.2416  181.507   4.5767  181.340   4.5921  134.710   1.6987  134.648   1.7052 0.6204224E-01 2.406959 
1 1 1    4    4    3 f   22.543   3.2289   5.3947   1.4262   7.4829   1.9877   3.1789   2.0475   27.341   3.6349   17.745   5.3377 9.596867 6.457810 
1 1 1    4    4    4 o  185.731   1.5028  345.069   5.5821  345.905   7.9294  344.247   7.8597  185.954   2.1321  185.508   2.1184 0.4456329 3.005573 
1 1 1    4    4    5 o   53.685   1.4847   28.805   1.5934   29.606   2.2977   28.064   2.2115   54.403   2.1117   52.967   2.0876 1.435200 2.969467 
1 1 1    4    4    6 o  204.675   1.6339  419.068   6.6885  417.686   9.4367  420.464   9.4814  204.336   2.3091  205.014   2.3124 -0.6784363 3.267893 
1 1 1    4    4    7 o  104.997   1.1246  110.206   2.3610  112.946   3.3861  107.613   3.2938  106.267   1.5932  103.728   1.5877 2.539070 2.249235 
1 1 1    4    4    8 o  215.988   1.7172  466.690   7.4177  466.450   10.500  466.928   10.480  215.933   2.4314  216.044   2.4255 -0.1107941 3.434314 
1 1 1    4    4    9 o  200.601   1.6093  402.539   6.4567  403.121   9.1244  401.956   9.1380  200.746   2.2726  200.456   2.2793 0.2902985 3.218700 
1 1 1    4    4   10 o  405.756   3.1301  1648.21   25.400  1658.12   36.133  1638.52   35.712  406.961   4.4393  404.551   4.4138 2.409973 6.260139 
1 1 1    4    4   11 o   94.436   1.2747   88.440   2.3667   85.275   3.0526   93.209   3.7471   92.337   1.6530   96.534   1.9408 -4.197304 2.549304 
1 1 1    4    4   12 o  267.347   2.0891  715.054   11.170  712.401   15.732  717.750   15.862  266.848   2.9478  267.847   2.9609 -0.9995117 4.178129 
1 1 1    4    4   13 o  182.917   1.4965  334.605   5.4740  331.454   7.6684  337.879   7.8164  182.040   2.1063  183.795   2.1264 -1.755478 2.992969 
1 1 1    4    4   14 o  102.687   1.1545  105.315   2.3691  101.786   3.2735  109.196   3.4332  100.883   1.6224  104.491   1.6428 -3.607574 2.308908 
1 1 1    4    4   15 o  451.805   3.4803  2043.15   31.448  2040.77   44.412  2045.54   44.536  451.541   4.9179  452.068   4.9259 -0.5272217 6.960555 
1 1 1    4    4   16 o  466.789   3.5965  2180.79   33.575  2190.07   47.664  2171.65   47.303  467.774   5.0947  465.804   5.0775 1.970123 7.192901 
1 1 1    4    4   17 o  358.287   2.7701  1284.31   19.850  1282.95   28.040  1285.68   28.105  358.097   3.9151  358.478   3.9201 -0.3810120 5.540289 
1 1 1    4    4   18 o  390.311   3.0127  1524.25   23.517  1521.36   33.195  1527.16   33.322  389.940   4.2565  390.683   4.2646 -0.7426147 6.025307 
1 1 1    4    4   19 o  334.750   2.5928  1120.97   17.358  1115.55   24.425  1126.51   24.673  333.932   3.6571  335.568   3.6764 -1.636108 5.185574 
1 1 1    4    4   20 o  414.803   3.1988  1721.42   26.534  1705.67   37.183  1737.76   37.876  412.871   4.5030  416.734   4.5444 -3.863770 6.397507 
1 1 1    4    4   21 o  189.204   2.1928  358.053   8.2966  356.156   11.621  360.025   11.848  188.693   3.0795  189.714   3.1226 -1.021286 4.385633 
1 1 1    4    4   22 f   99.831   1.2554   99.668   2.5063  101.874   3.5581   97.496   3.5309  100.927   1.7627   98.735   1.7881 2.192642 2.510840 
1 1 1    4    4   23 o  505.944   3.8977  2562.25   39.440  2570.50   55.923  2554.08   55.633  506.754   5.5177  505.135   5.5067 1.619629 7.795457 
1 1 1    4    4   24 o  434.990   3.3563  1893.27   29.196  1876.27   40.918  1910.90   41.670  433.002   4.7249  436.977   4.7680 -3.974701 6.712537 
1 1 1    4    4   25 o  378.542   2.9280  1433.78   22.167  1435.48   31.379  1432.08   31.319  378.767   4.1423  378.317   4.1392 0.4493103 5.855926 
1 1 1    4    4   26 o  333.753   2.5917  1113.71   17.290  1092.63   23.982  1136.53   24.951  330.468   3.6285  337.039   3.7016 -6.570831 5.183392 
1 1 1    4    4   27 o  583.413   4.4926  3409.05   52.417  3386.17   73.610  3432.59   74.658  581.431   6.3301  585.396   6.3767 -3.965210 8.985162 
1 1 1    4    4   28 o  172.618   1.4952  297.918   5.1603  293.947   7.1915  302.132   7.4087  171.433   2.0975  173.803   2.1314 -2.369888 2.990342 
1 1 1    4    4   29 o  162.676   1.4542  264.682   4.7313  264.602   6.6710  264.763   6.7112  162.651   2.0507  162.701   2.0624 -0.4939270E-01 2.908455 
1 1 1    4    4   30 o  209.791   1.7333  440.242   7.2727  441.720   10.272  438.757   10.299  210.144   2.4440  209.438   2.4586 0.7062073 3.466685 
1 1 1    4    4   31 o  250.133   2.1709  625.928   10.754  625.970   16.394  625.896   14.248  250.132   3.2772  250.133   2.8480 -0.2746582E-03 4.341768 
1 1 1    4    4   32 o  176.293   1.5527  310.686   5.4700  306.733   7.5589  315.032   7.9255  175.117   2.1582  177.469   2.2329 -2.351791 3.105478 
1 1 1    4    4   33 o  176.180   1.5604  310.333   5.4952  306.538   7.6251  314.435   7.9264  175.060   2.1779  177.299   2.2353 -2.239380 3.120841 
1 1 1    4    4   34 o  127.219   1.4461  161.857   3.6790  163.773   5.2500  160.008   5.1571  127.959   2.0514  126.479   2.0387 1.479225 2.892190 
1 1 1    4    4   35 o  366.732   2.8618  1346.16   20.989  1339.05   29.503  1353.44   29.867  365.754   4.0331  367.711   4.0612 -1.957001 5.723576 
1 1 1    4    4   36 o  269.147   2.1616  724.781   11.635  730.538   16.562  719.172   16.349  270.202   3.0648  268.093   3.0491 2.109283 4.323185 
1 1 1    4    4   37 o  154.790   1.7607  239.982   5.4444  250.627   7.6456  229.032   7.7546  158.279   2.4152  151.302   2.5626 6.976517 3.521408 
1 1 1    4    4   38 o  293.037   2.3315  859.371   13.663  867.114   19.483  851.878   19.166  294.335   3.3096  291.740   3.2848 2.595337 4.662945 
1 1 1    4    4   39 o  196.779   2.3982  378.423   9.2988  442.311   14.784  336.608   11.961  210.185   3.5170  183.373   3.2613 26.81142 4.796420 
1 1 1    4    4   40 o  371.434   2.9063  1382.31   21.590  1386.11   30.596  1378.54   30.469  371.942   4.1131  370.926   4.1072 1.016144 5.812579 
1 1 1    4    4   41 o  189.256   1.6658  358.419   6.3053  358.142   8.9060  358.698   8.9283  189.182   2.3538  189.329   2.3579 -0.1464691 3.331656 
1 1 1    4    4   42 o  172.375   1.5696  297.322   5.4110  299.353   7.6384  295.277   7.6663  172.966   2.2081  171.784   2.2314 1.182678 3.139203 
1 1 1    4    4   43 o  146.273   1.4837  213.879   4.3385  221.604   6.2488  206.689   6.0282  148.821   2.0994  143.726   2.0971 5.095261 2.967404 
1 1 1    4    4   44 o  179.507   1.6087  322.458   5.7752  321.570   8.1195  323.368   8.2162  179.258   2.2647  179.757   2.2854 -0.4990845 3.217438 
1 1 1    4    4   45 o   91.366   1.5500   83.588   2.8305   86.367   3.9847   80.759   4.0214   92.900   2.1446   89.831   2.2383 3.069504 3.099900 
1 1 1    4    4   46 o   20.642   4.8483   3.9246   2.3747   2.6972   3.2591   5.3138   3.4671   18.378   6.7544   22.905   6.9571 -4.526781 9.696565 
1 1 1    4    4   47 o  259.052   2.0880  671.962   10.817  678.087   15.436  666.053   15.161  260.210   2.9661  257.894   2.9394 2.316071 4.175907 
1 1 1    4    4   48 o  254.453   2.3755  648.685   12.089  641.931   17.013  655.572   17.180  253.115   3.3607  255.790   3.3583 -2.675720 4.751049 
1 1 1    4    4   49 o  105.069   1.5254  110.350   3.1937  108.898   4.3218  112.098   4.7402  104.311   2.0716  105.826   2.2396 -1.514458 3.050799 
1 1 1    4    4   50 o   78.986   1.6352   62.441   2.5800   62.183   3.5576   62.728   3.7472   78.815   2.2569   79.156   2.3669 -0.3407898 3.270483 
1 1 1    4    4   51 o  143.194   1.6635  207.336   4.1519  209.533   4.8231  201.049   8.1590  144.713   1.6665  141.676   2.8795 3.037170 3.326926 
1 1 1    4    4   52 o  107.446   1.6964  118.620   3.1589  121.851   3.6751  109.484   6.1806  110.354   1.6652  104.537   2.9562 5.816154 3.392897 
1 1 1    4    4   53 o   75.498   2.0607   58.527   2.5779   59.693   2.9344   54.583   5.3959   77.229   1.8998   73.767   3.6574 3.462265 4.121408 
1 1 1    4    4   54 o   89.220   1.7914   79.661   3.1965   79.661   3.1965  ?   ?    89.220   1.7914  ?   ?       ?      ? 
1 1 1    4    4   55 o   63.640   2.3192   40.794   2.5012   40.960   2.8620   40.255   5.1456   63.961   2.2373   63.319   4.0632 0.6420860 4.638478 
1 1 1    4    4   56 f  253.906   2.3683  650.181   10.495  654.119   12.186  638.874   20.648  255.577   2.3840  252.235   4.0930 3.341980 4.736691 
1 1 1    4    4   57 o   92.266   1.8411   85.675   2.8627   86.019   3.2676   84.537   5.9376   92.710   1.7623   91.822   3.2332 0.8874054 3.682278 
1 1 1    4    4   58 o  207.058   2.0173  433.722   7.3357  438.251   8.5561  421.155   14.252  209.227   2.0447  204.888   3.4780 4.338882 4.034506 
1 1 1    4    4   59 o   55.127   2.5908   29.945   2.4440   29.443   2.7948   31.575   5.0380   54.213   2.5776   56.040   4.4950 -1.826923 5.181600 
1 1 1    4    4   60 o   40.531   3.4655   16.171   2.3989   15.836   2.7389   17.273   4.9711   39.724   3.4474   41.338   6.0128 -1.613636 6.931004 
1 1 1    4    4   61 o  157.001   1.7378  248.250   4.7309  249.544   5.4738  244.429   9.4055  157.892   1.7334  156.110   3.0125 1.782196 3.475580 
1 1 1    4    4   62 o   64.354   2.4510   42.422   2.5985   43.086   2.9483   40.112   5.4999   65.582   2.2478   63.126   4.3563 2.456852 4.902047 
1 1 1    4    4   63 o  155.729   1.7680  244.455   4.7502  245.818   5.4830  240.353   9.5114  156.697   1.7496  154.762   3.0729 1.935318 3.536063 
1 1 1    4    4   64 o   49.010   3.1627   25.332   2.5314   26.233   2.8795   22.266   5.3114   51.136   2.8155   46.885   5.6643 4.251759 6.325467 
1 1 1    4    4   65 f  119.905   1.7369  143.726   3.5852  143.303   4.1250  145.032   7.2488  119.629   1.7241  120.182   3.0158 -0.5529556 3.473805 
1 1 1    4    4   66 o   23.680   5.2565   5.7554   2.5824   6.1119   2.9813   4.6843   5.1679   24.040   6.1702   23.320   8.5117 0.7204380 10.51290 
1 1 1    4    4   67 o   27.510   4.8249   9.0506   2.5844   10.700   2.9715   3.9272   5.2367   32.538   4.5662   22.481   8.5012 10.05687 9.649853 
1 1 1    4    4   68 o   85.448   2.0507   73.898   2.9695   74.360   3.4004   72.415   6.0949   86.130   1.9740   84.765   3.5951 1.365211 4.101410 
1 1 1    4    4   69 o  112.351   1.5523  126.851   3.3324  127.414   4.1460  125.823   5.6009  112.756   1.8385  111.946   2.5016 0.8095551 3.104534 
1 1 1    4    4   70 f   45.294   3.1451   20.497   2.8279   18.170   3.7378   23.612   4.3245   42.337   4.4144   48.252   4.4812 -5.914719 6.290284 
1 1 1    4    4   71 o   84.871   1.8185   72.350   3.0848   70.543   4.2726   74.318   4.4586   83.769   2.5502   85.974   2.5930 -2.204391 3.636910 
1 1 1    4    4   72 o  146.272   1.5991  215.000   4.6749  216.619   6.5077  213.273   6.7199  146.854   2.2157  145.689   2.3062 1.165375 3.198142 
1 1 1    4    4   73 o   71.492   2.1921   51.679   3.1281   52.828   4.3203   50.412   4.5351   72.354   2.9856   70.630   3.2105 1.724342 4.384143 
1 1 1    4    4   74 o  112.038   1.7092  126.508   3.8243  130.464   5.3219  122.285   5.4993  113.876   2.3367  110.201   2.4951 3.674095 3.418455 
1 1 1    4    4   75 o   76.413   2.2243   58.778   3.3876   55.768   4.5664   62.462   5.0520   74.268   3.0743   78.558   3.2155 -4.290161 4.448638 
1 1 1    4    4   76 o  142.933   1.6784  205.672   4.7909  203.553   6.5823  208.059   6.9865  142.176   2.3148  143.690   2.4311 -1.513687 3.356871 
1 1 1    4    4   77 o   55.008   2.9829   31.078   3.2677   33.423   4.5487   28.578   4.6975   57.229   3.9740   52.786   4.4496 4.443699 5.965882 
1 1 1    4    4   78 o   50.692   3.1415   26.439   3.1806   24.815   4.4885   28.076   4.5075   49.087   4.5720   52.297   4.3095 -3.210415 6.282906 
1 1 1    4    4   79 o   28.917   5.2760   9.4636   3.1939   12.656   4.4447   6.0549   4.5927   33.942   6.7874   23.893   8.0793 10.04886 10.55199 
1 1 1    4    4   80 o  100.338   1.8682  101.757   3.7451  105.549   5.2488   97.824   5.3451  102.272   2.5661   98.405   2.7159 3.866982 3.736461 
1 1 1    4    4   81 o   59.434   2.8212   36.062   3.3449   34.680   4.5399   37.703   4.9471   58.224   3.8987   60.644   4.0788 -2.420540 5.642407 
1 1 1    4    4   82 o   59.609   2.8446   36.697   3.3628   41.648   4.7274   31.627   4.7847   63.822   3.7036   55.397   4.3185 8.424427 5.689158 
1 1 1    4    4   83 o   69.025   2.7655   49.689   3.7465   56.763   5.1085   41.456   5.5110   74.632   3.4225   63.417   4.3451 11.21465 5.531091 
1 1 1    4    4   84 o   58.413   3.6975   36.107   4.2271   38.218   5.5524   33.197   6.5195   60.770   4.5684   56.055   5.8153 4.715145 7.395096 
1 1 1    4    4   85 o   76.238   4.5047   60.175   6.8686   60.175   6.8686  ?   ?    76.238   4.5047  ?   ?       ?      ? 
1 1 1    4    4   86 o  120.104   5.3439  151.839   12.837  151.839   12.837  ?   ?   120.104   5.3439  ?   ?       ?      ? 
1 1 1    4    4   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    4   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5    0 o   91.899   1.5631   84.290   2.8405   86.826   4.3645   82.427   3.7412   93.085   2.3477   90.714   2.0645 0.000000 0.000000 
1 1 1    4    5    1 o  226.528   1.7818  513.310   8.0722  515.599   11.461  511.056   11.372  227.029   2.5241  226.027   2.5155 1.002151 3.563526 
1 1 1    4    5    2 o  123.288   1.1491  151.990   2.8331  149.842   3.9707  154.217   4.0435  122.402   1.6220  124.175   1.6282 -1.773872 2.298206 
1 1 1    4    5    3 o  478.005   3.6828  2288.07   35.207  2281.35   49.643  2294.88   49.940  477.299   5.2004  478.711   5.2161 -1.411407 7.365558 
1 1 1    4    5    4 o  318.001   2.4620  1011.85   15.658  1009.08   22.087  1014.66   22.202  317.563   3.4776  318.439   3.4860 -0.8755798 4.924036 
1 1 1    4    5    5 o   81.746   1.2863   67.394   2.0508   64.208   3.2443   69.515   2.6467   80.122   2.0246   83.370   1.5873 -3.248634 2.572686 
1 1 1    4    5    6 o  453.209   3.4911  2056.25   31.643  2066.31   44.968  2046.38   44.536  454.306   4.9490  452.112   4.9253 2.193848 6.982267 
1 1 1    4    5    7 o  200.369   1.6025  401.443   6.4204  395.712   8.9675  407.470   9.1966  198.902   2.2542  201.836   2.2782 -2.933075 3.204985 
1 1 1    4    5    8 o  132.232   1.2005  174.851   3.1738  175.777   4.5529  173.975   4.4265  132.573   1.7171  131.892   1.6781 0.6808777 2.400935 
1 1 1    4    5    9 o  359.948   2.7803  1296.38   20.015  1291.64   28.199  1301.18   28.413  359.286   3.9244  360.609   3.9396 -1.323425 5.560666 
1 1 1    4    5   10 o  359.484   2.7762  1292.93   19.959  1301.06   28.398  1285.00   28.058  360.600   3.9376  358.369   3.9147 2.231476 5.552435 
1 1 1    4    5   11 o  361.967   2.7960  1310.87   20.241  1315.40   28.722  1306.40   28.529  362.587   3.9608  361.346   3.9476 1.241150 5.592068 
1 1 1    4    5   12 o  312.056   2.4178  974.155   15.090  973.761   21.330  974.549   21.351  311.993   3.4184  312.119   3.4203 -0.1261597 4.835665 
1 1 1    4    5   13 o  362.375   2.8010  1313.76   20.300  1310.50   28.619  1317.07   28.798  361.922   3.9537  362.827   3.9686 -0.9046936 5.601918 
1 1 1    4    5   14 o  188.068   1.5241  353.745   5.7325  353.369   8.0968  354.123   8.1173  187.968   2.1538  188.169   2.1569 -0.2002563 3.048120 
1 1 1    4    5   15 o  284.310   2.2139  808.421   12.587  800.672   17.630  816.479   17.977  282.921   3.1157  285.699   3.1461 -2.778290 4.427850 
1 1 1    4    5   16 o  192.401   1.6945  369.125   6.4214  363.945   8.3547  376.603   10.038  190.760   2.1899  194.043   2.5864 -3.283463 3.388972 
1 1 1    4    5   17 o  139.113   1.2591  193.508   3.5027  191.406   4.9078  195.691   5.0007  138.343   1.7738  139.883   1.7875 -1.539642 2.518210 
1 1 1    4    5   18 o   83.823   1.2477   70.288   2.0910   72.161   2.9524   68.403   2.9619   84.944   1.7378   82.702   1.7907 2.241829 2.495349 
1 1 1    4    5   19 o   77.930   1.6551   59.794   2.5320   56.131   3.2409   65.533   4.0566   74.915   2.1630   80.945   2.5058 -6.029678 3.310249 
1 1 1    4    5   20 o  555.987   4.2788  3094.59   47.577  3116.64   67.748  3073.13   66.828  557.940   6.0713  554.036   6.0310 3.903748 8.557686 
1 1 1    4    5   21 o  252.725   1.9922  638.829   10.069  635.460   14.155  642.280   14.325  252.051   2.8080  253.400   2.8266 -1.348587 3.984324 
1 1 1    4    5   22 o  468.645   3.6134  2198.20   33.868  2205.29   48.031  2191.19   47.763  469.397   5.1163  467.894   5.1041 1.502472 7.226885 
1 1 1    4    5   23 f  449.859   3.4684  2025.51   31.205  2029.26   44.209  2021.79   44.054  450.274   4.9091  449.445   4.9009 0.8292236 6.936716 
1 1 1    4    5   24 f  357.969   2.7788  1282.18   19.894  1287.40   28.225  1277.04   28.045  358.692   3.9345  357.246   3.9252 1.445679 5.557636 
1 1 1    4    5   25 o  236.115   1.8875  557.674   8.9136  558.789   12.599  556.557   12.612  236.352   2.6653  235.879   2.6735 0.4726257 3.775098 
1 1 1    4    5   26 o  369.184   2.8617  1363.43   21.124  1344.87   29.451  1383.10   30.314  366.599   4.0168  371.769   4.0770 -5.169617 5.723325 
1 1 1    4    5   27 o  326.553   2.5450  1066.93   16.621  1063.37   23.420  1070.54   23.593  326.004   3.5919  327.101   3.6063 -1.096741 5.089915 
1 1 1    4    5   28 o  427.146   3.3025  1825.80   28.207  1804.33   39.406  1848.35   40.395  424.575   4.6406  429.717   4.7001 -5.142609 6.605044 
1 1 1    4    5   29 o  345.753   2.6935  1196.22   18.625  1191.11   26.196  1201.43   26.485  345.008   3.7965  346.498   3.8218 -1.490387 5.386967 
1 1 1    4    5   30 f  192.793   1.6342  371.777   6.3008  370.378   8.8577  373.210   8.9646  192.426   2.3016  193.160   2.3205 -0.7337799 3.268343 
1 1 1    4    5   31 o  219.709   1.8029  482.799   7.9205  478.603   11.074  487.195   11.333  218.732   2.5313  220.686   2.5678 -1.953461 3.605703 
1 1 1    4    5   32 o  119.713   1.4237  143.344   3.4087  143.486   4.8046  143.202   4.8368  119.772   2.0057  119.653   2.0212 0.1187363 2.847485 
1 1 1    4    5   33 o  393.163   3.0557  1547.39   24.027  1557.36   34.167  1537.64   33.794  394.414   4.3314  391.911   4.3115 2.503296 6.111442 
1 1 1    4    5   34 o   40.759   3.1977   16.648   2.5919   14.396   3.6132   19.035   3.7200   37.915   4.7650   43.603   4.2657 -5.688202 6.395413 
1 1 1    4    5   35 o  131.718   1.4608  173.565   3.8480  175.464   5.4286  171.646   5.4553  132.443   2.0494  130.993   2.0823 1.449463 2.921639 
1 1 1    4    5   36 f  156.063   1.5098  243.641   4.7117  243.342   6.5983  243.951   6.7305  155.966   2.1153  156.160   2.1550 -0.1939850 3.019686 
1 1 1    4    5   37 o  187.227   1.6430  350.709   6.1522  353.197   8.7228  348.246   8.6785  187.887   2.3213  186.566   2.3259 1.321747 3.286018 
1 1 1    4    5   38 o  105.577   1.4888  111.537   3.1431  112.511   4.4144  110.535   4.4762  106.046   2.0814  105.109   2.1293 0.9364777 2.977602 
1 1 1    4    5   39 o   52.684   2.3859   27.797   2.5137   27.617   3.5733   27.973   3.5369   52.515   3.4022   52.853   3.3460 -0.3381653 4.771826 
1 1 1    4    5   40 o  262.766   2.1147  691.164   11.113  696.286   15.807  686.158   15.627  263.728   2.9968  261.804   2.9845 1.923889 4.229451 
1 1 1    4    5   41 o  112.774   1.7002  127.001   3.8227  130.569   5.6666  124.022   5.1786  114.222   2.4805  111.327   2.3258 2.895119 3.400383 
1 1 1    4    5   42 o  231.368   1.8956  535.175   8.7638  551.199   12.724  520.710   12.088  234.657   2.7111  228.080   2.6500 6.577148 3.791150 
1 1 1    4    5   43 o  137.332   1.5196  189.079   4.1426  191.700   5.5510  185.784   6.2236  138.414   2.0052  136.249   2.2839 2.164719 3.039259 
1 1 1    4    5   44 o  102.248   1.5651  104.854   3.1900  107.858   4.3763  101.448   4.6597  103.818   2.1077  100.678   2.3141 3.139702 3.130105 
1 1 1    4    5   45 o  122.239   1.4476  149.740   3.4818  150.734   4.5421  148.323   5.4219  122.739   1.8503  121.738   2.2269 1.001137 2.895252 
1 1 1    4    5   46 o  177.155   1.5486  316.077   5.2579  321.206   6.5855  307.059   8.7322  179.171   1.8378  175.139   2.4929 4.031952 3.097131 
1 1 1    4    5   47 o  258.261   2.4010  672.482   10.821  676.855   12.565  659.928   21.289  260.028   2.4162  256.494   4.1499 3.534210 4.802059 
1 1 1    4    5   48 o  147.680   1.6860  219.348   4.3384  220.404   5.0311  216.285   8.5673  148.418   1.6949  146.943   2.9152 1.475174 3.372091 
1 1 1    4    5   49 o  158.281   1.7323  250.819   4.7563  250.807   5.4967  250.852   9.4888  158.321   1.7359  158.240   2.9982 0.8084106E-01 3.464510 
1 1 1    4    5   50 o  170.638   1.8274  293.959   5.7064  297.595   6.8341  285.588   10.370  172.442   1.9816  168.835   3.0711 3.607193 3.654861 
1 1 1    4    5   51 o  209.886   2.0271  442.063   7.3763  442.817   8.5261  439.821   14.707  210.337   2.0268  209.435   3.5112 0.9021606 4.054162 
1 1 1    4    5   52 o   80.681   1.9111   65.352   2.6107   65.483   2.9845   64.925   5.3878   80.890   1.8448   80.472   3.3476 0.4173737 3.822273 
1 1 1    4    5   53 o  102.758   1.6585  106.287   3.0118  106.929   3.5208  104.534   5.8149  103.372   1.7030  102.145   2.8464 1.226334 3.316931 
1 1 1    4    5   54 o  262.483   2.4241  697.365   11.166  704.456   13.019  677.627   21.720  265.217   2.4543  259.748   4.1810 5.468994 4.848172 
1 1 1    4    5   55 o  131.027   1.6557  172.031   3.7371  172.146   4.3048  171.679   7.5291  131.161   1.6411  130.892   2.8761 0.2684937 3.311328 
1 1 1    4    5   56 o   52.169   2.6644   27.943   2.3763   28.556   2.7430   26.100   4.7571   53.393   2.5687   50.945   4.6688 2.447613 5.328809 
1 1 1    4    5   57 o  148.777   1.6969  225.160   4.4446  229.156   5.2007  214.336   8.5594  151.319   1.7185  146.234   2.9266 5.085052 3.393825 
1 1 1    4    5   58 f   88.765   1.8039   78.275   2.7586   77.648   3.1710   80.226   5.5938   88.079   1.8001   89.451   3.1268 -1.371368 3.607900 
1 1 1    4    5   59 o   69.238   2.1426   47.429   2.5035   46.885   2.8485   49.278   5.2479   68.427   2.0814   70.049   3.7459 -1.621819 4.285284 
1 1 1    4    5   60 o   73.290   2.0385   54.650   2.5942   55.479   3.0116   52.265   5.1074   74.434   2.0230   72.145   3.5397 2.289215 4.077034 
1 1 1    4    5   61 o   97.573   1.7699   95.559   2.9133   95.685   3.3247   95.142   6.0464   97.769   1.7003   97.376   3.1046 0.3928375 3.539733 
1 1 1    4    5   62 o   32.744   4.5205   11.257   2.4864   11.411   2.8512   10.769   5.0805   33.667   4.2344   31.822   7.9880 1.844458 9.040961 
1 1 1    4    5   63 o   37.029   3.7874   13.791   2.8049   13.791   2.8049  ?   ?    37.029   3.7874  ?   ?       ?      ? 
1 1 1    4    5   64 o   44.333   3.2860   20.243   2.4466   20.594   2.7999   19.110   5.0320   45.282   3.0916   43.383   5.7994 1.898769 6.571990 
1 1 1    4    5   65 o   21.100   5.3079   3.3674   2.5067   2.5738   2.8802   5.8457   5.0897   17.483   6.3570   24.716   8.5019 -7.232681 10.61578 
1 1 1    4    5   66 o   91.690   1.8833   84.189   2.9979   83.999   3.4645   84.755   5.9809   91.567   1.8918   91.813   3.2571 -0.2461472 3.766641 
1 1 1    4    5   67 o   41.491   3.9337   19.440   2.5762   20.983   2.9743   14.802   5.1552   45.660   3.2570   37.323   7.1617 8.337318 7.867476 
1 1 1    4    5   68 o   36.207   4.7731   15.199   2.7486   16.389   3.1300   11.189   5.7459   40.289   3.8844   32.126   8.7203 8.162663 9.546292 
1 1 1    4    5   69 o  181.827   1.9409  335.512   6.1140  338.753   7.0805  326.015   12.122  183.813   1.9260  179.842   3.3703 3.970642 3.881806 
1 1 1    4    5   70 o   79.405   1.8798   62.755   2.8104   61.500   3.4214   65.357   4.9276   78.271   2.1856   80.539   3.0592 -2.268188 3.759686 
1 1 1    4    5   71 o  110.861   1.8933  121.329   4.0360  115.515   5.0029  132.166   6.8301  107.216   2.3331  114.506   2.9824 -7.290298 3.786577 
1 1 1    4    5   72 o   46.729   3.2157   22.241   3.0017   21.116   4.1248   23.507   4.3763   45.480   4.5348   47.979   4.5606 -2.499504 6.431458 
1 1 1    4    5   73 o   74.033   2.2429   55.446   3.3183   56.166   4.6191   54.678   4.7700   74.549   3.0980   73.517   3.2442 1.031921 4.485807 
1 1 1    4    5   74 f   33.524   4.7623   12.071   3.1307   9.3408   4.3517   14.999   4.5073   29.090   7.4477   37.957   5.9373 -8.867090 9.524691 
1 1 1    4    5   75 o   79.382   2.1877   63.870   3.4631   64.860   4.7420   62.739   5.0697   80.083   2.9607   78.682   3.2216 1.401329 4.375439 
1 1 1    4    5   76 o   32.299   5.1632   11.586   3.2877   8.7732   4.6124   14.490   4.6876   28.056   7.8910   36.542   6.6608 -8.485888 10.32637 
1 1 1    4    5   77 f   41.573   3.9357   18.110   3.2173   14.211   4.4755   22.280   4.6284   36.749   6.0892   46.396   4.9880 -9.646389 7.871310 
1 1 1    4    5   78 f   61.476   2.6873   38.655   3.2990   40.080   4.6008   37.148   4.7329   62.687   3.6697   60.265   3.9267 2.421112 5.374542 
1 1 1    4    5   79 o   68.266   2.3957   47.488   3.2578   51.930   4.5845   42.958   4.6302   71.557   3.2034   64.976   3.5630 6.581375 4.791350 
1 1 1    4    5   80 o   25.701   5.5234   7.3418   3.0914   6.8777   4.3920   7.7974   4.3520   24.989   7.8793   26.413   7.7426 -1.423695 11.04680 
1 1 1    4    5   81 o   58.724   2.8200   35.379   3.3038   38.596   4.7129   32.270   4.6328   61.405   3.8376   56.044   4.1332 5.360798 5.640067 
1 1 1    4    5   82 o   26.663   5.7737   8.0285   3.3587   7.6683   4.5570   8.4569   4.9695   26.079   7.9870   27.247   8.3398 -1.167788 11.54743 
1 1 1    4    5   83 o   20.364   5.8290   2.8050   3.6273   3.0125   4.6561   2.4845   5.7852   19.955   7.8917   20.773   8.5809 -0.8181629 11.65804 
1 1 1    4    5   84 o   43.208   6.5484   22.867   4.8684   23.992   5.6039   19.404   9.8300   47.565   5.8908   38.851   11.697 8.714561 13.09679 
1 1 1    4    5   85 o   29.417   9.6325   10.237   6.5282   10.237   6.5282  ?   ?    29.417   9.6325  ?   ?       ?      ? 
1 1 1    4    5   86 o   35.374   12.519   16.518   11.102   16.518   11.102  ?   ?    35.374   12.519  ?   ?       ?      ? 
1 1 1    4    5   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    5   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6    0 o  201.503   2.2774  406.287   9.1713  398.594   12.839  414.302   13.105  199.555   3.2188  203.451   3.2226 0.000000 0.000000 
1 1 1    4    6    1 o  271.215   2.1137  735.323   11.460  721.873   15.914  749.811   16.517  268.641   2.9619  273.789   3.0163 -5.147736 4.227410 
1 1 1    4    6    2 f  672.118   5.1763  4524.78   69.582  4520.78   98.311  4528.79   98.496  671.821   7.3168  672.414   7.3240 -0.5935059 10.35260 
1 1 1    4    6    3 o  361.043   2.7895  1303.95   20.141  1292.18   28.233  1316.15   28.740  359.385   3.9279  362.701   3.9620 -3.316406 5.579046 
1 1 1    4    6    4 o  467.203   3.6004  2184.32   33.640  2170.24   47.262  2198.78   47.893  465.678   5.0745  468.728   5.1089 -3.050201 7.200795 
1 1 1    4    6    5 o  251.939   1.9725  634.627   9.9361  625.115   13.847  644.723   14.266  249.994   2.7695  253.884   2.8095 -3.889786 3.945048 
1 1 1    4    6    6 o  487.860   3.7587  2381.99   36.674  2371.83   51.632  2392.33   52.099  486.812   5.3031  488.909   5.3281 -2.096985 7.517429 
1 1 1    4    6    7 o  565.905   4.3563  3206.07   49.305  3200.02   69.603  3212.16   69.854  565.370   6.1555  566.441   6.1661 -1.070557 8.712658 
1 1 1    4    6    8 o  320.278   2.4811  1025.99   15.891  1035.84   22.690  1016.51   22.262  321.786   3.5256  318.770   3.4918 3.015228 4.962111 
1 1 1    4    6    9 o  475.952   3.6650  2267.12   34.887  2268.20   49.362  2266.04   49.315  476.065   5.1843  475.839   5.1819 0.2263794 7.330024 
1 1 1    4    6   10 o  299.781   2.3293  898.937   13.965  903.932   19.848  894.041   19.653  300.605   3.3014  298.956   3.2869 1.648773 4.658652 
1 1 1    4    6   11 o  325.319   2.5221  1058.38   16.406  1044.08   22.889  1073.49   23.527  323.061   3.5425  327.577   3.5910 -4.516418 5.044230 
1 1 1    4    6   12 o  539.706   4.1547  2915.87   44.845  2903.80   63.155  2928.15   63.689  538.580   5.8631  540.831   5.8881 -2.250977 8.309340 
1 1 1    4    6   13 f  419.697   3.2397  1762.47   27.192  1750.80   38.186  1774.48   38.730  418.288   4.5646  421.105   4.5986 -2.816559 6.479405 
1 1 1    4    6   14 o  219.895   1.7555  483.455   7.7185  491.497   11.066  475.836   10.772  221.675   2.4959  218.115   2.4692 3.559769 3.510950 
1 1 1    4    6   15 o  434.436   3.3507  1888.70   29.113  1888.18   41.154  1889.22   41.191  434.376   4.7371  434.495   4.7400 -0.1190186 6.701378 
1 1 1    4    6   16 o  193.085   1.5787  372.809   6.0952  369.373   8.5240  376.403   8.7192  192.176   2.2178  193.995   2.2473 -1.819672 3.157312 
1 1 1    4    6   17 o  286.298   2.2371  819.909   12.809  816.625   18.032  823.254   18.200  285.720   3.1555  286.876   3.1721 -1.156830 4.474262 
1 1 1    4    6   18 o  235.777   1.8702  556.037   8.8187  555.503   12.444  556.576   12.499  235.663   2.6403  235.890   2.6493 -0.2274170 3.740311 
1 1 1    4    6   19 o  365.866   2.8313  1339.34   20.717  1344.19   29.388  1334.55   29.210  366.525   4.0090  365.208   3.9990 1.316772 5.662561 
1 1 1    4    6   20 o  301.674   2.3543  910.349   14.203  903.019   19.907  917.949   20.270  300.438   3.3130  302.910   3.3459 -2.472198 4.708613 
1 1 1    4    6   21 o  123.433   1.2669  152.393   3.1270  153.350   4.3924  151.410   4.4528  123.826   1.7736  123.040   1.8095 0.7859726 2.533762 
1 1 1    4    6   22 o  380.956   2.9493  1452.35   22.471  1455.08   31.817  1449.62   31.741  381.314   4.1720  380.598   4.1698 0.7157288 5.898543 
1 1 1    4    6   23 o  226.529   1.8215  513.269   8.2520  516.929   11.732  509.685   11.609  227.329   2.5805  225.730   2.5714 1.598099 3.642944 
1 1 1    4    6   24 o  167.206   1.5917  279.204   5.2640  282.540   8.0892  276.753   6.9328  168.068   2.4065  166.344   2.0839 1.724854 3.183383 
1 1 1    4    6   25 o  153.965   1.9935  237.132   6.1384  233.734   8.6595  240.563   8.7027  152.857   2.8326  155.074   2.8060 -2.217606 3.987082 
1 1 1    4    6   26 o  390.126   3.0235  1523.29   23.591  1526.32   33.410  1520.27   33.314  390.513   4.2777  389.739   4.2739 0.7741394 6.046937 
1 1 1    4    6   27 o   89.013   1.5852   79.547   2.7796   81.022   3.6479   77.506   4.2921   90.003   2.0265   88.024   2.4380 1.979004 3.170318 
1 1 1    4    6   28 o  201.603   1.9654  406.621   7.9244  409.978   11.192  403.246   11.222  202.438   2.7643  200.768   2.7947 1.669907 3.930851 
1 1 1    4    6   29 o  107.702   1.4156  116.074   3.0471  117.630   4.2497  114.428   4.3715  108.446   1.9594  106.959   2.0435 1.487358 2.831105 
1 1 1    4    6   30 f  348.576   2.7200  1215.82   18.959  1202.53   26.508  1229.74   27.127  346.627   3.8238  350.524   3.8694 -3.896851 5.440010 
1 1 1    4    6   31 o   49.922   2.7636   25.792   2.6658   19.376   3.9387   31.216   3.6213   43.991   4.4768   55.853   3.2418 -11.86218 5.527267 
1 1 1    4    6   32 o  362.378   2.8260  1314.48   20.480  1324.76   29.178  1304.50   28.752  363.773   4.0104  360.983   3.9825 2.789307 5.651904 
1 1 1    4    6   33 o  184.483   1.8924  340.410   6.9776  337.601   9.6723  343.458   10.076  183.691   2.6328  185.275   2.7191 -1.583405 3.784817 
1 1 1    4    6   34 o  351.172   2.7444  1234.71   19.274  1243.27   27.429  1226.36   27.090  352.373   3.8921  349.971   3.8703 2.402344 5.488858 
1 1 1    4    6   35 o  104.315   1.6766  108.639   3.4178  107.770   4.3803  109.992   5.4644  103.789   2.1102  104.841   2.6060 -1.052246 3.353258 
1 1 1    4    6   36 o  194.820   1.6649  379.759   6.4869  382.624   9.2360  376.971   9.1130  195.545   2.3616  194.096   2.3475 1.449280 3.329893 
1 1 1    4    6   37 f   23.131   4.9840   5.3884   2.5107   5.1464   3.4525   5.6600   3.6578   22.625   6.9566   23.638   7.1390 -1.013489 9.967962 
1 1 1    4    6   38 o  145.488   1.5503  212.182   4.4808  215.309   6.0231  208.307   6.7052  146.696   2.0529  144.281   2.3237 2.415558 3.100626 
1 1 1    4    6   39 o   87.432   1.6306   76.714   2.8335   78.634   3.8269   74.385   4.2154   88.650   2.1584   86.214   2.4448 2.436089 3.261250 
1 1 1    4    6   40 o  251.663   2.0834  637.602   10.266  652.050   13.314  616.411   16.123  255.232   2.6082  248.095   3.2495 7.137695 4.166718 
1 1 1    4    6   41 o  320.093   2.8949  1038.66   16.319  1051.78   19.074  1002.83   31.522  324.100   2.9426  316.085   4.9862 8.015411 5.789775 
1 1 1    4    6   42 o  216.433   2.0887  468.551   7.8191  468.022   9.0207  470.149   15.680  216.263   2.0856  216.603   3.6195 -0.3400421 4.177377 
1 1 1    4    6   43 o   53.041   2.8377   27.541   2.5218   27.006   2.8553   29.437   5.3770   51.935   2.7489   54.146   4.9652 -2.211403 5.675406 
1 1 1    4    6   44 o  104.064   1.6928  107.703   3.0250  107.049   3.4732  109.756   6.1559  103.440   1.6789  104.688   2.9401 -1.248192 3.385677 
1 1 1    4    6   45 o  132.975   1.6563  176.622   3.8054  176.256   4.3867  177.736   7.6495  132.729   1.6525  133.221   2.8710 -0.4912109 3.312612 
1 1 1    4    6   46 o  102.678   1.8349  108.766   3.3560  112.930   3.9759   98.447   6.2585  106.232   1.8713   99.125   3.1569 7.107964 3.669835 
1 1 1    4    6   47 o  230.865   2.1880  531.708   8.7072  529.477   10.021  538.582   17.590  229.993   2.1786  231.737   3.7952 -1.743256 4.376059 
1 1 1    4    6   48 o  182.577   1.8634  333.719   5.8884  333.635   6.7970  333.972   11.789  182.594   1.8612  182.561   3.2288 0.3352356E-01 3.726865 
1 1 1    4    6   49 o  176.538   1.8090  311.566   5.5331  311.041   6.3878  313.145   11.073  176.302   1.8116  176.775   3.1319 -0.4727325 3.618100 
1 1 1    4    6   50 o  151.898   1.7012  231.601   4.4658  232.162   5.1545  229.911   8.9428  152.319   1.6920  151.477   2.9519 0.8417511 3.402407 
1 1 1    4    6   51 o  101.774   1.8647  100.596   3.6698   92.310   4.5588  115.850   6.1856   96.016   2.3740  107.532   2.8762 -11.51591 3.729384 
1 1 1    4    6   52 o   95.882   1.8005   92.759   2.9478   93.396   3.3869   90.770   5.9866   96.606   1.7530   95.159   3.1456 1.446793 3.601034 
1 1 1    4    6   53 o  258.155   2.4002  667.734   10.747  667.104   12.417  669.613   21.454  258.097   2.4055  258.214   4.1543 -0.1162415 4.800442 
1 1 1    4    6   54 o  120.316   1.6751  144.416   3.4714  143.890   3.9941  146.040   7.0186  119.913   1.6654  120.720   2.9070 -0.8070984 3.350253 
1 1 1    4    6   55 o  166.046   1.7706  276.211   5.1259  276.251   5.9397  276.093   10.146  166.137   1.7876  165.954   3.0568 0.1832733 3.541099 
1 1 1    4    6   56 o  142.479   1.6655  200.735   4.1102  198.224   4.7321  208.448   8.2944  140.739   1.6812  144.218   2.8756 -3.479202 3.330998 
1 1 1    4    6   57 o  237.505   2.2458  563.868   9.2199  562.066   10.629  569.345   18.530  236.911   2.2433  238.099   3.8912 -1.188812 4.491529 
1 1 1    4    6   58 o   83.395   1.9230   69.386   2.8161   69.036   3.2716   70.389   5.5331   83.037   1.9700   83.753   3.3033 -0.7161255 3.846073 
1 1 1    4    6   59 o  307.345   2.8147  949.365   14.999  949.061   17.333  950.271   29.929  307.656   2.8169  307.034   4.8739 0.6216736 5.629347 
1 1 1    4    6   60 o   81.407   1.8658   65.068   2.6993   63.516   3.1431   69.428   5.2684   79.641   1.9733   83.174   3.1671 -3.532211 3.731566 
1 1 1    4    6   61 o  129.989   1.6894  173.020   3.9034  177.623   4.6037  161.249   7.3620  133.199   1.7281  126.779   2.9035 6.420113 3.378875 
1 1 1    4    6   62 o   79.378   1.9813   63.554   2.7226   63.895   3.1480   62.542   5.4240   79.869   1.9707   78.887   3.4378 0.9820251 3.962584 
1 1 1    4    6   63 o  142.577   1.6996  204.017   4.2580  204.214   4.9559  203.461   8.3219  142.802   1.7352  142.352   2.9230 0.4496613 3.399244 
1 1 1    4    6   64 o  113.300   1.6978  131.334   3.3971  134.422   3.9884  123.174   6.4831  115.855   1.7213  110.746   2.9270 5.108398 3.395633 
1 1 1    4    6   65 o   85.831   1.8623   72.388   2.8277   70.679   3.2843   77.283   5.5587   83.985   1.9553   87.677   3.1700 -3.691933 3.724516 
1 1 1    4    6   66 o  152.395   1.7607  233.615   4.6640  234.095   5.3994  232.201   9.2574  152.852   1.7662  151.939   3.0464 0.9130554 3.521394 
1 1 1    4    6   67 o   54.055   2.9821   31.799   2.6289   33.730   3.0123   25.627   5.3852   57.951   2.5990   50.159   5.3682 7.792168 5.964218 
1 1 1    4    6   68 o   49.445   3.2587   25.498   2.7734   26.201   3.2194   23.475   5.4613   51.003   3.1561   47.888   5.7022 3.114559 6.517354 
1 1 1    4    6   69 o   47.367   3.4704   23.716   2.8005   24.559   3.2438   21.247   5.5500   49.337   3.2874   45.397   6.1128 3.939838 6.940704 
1 1 1    4    6   70 o   31.090   5.0987   8.6571   2.7926   6.6213   3.1933   15.275   5.7575   24.805   6.3972   37.376   7.9412 -12.57160 10.19742 
1 1 1    4    6   71 o   30.676   4.8274   9.8924   2.8726   7.7925   3.7440   12.898   4.4790   26.756   6.9393   34.596   6.7129 -7.839170 9.654831 
1 1 1    4    6   72 o   46.892   3.3452   22.626   3.1023   23.186   4.1251   21.896   4.7070   47.656   4.3279   46.128   5.1021 1.528290 6.690489 
1 1 1    4    6   73 o   33.974   4.7420   12.617   3.1353   9.0840   4.4790   16.011   4.3904   28.651   7.6644   39.298   5.5860 -10.64748 9.484004 
1 1 1    4    6   74 f   40.624   3.9764   17.157   3.2248   18.651   4.6516   15.775   4.4746   42.361   5.4904   38.886   5.7535 3.475227 7.952813 
1 1 1    4    6   75 o   39.547   4.3648   16.768   3.3288   14.347   4.7954   19.019   4.6244   36.284   6.8582   42.809   5.4011 -6.525455 8.729653 
1 1 1    4    6   76 o   69.472   2.3955   49.027   3.3236   49.514   4.8412   48.593   4.5710   69.771   3.4693   69.173   3.3041 0.5981522 4.790959 
1 1 1    4    6   77 o   27.060   5.3273   8.0276   3.1983   11.961   4.5499   4.1860   4.4966   32.818   7.1315   21.303   7.9160 11.51542 10.65464 
1 1 1    4    6   78 o   92.095   1.9885   85.880   3.6565   81.936   5.2364   89.632   5.1083   89.994   2.9093   94.197   2.7115 -4.203346 3.976943 
1 1 1    4    6   79 o   89.120   2.0286   80.444   3.6136   79.134   5.1741   81.691   5.0489   88.389   2.9269   89.851   2.8096 -1.461380 4.057162 
1 1 1    4    6   80 o   60.539   2.8149   37.687   3.3982   39.836   4.7301   35.395   4.8853   62.397   3.7903   58.680   4.1627 3.717625 5.629765 
1 1 1    4    6   81 o  101.975   1.9295  105.287   3.9325  105.609   5.4663  104.942   5.6617  102.160   2.6753  101.789   2.7811 0.3712463 3.859007 
1 1 1    4    6   82 o   71.909   2.7886   53.330   3.9680   55.517   5.3124   50.570   5.9678   73.734   3.6024   70.084   4.2576 3.649788 5.577136 
1 1 1    4    6   83 o   34.703   5.9680   12.568   4.1428   7.6349   5.1586   21.529   6.9526   26.055   8.5626   43.351   8.3157 -17.29544 11.93604 
1 1 1    4    6   84 o   40.843   6.5943   11.486   5.2764   3.7397   5.9078   42.024   11.730   21.922   8.8106   59.764   9.8138 -37.84169 13.18857 
1 1 1    4    6   85 o   81.331   4.2584   68.376   6.9268   68.376   6.9268  ?   ?    81.331   4.2584  ?   ?       ?      ? 
1 1 1    4    6   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    6   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    7    0 o  148.917   1.8127  221.967   5.3877  222.278   7.8325  221.688   7.4227  149.012   2.6300  148.822   2.4954 0.000000 0.000000 
1 1 1    4    7    1 o  525.700   4.0596  2766.50   42.683  2770.04   60.443  2762.97   60.283  526.036   5.7451  525.364   5.7372 0.6713257 8.119268 
1 1 1    4    7    2 o  319.074   2.4781  1018.36   15.812  1026.75   22.545  1010.25   22.183  320.366   3.5186  317.783   3.4903 2.583313 4.956127 
1 1 1    4    7    3 o  172.522   1.4187  297.626   4.8947  300.761   6.9886  294.608   6.8575  173.413   2.0150  171.631   1.9978 1.782700 2.837480 
1 1 1    4    7    4 o  334.717   2.5943  1120.84   17.367  1119.76   24.552  1121.92   24.570  334.556   3.6693  334.879   3.6685 -0.3227539 5.188586 
1 1 1    4    7    5 o   68.120   1.1800   46.313   1.6061   48.796   2.3332   44.078   2.2141   69.851   1.6701   66.388   1.6675 3.463135 2.360074 
1 1 1    4    7    6 o  202.925   1.6264  411.855   6.6008  411.918   9.3357  411.792   9.3342  202.941   2.3001  202.909   2.3001 0.3115845E-01 3.252833 
1 1 1    4    7    7 o  331.935   2.5719  1102.20   17.073  1109.00   24.296  1095.57   23.997  332.946   3.6486  330.924   3.6258 2.022003 5.143801 
1 1 1    4    7    8 o  483.560   3.7270  2340.40   36.044  2339.28   50.952  2341.53   50.996  483.444   5.2697  483.677   5.2717 -0.2326050 7.453902 
1 1 1    4    7    9 o  126.296   1.1945  159.495   3.0169  157.962   4.2245  161.091   4.3098  125.677   1.6807  126.916   1.6979 -1.238785 2.389050 
1 1 1    4    7   10 o  167.929   1.5336  280.570   5.0614  274.364   6.5405  289.834   7.9912  165.628   1.9744  170.230   2.3472 -4.601028 3.067209 
1 1 1    4    7   11 f  432.621   3.3377  1873.03   28.879  1875.34   40.889  1870.72   40.794  432.888   4.7228  432.354   4.7176 0.5335693 6.675410 
1 1 1    4    7   12 o  296.280   2.3060  878.048   13.663  871.057   19.167  885.270   19.482  295.082   3.2477  297.478   3.2745 -2.396667 4.611984 
1 1 1    4    7   13 o  162.010   1.5203  261.704   4.8367  258.319   6.2523  266.748   7.6326  160.712   1.9452  163.308   2.3369 -2.595795 3.040513 
1 1 1    4    7   14 o  146.126   1.5126  213.565   4.4207  213.313   6.2398  213.819   6.2638  146.039   2.1364  146.212   2.1420 -0.1729736 3.025269 
1 1 1    4    7   15 o  119.339   1.2305  142.229   2.9339  138.118   4.0394  146.818   4.2683  117.516   1.7187  121.161   1.7614 -3.644478 2.460976 
1 1 1    4    7   16 o  221.565   1.7728  491.041   7.8560  491.901   11.118  490.184   11.102  221.759   2.5067  221.372   2.5076 0.3874207 3.545698 
1 1 1    4    7   17 o  146.934   1.3301  215.843   3.9075  212.814   5.4425  219.066   5.6135  145.871   1.8655  147.997   1.8965 -2.126541 2.660232 
1 1 1    4    7   18 o  321.244   2.5004  1032.45   16.064  1039.50   22.860  1025.58   22.578  322.327   3.5460  320.162   3.5261 2.165161 5.000760 
1 1 1    4    7   19 o  369.809   2.8660  1367.98   21.191  1390.11   30.428  1347.13   29.530  372.711   4.0820  366.907   4.0241 5.803528 5.732022 
1 1 1    4    7   20 o  147.208   1.3698  216.688   4.0315  214.902   5.6207  218.579   5.7856  146.584   1.9172  147.832   1.9568 -1.248047 2.739509 
1 1 1    4    7   21 o  270.617   2.1368  732.590   11.565  737.766   16.437  727.516   16.274  271.563   3.0264  269.670   3.0174 1.892548 4.273586 
1 1 1    4    7   22 o  200.174   1.6635  400.787   6.6591  399.794   9.3431  401.812   9.4934  199.923   2.3367  200.426   2.3683 -0.5031586 3.326998 
1 1 1    4    7   23 o  137.224   1.3727  188.207   3.7640  185.328   5.2003  191.374   5.4551  136.123   1.9102  138.324   1.9718 -2.201813 2.745333 
1 1 1    4    7   24 o  420.009   3.2526  1766.00   27.322  1774.34   38.800  1757.80   38.479  420.992   4.6082  419.027   4.5915 1.965088 6.505160 
1 1 1    4    7   25 o  250.453   2.1867  623.769   10.739  608.834   13.807  646.641   17.087  246.693   2.7985  254.213   3.3607 -7.519943 4.373312 
1 1 1    4    7   26 o  431.790   3.3457  1866.78   28.892  1871.66   40.937  1861.94   40.784  432.352   4.7342  431.228   4.7288 1.123322 6.691354 
1 1 1    4    7   27 o  339.026   2.6499  1150.23   17.966  1141.74   25.199  1159.00   25.622  337.756   3.7304  340.297   3.7646 -2.540924 5.299839 
1 1 1    4    7   28 o  122.684   1.5841  149.697   3.7953  146.677   4.8443  154.498   6.1069  121.095   2.0002  124.273   2.4571 -3.178581 3.168287 
1 1 1    4    7   29 o  146.170   1.4514  213.583   4.2395  210.494   5.8614  216.971   6.1393  145.064   2.0203  147.277   2.0843 -2.213455 2.902712 
1 1 1    4    7   30 o  163.569   1.6156  267.942   5.2385  269.853   6.9737  265.467   7.9359  164.244   2.1230  162.895   2.4359 1.349365 3.231202 
1 1 1    4    7   31 o  146.189   1.5548  214.109   4.4965  215.945   5.9507  211.665   6.8647  146.925   2.0251  145.452   2.3598 1.472565 3.109580 
1 1 1    4    7   32 o  166.013   1.5584  277.752   5.0643  286.199   6.5788  265.466   7.9343  169.143   1.9447  162.883   2.4356 6.259079 3.116735 
1 1 1    4    7   33 f  225.315   1.9214  505.713   8.3531  499.205   10.478  517.062   13.837  223.359   2.3455  227.270   3.0441 -3.911270 3.842892 
1 1 1    4    7   34 o  168.074   1.5835  282.413   5.1823  281.578   6.6080  283.748   8.3522  167.763   1.9694  168.385   2.4801 -0.6220703 3.166955 
1 1 1    4    7   35 o  153.121   1.9415  236.692   5.8669  249.066   7.8152  220.713   8.8808  157.759   2.4769  148.483   2.9905 9.276108 3.883084 
1 1 1    4    7   36 o  306.178   2.7889  943.849   14.883  948.662   17.264  929.924   29.365  307.852   2.8040  304.504   4.8217 3.348206 5.577749 
1 1 1    4    7   37 o  174.570   1.8336  304.365   5.5056  303.735   6.3326  306.314   11.142  174.241   1.8172  174.899   3.1853 -0.6580048 3.667232 
1 1 1    4    7   38 o   70.808   2.2092   49.032   2.6534   48.027   3.0192   52.441   5.5608   69.278   2.1791   72.339   3.8436 -3.060959 4.418327 
1 1 1    4    7   39 o  185.339   1.8756  346.073   6.0384  348.336   6.9948  339.451   11.963  186.587   1.8744  184.092   3.2493 2.495438 3.751165 
1 1 1    4    7   40 o   94.906   1.8124   91.842   2.9308   93.424   3.3730   86.968   5.9208   96.632   1.7453   93.180   3.1770 3.451805 3.624861 
1 1 1    4    7   41 o  136.271   1.6754  185.764   3.9291  185.660   4.5224  186.082   7.9355  136.226   1.6599  136.316   2.9107 -0.9014893E-01 3.350723 
1 1 1    4    7   42 o  168.840   1.7767  287.480   5.2370  289.726   6.0842  281.058   10.288  170.167   1.7877  167.513   3.0709 2.653793 3.553379 
1 1 1    4    7   43 o  221.483   2.1152  492.850   8.1499  494.414   9.4400  488.272   16.150  222.264   2.1236  220.702   3.6588 1.561630 4.230444 
1 1 1    4    7   44 o  168.309   1.7706  286.758   5.2341  290.261   6.1075  277.072   10.157  170.316   1.7930  166.302   3.0537 4.014603 3.541180 
1 1 1    4    7   45 o  217.103   2.2162  468.207   8.9743  461.187   10.841  483.492   15.997  214.615   2.5257  219.591   3.6424 -4.976517 4.432401 
1 1 1    4    7   46 o  113.574   1.6248  129.194   3.2239  129.267   3.7398  128.984   6.3607  113.665   1.6451  113.483   2.8025 0.1823807 3.249682 
1 1 1    4    7   47 o   46.773   3.0070   20.545   2.4415   19.248   2.7844   24.859   5.0780   43.825   3.1767   49.720   5.1065 -5.895287 6.014013 
1 1 1    4    7   48 o  121.686   2.2095  148.240   5.3772  148.240   5.3772  ?   ?   121.686   2.2095  ?   ?       ?      ? 
1 1 1    4    7   49 o  169.512   1.7722  288.408   5.2536  289.102   6.1007  286.417   10.334  169.967   1.7947  169.057   3.0565 0.9098511 3.544427 
1 1 1    4    7   50 o  127.645   1.6528  165.546   3.8679  169.322   4.6517  157.084   6.9625  130.074   1.7881  125.216   2.7802 4.857536 3.305586 
1 1 1    4    7   51 o   46.428   3.1652   22.634   2.4952   23.593   2.8883   19.812   4.9544   48.519   2.9764   44.338   5.5871 4.180500 6.330457 
1 1 1    4    7   52 o  115.815   1.6158  136.290   3.3115  138.648   3.8856  130.030   6.3303  117.709   1.6505  113.921   2.7784 3.787613 3.231640 
1 1 1    4    7   53 o  105.732   1.6821  110.394   3.0709  108.895   3.5292  115.070   6.2316  104.313   1.6916  107.151   2.9079 -2.837791 3.364105 
1 1 1    4    7   54 o  121.716   1.6292  145.219   3.3998  142.365   3.8884  154.482   7.0057  119.274   1.6300  124.159   2.8213 -4.884377 3.258317 
1 1 1    4    7   55 o   45.412   3.1996   20.615   2.4963   20.497   2.8679   20.983   5.0702   45.211   3.1717   45.613   5.5580 -0.4018250 6.399273 
1 1 1    4    7   56 o   46.543   2.9604   21.222   2.4613   20.571   2.8710   23.028   4.7808   45.285   3.1699   47.802   5.0006 -2.517452 5.920699 
1 1 1    4    7   57 o  109.114   1.6548  117.513   3.1927  115.561   3.7129  123.051   6.2545  107.446   1.7278  110.781   2.8229 -3.335358 3.309684 
1 1 1    4    7   58 o  125.217   1.6621  156.312   3.6349  155.491   4.2101  158.714   7.2040  124.633   1.6890  125.800   2.8632 -1.167000 3.324294 
1 1 1    4    7   59 o  152.859   1.6873  233.945   4.5440  233.707   5.2937  234.611   8.8576  152.789   1.7324  152.930   2.8960 -0.1411896 3.374564 
1 1 1    4    7   60 o  256.106   2.3823  661.369   10.667  664.001   12.393  653.842   20.955  257.380   2.4076  254.831   4.1116 2.548584 4.764644 
1 1 1    4    7   61 o   83.674   1.9470   72.309   2.8018   74.417   3.2497   66.204   5.5304   86.196   1.8850   81.153   3.4074 5.043396 3.894060 
1 1 1    4    7   62 f  138.889   1.6778  193.482   4.1150  193.532   4.8018  193.346   7.9844  139.013   1.7271  138.764   2.8769 0.2486267 3.355549 
1 1 1    4    7   63 o   44.579   3.2374   21.341   2.5025   22.856   2.9524   17.475   4.7163   47.693   3.0952   41.465   5.6871 6.227978 6.474820 
1 1 1    4    7   64 o   60.897   2.4393   37.197   2.6714   37.010   3.1483   37.678   5.0482   60.716   2.5926   61.078   4.1326 -0.3616905 4.878525 
1 1 1    4    7   65 o   33.024   4.5806   10.845   2.6592   10.177   3.0941   12.734   5.2019   31.661   4.8863   34.387   7.7492 -2.726572 9.161136 
1 1 1    4    7   66 o   25.790   5.2792   7.0476   2.6587   7.2703   3.0707   6.3807   5.3134   26.146   5.9967   25.434   8.6902 0.7124844 10.55840 
1 1 1    4    7   67 o   91.472   1.9750   84.323   3.1451   84.474   3.6441   83.879   6.2269   91.770   1.9854   91.174   3.4148 0.5954971 3.950069 
1 1 1    4    7   68 o   31.995   4.8611   9.3778   2.7548   7.2990   3.1867   15.525   5.4799   26.082   6.1932   37.909   7.4944 -11.82703 9.722244 
1 1 1    4    7   69 o   43.332   4.4335   23.117   2.9361   26.382   3.4195   13.957   5.7282   51.088   3.3466   35.577   8.2111 15.51115 8.866907 
1 1 1    4    7   70 o   26.646   5.6028   7.6614   2.9717   7.8130   3.4408   7.2164   5.8952   26.836   6.4756   26.455   9.1452 0.3809910 11.20569 
1 1 1    4    7   71 o   35.469   5.1126   14.800   3.0987   16.140   3.5984   10.953   6.0957   39.715   4.5303   31.223   9.1669 8.491863 10.22522 
1 1 1    4    7   72 o   54.850   3.0992   30.763   3.3955   30.258   4.6696   31.329   4.9462   54.399   4.2920   55.301   4.4720 -0.9019890 6.198430 
1 1 1    4    7   73 o   17.499   5.3602  -0.0591   3.4882   1.0806   4.6626  -1.5079   5.2569   18.105   7.6036   16.894   7.5572 1.210819 10.72035 
1 1 1    4    7   74 o   53.720   3.1237   29.674   3.3297   25.217   4.6619   34.315   4.7575   49.499   4.7091   57.940   4.1055 -8.441105 6.247462 
1 1 1    4    7   75 o   30.473   5.3818   10.483   3.3087   8.3096   4.7052   12.609   4.6537   27.219   8.0721   33.727   7.1201 -6.507738 10.76353 
1 1 1    4    7   76 o   59.883   2.8580   36.618   3.4187   38.465   4.9887   34.983   4.6941   61.294   4.0695   58.472   4.0140 2.821808 5.716048 
1 1 1    4    7   77 o   52.171   3.3700   28.073   3.5152   29.056   5.0276   27.132   4.9168   53.074   4.7365   51.267   4.7953 1.806404 6.740067 
1 1 1    4    7   78 o   39.678   4.3692   16.908   3.3710   18.632   4.7390   15.141   4.7962   42.162   5.6200   37.193   6.6915 4.969818 8.738461 
1 1 1    4    7   79 o   37.227   4.7702   15.322   3.4235   11.914   4.8726   18.644   4.8111   32.405   7.6348   42.049   5.7209 -9.643269 9.540390 
1 1 1    4    7   80 o   23.246   5.9527   5.3183   3.6121   6.9604   5.1623   3.7432   5.0560   25.265   8.5658   21.228   8.2685 4.037062 11.90547 
1 1 1    4    7   81 o   30.022   5.5801   9.8745   3.8770   17.270   5.5797   2.9705   5.3910   39.313   7.3688   20.732   8.3816 18.58040 11.16019 
1 1 1    4    7   82 o  101.727   2.4156  107.116   4.8395  120.211   6.5965   91.852   7.1219  108.773   3.0322   94.681   3.7610 14.09264 4.831106 
1 1 1    4    7   83 o   25.874   6.8208   7.0806   4.8631   9.1663   6.1150   3.4915   8.0215   28.076   9.3227   23.672   9.9590 4.403862 13.64161 
1 1 1    4    7   84 o   70.474   5.4559   37.822   6.2261   26.830   6.7974   95.090   15.515   49.595   6.8530   91.354   8.4915 -41.75941 10.91189 
1 1 1    4    7   85 o   33.504   11.451   15.504   9.2259   15.504   9.2259  ?   ?    33.504   11.451  ?   ?       ?      ? 
1 1 1    4    7   86 o   34.858   14.455   19.078   16.516   19.078   16.516  ?   ?    34.858   14.455  ?   ?       ?      ? 
1 1 1    4    7   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    8    0 o   53.819   3.0231   31.117   2.7085   32.712   3.1439   26.525   5.3344   56.988   2.7724   50.649   5.3732 0.000000 0.000000 
1 1 1    4    8    1 o  511.201   3.9774  2616.60   40.664  2607.50   57.304  2625.84   57.713  510.306   5.6146  512.096   5.6350 -1.789948 7.954702 
1 1 1    4    8    2 o  207.694   1.8038  432.532   7.4446  441.408   10.035  421.669   11.102  210.072   2.3886  205.315   2.7035 4.757492 3.607544 
1 1 1    4    8    3 o  400.762   3.1143  1607.35   24.961  1600.58   35.152  1614.23   35.450  399.912   4.3949  401.613   4.4135 -1.700989 6.228509 
1 1 1    4    8    4 o  215.740   1.7193  465.515   7.4182  462.440   10.423  468.672   10.560  215.018   2.4238  216.461   2.4392 -1.443542 3.438688 
1 1 1    4    8    5 o  452.371   3.5015  2048.46   31.679  2041.62   44.645  2055.40   44.958  451.611   4.9428  453.130   4.9608 -1.519409 7.002903 
1 1 1    4    8    6 o  339.892   2.6432  1155.85   17.966  1148.48   25.215  1163.44   25.606  338.793   3.7213  340.991   3.7547 -2.197693 5.286345 
1 1 1    4    8    7 o  289.869   2.2634  840.338   13.119  829.289   18.304  852.006   18.811  287.912   3.1788  291.827   3.2230 -3.915009 4.526857 
1 1 1    4    8    8 o  490.389   3.7869  2407.57   37.139  2423.42   52.871  2392.15   52.182  491.979   5.3733  488.799   5.3377 3.180664 7.573898 
1 1 1    4    8    9 o   98.795   1.3192   97.861   2.5542   98.854   3.3069   96.392   4.0216   99.420   1.6631   98.170   2.0483 1.249146 2.638405 
1 1 1    4    8   10 o  163.619   1.4023  267.758   4.5888  268.785   6.4869  266.730   6.4922  163.933   1.9785  163.305   1.9878 0.6278992 2.804587 
1 1 1    4    8   11 o  110.381   1.2295  121.870   2.7137  122.800   3.8124  120.916   3.8638  110.808   1.7203  109.954   1.7570 0.8535309 2.458925 
1 1 1    4    8   12 o  270.954   2.1304  734.164   11.541  745.763   16.563  723.214   16.092  273.033   3.0331  268.875   2.9924 4.157959 4.260760 
1 1 1    4    8   13 o  361.207   2.8021  1305.26   20.239  1321.62   28.962  1289.64   28.294  363.418   3.9847  358.996   3.9407 4.421661 5.604182 
1 1 1    4    8   14 o   66.143   1.6181   43.637   2.1311   38.198   2.9355   49.698   3.0989   61.797   2.3751   70.490   2.1981 -8.692715 3.236198 
1 1 1    4    8   15 f  134.347   1.7098  181.294   4.5211  176.153   6.9964  184.980   5.9242  132.702   2.6361  135.993   2.1781 -3.291214 3.419574 
1 1 1    4    8   16 o  329.611   2.5685  1087.09   16.932  1091.92   24.033  1082.32   23.858  330.338   3.6377  328.884   3.6271 1.453979 5.136995 
1 1 1    4    8   17 o  116.217   1.3031  134.942   3.0256  132.113   4.1680  138.092   4.3990  114.931   1.8132  117.502   1.8719 -2.571419 2.606105 
1 1 1    4    8   18 o  359.409   3.0157  1293.11   21.457  1293.96   28.399  1291.98   32.755  359.570   3.9490  359.247   4.5588 0.3236694 6.031336 
1 1 1    4    8   19 o  204.309   1.8335  416.709   7.3802  412.638   9.6180  422.540   11.509  203.104   2.3677  205.514   2.8001 -2.410248 3.666982 
1 1 1    4    8   20 o  247.620   2.1478  611.788   10.476  603.983   13.637  623.027   16.364  245.708   2.7750  249.531   3.2789 -3.822754 4.295608 
1 1 1    4    8   21 o  320.874   2.5964  1029.04   16.092  1025.22   20.262  1035.56   26.483  320.100   3.1649  321.648   4.1168 -1.548187 5.192792 
1 1 1    4    8   22 o  181.374   1.7079  328.944   6.1229  328.200   8.0611  329.960   9.4138  181.137   2.2251  181.612   2.5917 -0.4756927 3.415880 
1 1 1    4    8   23 o  123.912   1.4355  153.512   3.4315  153.319   4.3156  153.843   5.6584  123.811   1.7428  124.014   2.2814 -0.2030563 2.870906 
1 1 1    4    8   24 o  241.231   2.0166  582.561   9.4214  583.548   11.925  580.922   15.369  241.519   2.4687  240.942   3.1893 0.5763245 4.033157 
1 1 1    4    8   25 o  297.003   2.4258  878.496   13.858  867.243   17.309  898.585   23.127  294.400   2.9398  299.606   3.8596 -5.206085 4.851683 
1 1 1    4    8   26 o  235.127   2.0693  554.719   9.6726  568.265   13.078  538.359   14.372  238.314   2.7438  231.940   3.0983 6.374161 4.138535 
1 1 1    4    8   27 o  203.571   2.0598  409.961   7.4184  404.654   8.6366  424.891   14.487  201.121   2.1471  206.020   3.5159 -4.899628 4.119689 
1 1 1    4    8   28 o  166.102   1.8378  275.168   5.4309  274.094   6.3573  278.071   10.447  165.528   1.9203  166.676   3.1340 -1.147430 3.675575 
1 1 1    4    8   29 o  110.974   1.7473  126.060   3.2019  128.335   3.6377  118.234   6.7464  113.269   1.6058  108.678   3.1038 4.590874 3.494625 
1 1 1    4    8   30 o  162.845   1.7729  266.147   4.9200  266.847   5.6412  263.924   10.057  163.325   1.7270  162.365   3.0969 0.9608002 3.545887 
1 1 1    4    8   31 o  229.629   2.1846  528.045   8.6456  528.178   9.9600  527.638   17.413  229.755   2.1675  229.502   3.7936 0.2532806 4.369118 
1 1 1    4    8   32 o  347.939   3.1443  1222.93   19.119  1233.03   22.229  1194.20   37.481  350.930   3.1671  344.948   5.4328 5.981476 6.288579 
1 1 1    4    8   33 o  165.991   1.8275  274.358   5.3866  272.726   6.2954  278.818   10.408  165.106   1.9065  166.875   3.1184 -1.769302 3.654970 
1 1 1    4    8   34 o   59.153   2.6636   34.323   2.5817   33.792   2.9002   36.351   5.6666   58.106   2.4956   60.201   4.7064 -2.094608 5.327111 
1 1 1    4    8   35 o   45.855   3.3898   21.791   2.5223   22.316   2.8524   19.910   5.4018   47.208   3.0211   44.501   6.0693 2.707462 6.779665 
1 1 1    4    8   36 o  118.337   1.7000  140.853   3.4008  141.462   3.8872  138.867   7.0216  118.913   1.6345  117.760   2.9813 1.152832 3.399953 
1 1 1    4    8   37 o  145.518   1.6925  214.970   4.2786  218.145   4.9670  205.840   8.4237  147.663   1.6818  143.372   2.9377 4.291992 3.385077 
1 1 1    4    8   38 o  158.604   1.7399  253.012   4.7774  254.231   5.5223  249.386   9.5248  159.407   1.7321  157.801   3.0180 1.605942 3.479737 
1 1 1    4    8   39 o   33.367   4.4422   11.426   2.4366   11.424   2.7679   11.431   5.1355   33.752   4.1004   32.981   7.8815 0.7702980 8.884379 
1 1 1    4    8   40 o  108.693   1.7198  117.514   3.2030  116.816   3.6741  119.723   6.5380  108.054   1.7001  109.331   2.9900 -1.277596 3.439562 
1 1 1    4    8   41 o  265.580   2.4591  708.441   11.351  709.954   13.139  703.989   22.538  266.294   2.4671  264.867   4.2546 1.426880 4.918108 
1 1 1    4    8   42 o  199.081   1.9590  397.464   6.7551  397.983   7.8035  395.914   13.493  199.418   1.9566  198.744   3.3945 0.6734619 3.917992 
1 1 1    4    8   43 o   37.531   3.5701   12.143   2.4018   9.9750   2.7519   19.075   4.9204   31.524   4.3648   43.537   5.6508 -12.01348 7.140248 
1 1 1    4    8   44 f  126.309   1.6457  159.607   3.5871  159.500   4.1340  159.935   7.2163  126.259   1.6371  126.360   2.8555 -0.1016235 3.291472 
1 1 1    4    8   45 o  112.293   1.7208  123.842   3.4621  120.935   4.0514  131.711   6.6657  109.929   1.8427  114.657   2.9068 -4.728165 3.441675 
1 1 1    4    8   46 o  104.608   1.6948  110.212   3.0773  110.869   3.5629  108.282   6.1060  105.260   1.6924  103.956   2.9368 1.304077 3.389579 
1 1 1    4    8   47 o   69.016   2.2228   48.384   2.8317   49.461   3.4233   46.051   5.0394   70.280   2.4355   67.752   3.7190 2.528320 4.445511 
1 1 1    4    8   48 o  209.358   2.0312  438.389   7.3677  437.576   8.5060  440.835   14.743  209.076   2.0342  209.641   3.5164 -0.5644073 4.062351 
1 1 1    4    8   49 o  194.167   1.9181  379.944   6.5016  382.337   7.5507  373.081   12.786  195.444   1.9317  192.890   3.3144 2.554062 3.836193 
1 1 1    4    8   50 o   81.168   1.9379   67.694   2.7425   69.561   3.2010   62.541   5.3178   83.365   1.9199   78.970   3.3670 4.394440 3.875868 
1 1 1    4    8   51 o  175.581   1.8050  311.706   5.5862  315.001   6.5286  302.700   10.794  177.403   1.8400  173.760   3.1059 3.642960 3.610024 
1 1 1    4    8   52 o  155.564   1.6950  241.370   4.6017  240.327   5.3290  244.428   9.1247  154.964   1.7194  156.164   2.9215 -1.200241 3.389932 
1 1 1    4    8   53 o  143.501   1.6549  208.783   4.1990  211.769   4.9207  200.783   8.0537  145.465   1.6914  141.538   2.8451 3.926712 3.309860 
1 1 1    4    8   54 o   52.519   2.5653   26.910   2.4222   25.958   2.8338   29.495   4.6670   50.887   2.7844   54.152   4.3092 -3.264885 5.130541 
1 1 1    4    8   55 o   54.797   2.5716   27.957   2.6478   24.240   3.1591   36.732   4.8542   49.150   3.2138   60.445   4.0154 -11.29456 5.143141 
1 1 1    4    8   56 o  125.735   1.6358  156.559   3.5816  154.704   4.1356  162.126   7.1642  124.320   1.6633  127.151   2.8172 -2.831444 3.271564 
1 1 1    4    8   57 o  119.805   1.6439  143.176   3.6632  142.077   4.4220  145.582   6.5396  119.119   1.8561  120.491   2.7137 -1.372223 3.287791 
1 1 1    4    8   58 f   91.278   1.7517   84.934   2.8581   86.752   3.3777   80.352   5.3632   93.079   1.8144   89.477   2.9970 3.601387 3.503406 
1 1 1    4    8   59 o   22.412   4.8384   5.4811   2.4040   6.7548   2.8052   1.9586   4.6649   25.316   5.6806   19.509   7.8339 5.807280 9.676735 
1 1 1    4    8   60 o   59.444   2.2492   34.146   2.4842   32.020   2.9619   39.191   4.5620   56.490   2.6216   62.398   3.6555 -5.907745 4.498401 
1 1 1    4    8   61 o  119.442   1.6248  144.783   3.4950  147.126   4.1441  139.012   6.5041  121.206   1.7095  117.678   2.7635 3.528633 3.249547 
1 1 1    4    8   62 o   58.015   2.4158   31.988   2.5479   29.606   2.9808   38.451   4.9091   54.296   2.7449   61.734   3.9761 -7.437531 4.831535 
1 1 1    4    8   63 f   80.043   1.9543   65.435   2.7920   66.780   3.2964   62.021   5.2521   81.613   2.0195   78.474   3.3464 3.139572 3.908560 
1 1 1    4    8   64 o   22.188   5.1404   5.0356   2.5490   5.6598   3.0128   3.4630   4.7818   23.113   6.3326   21.262   8.0990 1.851040 10.28084 
1 1 1    4    8   65 o   75.777   2.1231   58.435   2.8875   59.257   3.4154   56.373   5.4066   76.837   2.2225   74.717   3.6181 2.120209 4.246149 
1 1 1    4    8   66 o   88.490   2.0020   78.701   3.0815   78.566   3.5659   79.100   6.1239   88.486   2.0150   88.493   3.4601 -0.6828308E-02 4.004023 
1 1 1    4    8   67 o   55.812   2.8879   30.204   2.8719   28.609   3.3309   34.825   5.6692   53.246   3.1278   58.377   4.8556 -5.130825 5.775870 
1 1 1    4    8   68 o   78.883   2.2427   64.134   3.1384   65.695   3.6971   60.109   5.9372   80.832   2.2869   76.934   3.8586 3.897514 4.485404 
1 1 1    4    8   69 o   50.097   3.4178   25.471   3.0124   25.162   3.5021   26.352   5.9069   49.819   3.5148   50.376   5.8628 -0.5577011 6.835671 
1 1 1    4    8   70 o   27.965   5.6177   9.0236   3.2209   10.087   3.8101   6.3600   6.0293   30.497   6.4458   25.432   9.2025 5.064608 11.23537 
1 1 1    4    8   71 o   55.930   3.4602   30.709   3.3652   29.212   3.8568   35.484   6.8883   53.599   3.5978   58.260   5.9117 -4.661518 6.920403 
1 1 1    4    8   72 o   46.837   3.6480   22.724   3.3770   22.901   4.4618   22.487   5.1671   47.176   4.7289   46.499   5.5561 0.6764221 7.296060 
1 1 1    4    8   73 o   34.629   5.4099   13.429   3.6463   14.067   5.0517   12.736   5.2685   35.635   7.3393   33.624   7.9499 2.010689 10.81973 
1 1 1    4    8   74 o   42.197   4.4786   18.816   3.7670   16.813   5.1981   21.030   5.4666   39.761   6.5367   44.632   6.1241 -4.870659 8.957291 
1 1 1    4    8   75 o   69.527   2.6396   49.632   3.6422   44.465   5.2832   54.311   5.0280   65.954   4.0052   73.100   3.4391 -7.145821 5.279146 
1 1 1    4    8   76 o  126.095   1.8125  160.351   4.5619  163.449   6.6924  157.661   6.2350  127.199   2.6307  124.991   2.4942 2.208618 3.625090 
1 1 1    4    8   77 o   44.546   4.1154   20.850   3.5921   26.615   5.2600   15.812   4.9173   50.532   5.2046   38.559   6.3763 11.97300 8.230740 
1 1 1    4    8   78 o   28.408   5.9218   9.2447   3.5982   10.372   5.2334   8.2341   4.9552   29.927   8.4016   26.890   8.3476 3.037636 11.84352 
1 1 1    4    8   79 o  126.744   2.0034  161.305   5.0157  171.195   7.8185  154.388   6.5385  129.916   3.0091  123.572   2.6456 6.344116 4.006718 
1 1 1    4    8   80 o   29.495   6.1814   10.153   3.9117   10.685   5.4367   9.5813   5.6326   30.276   8.5838   28.714   8.8971 1.561695 12.36285 
1 1 1    4    8   81 o   37.556   5.6496   16.151   4.2565   23.023   6.1328   9.7644   5.9124   46.210   6.6358   28.901   9.1453 17.30885 11.29914 
1 1 1    4    8   82 o   29.250   6.8424   10.109   4.6716   10.835   6.3607   9.2582   6.8835   30.176   9.4758   28.323   9.8732 1.852985 13.68473 
1 1 1    4    8   83 o   85.398   4.0114   61.048   6.0496   38.390   6.9539  131.571   12.268   59.769   5.8173  111.027   5.5249 -51.25796 8.022848 
1 1 1    4    8   84 o   53.680   12.000   39.247   12.557   39.247   12.557  ?   ?    53.680   12.000  ?   ?       ?      ? 
1 1 1    4    8   85 o   56.099   15.640   53.357   18.197   53.357   18.197  ?   ?    56.099   15.640  ?   ?       ?      ? 
1 1 1    4    8   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4    9    0 f  267.181   3.7159  713.005   18.843  708.328   23.223  722.015   32.237  265.976   4.3683  268.386   6.0124 0.000000 0.000000 
1 1 1    4    9    1 o  185.217   2.0290  338.715   7.2601  326.642   9.0780  360.142   12.094  180.705   2.5118  189.728   3.1871 -9.022980 4.057915 
1 1 1    4    9    2 f  383.236   3.4898  1470.40   26.748  1474.03   37.909  1466.80   37.746  383.707   4.9399  382.765   4.9308 0.9412537 6.979595 
1 1 1    4    9    3 o   66.869   1.5902   44.763   2.1180   39.621   2.9624   50.140   3.0292   62.936   2.3535   70.802   2.1392 -7.865326 3.180423 
1 1 1    4    9    4 o  350.688   2.8586  1235.16   19.656  1253.57   25.506  1208.24   30.844  353.945   3.6030  347.430   4.4389 6.515594 5.717135 
1 1 1    4    9    5 o  227.997   1.8952  518.232   8.3297  513.417   10.444  526.649   13.808  226.557   2.3050  229.437   3.0091 -2.879776 3.790455 
1 1 1    4    9    6 f  318.832   2.5773  1019.18   15.967  1025.58   20.339  1008.89   25.778  320.166   3.1764  317.498   4.0595 2.667633 5.154530 
1 1 1    4    9    7 o  129.913   1.6246  168.907   3.8159  169.026   4.5175  168.610   7.1291  130.000   1.7375  129.825   2.7457 0.1750793 3.249233 
1 1 1    4    9    8 o  399.596   3.1982  1602.96   24.867  1618.23   31.771  1578.82   39.951  402.109   3.9505  397.083   5.0306 5.025970 6.396371 
1 1 1    4    9    9 o  327.546   2.6407  1072.38   16.712  1068.72   21.053  1078.60   27.480  326.824   3.2209  328.269   4.1856 -1.444946 5.281457 
1 1 1    4    9   10 o  375.893   3.0118  1415.83   21.960  1420.54   27.873  1408.12   35.657  376.763   3.6991  375.023   4.7540 1.740356 6.023604 
1 1 1    4    9   11 o  516.289   4.1139  2679.59   41.364  2711.49   52.963  2629.71   66.232  520.353   5.0891  512.226   6.4651 8.127747 8.227776 
1 1 1    4    9   12 o  325.676   3.0066  1065.78   17.775  1071.47   21.127  1051.98   32.887  327.239   3.2280  324.113   5.0734 3.125885 6.013249 
1 1 1    4    9   13 o  247.752   2.2910  618.937   9.8635  623.884   11.432  604.528   19.510  249.740   2.2888  245.763   3.9693 3.977005 4.581947 
1 1 1    4    9   14 o  422.786   3.7754  1797.81   27.804  1805.57   32.236  1775.26   54.944  424.746   3.7947  420.827   6.5281 3.918640 7.550863 
1 1 1    4    9   15 o   97.773   1.7724   95.241   2.8246   94.960   3.1762   96.302   6.1763   97.440   1.6298   98.105   3.1478 -0.6652069 3.544722 
1 1 1    4    9   16 o  191.872   1.8921  371.115   6.2229  373.797   7.1626  362.860   12.567  193.318   1.8525  190.426   3.2998 2.892075 3.784287 
1 1 1    4    9   17 o  150.031   1.6917  221.126   4.1595  218.195   4.6750  232.262   9.1121  147.703   1.5826  152.358   2.9904 -4.655777 3.383312 
1 1 1    4    9   18 o  356.663   3.2100  1277.49   19.869  1281.23   22.984  1266.45   39.525  357.820   3.2116  355.506   5.5590 2.313232 6.420024 
1 1 1    4    9   19 o  104.462   1.7345  111.335   2.9265  112.892   3.2944  105.507   6.3728  106.242   1.5504  102.682   3.1032 3.559509 3.468957 
1 1 1    4    9   20 o  340.201   3.1492  1163.40   19.434  1169.39   23.087  1148.82   36.002  341.817   3.3771  338.585   5.3165 3.232117 6.298374 
1 1 1    4    9   21 o  300.791   2.7393  911.478   14.336  917.352   16.620  894.402   28.336  302.787   2.7444  298.796   4.7417 3.990845 5.478623 
1 1 1    4    9   22 o   89.703   1.9422   82.952   2.7454   84.544   3.0698   76.592   6.1358   91.936   1.6695   87.470   3.5074 4.466576 3.884471 
1 1 1    4    9   23 o  397.207   3.5616  1591.77   24.690  1602.59   28.674  1560.74   48.551  400.075   3.5836  394.338   6.1560 5.736877 7.123102 
1 1 1    4    9   24 o   90.677   2.0619   82.262   3.7393   82.262   3.7393  ?   ?    90.677   2.0619  ?   ?       ?      ? 
1 1 1    4    9   25 o  173.328   1.8352  297.787   5.3276  295.437   6.0472  305.938   11.261  171.852   1.7594  174.804   3.2211 -2.952789 3.670302 
1 1 1    4    9   26 o  321.388   2.9277  1034.04   16.215  1033.05   18.674  1037.06   32.686  321.246   2.9065  321.529   5.0830 -0.2830811 5.855312 
1 1 1    4    9   27 o   68.105   2.3421   45.800   2.5159   45.404   2.7941   47.499   5.7831   67.364   2.0739   68.846   4.2000 -1.481232 4.684159 
1 1 1    4    9   28 o  151.150   1.7294  228.802   4.3840  228.945   4.9894  228.318   9.1828  151.284   1.6490  151.016   3.0404 0.2679749 3.458752 
1 1 1    4    9   29 o  154.331   1.7380  241.660   4.5703  244.740   5.2537  232.076   9.2670  156.413   1.6794  152.250   3.0434 4.163544 3.475999 
1 1 1    4    9   30 o  241.279   2.2706  583.666   9.4425  584.340   10.881  581.611   19.002  241.648   2.2514  240.911   3.9439 0.7371826 4.541234 
1 1 1    4    9   31 o   92.560   1.8837   84.179   2.9396   82.860   3.3398   88.716   6.1934   91.005   1.8349   94.115   3.2903 -3.109886 3.767401 
1 1 1    4    9   32 o   98.582   1.8804  100.130   3.1907  103.048   3.7017   91.694   6.2935  101.487   1.8238   95.678   3.2889 5.809013 3.760706 
1 1 1    4    9   33 o  105.128   1.7888  108.954   3.1086  107.682   3.5067  113.623   6.7172  103.746   1.6901  106.509   3.1533 -2.763390 3.577669 
1 1 1    4    9   34 o  126.087   1.7237  161.776   3.6626  164.115   4.1916  154.226   7.5310  128.079   1.6363  124.094   3.0344 3.985176 3.447498 
1 1 1    4    9   35 o   68.850   2.1906   44.593   2.5421   42.331   2.8663   52.928   5.5030   65.036   2.2036   72.664   3.7866 -7.628403 4.381131 
1 1 1    4    9   36 o   49.841   3.0198   24.441   2.5450   24.035   2.8948   25.820   5.3406   48.989   2.9545   50.693   5.2676 -1.703625 6.039580 
1 1 1    4    9   37 o  130.631   1.7063  169.355   3.7538  168.117   4.2713  173.558   7.8680  129.628   1.6475  131.634   2.9886 -2.006622 3.412619 
1 1 1    4    9   38 o   56.191   2.6442   29.407   2.5582   27.454   2.9039   36.174   5.4057   52.357   2.7732   60.025   4.5029 -7.668587 5.288353 
1 1 1    4    9   39 o  100.850   1.7501   99.139   3.0338   96.679   3.4697  107.126   6.2514   98.294   1.7650  103.406   3.0227 -5.112030 3.500281 
1 1 1    4    9   40 o  236.222   2.2855  560.309   9.7581  561.856   11.557  556.469   18.211  236.895   2.4393  235.548   3.8656 1.347595 4.570926 
1 1 1    4    9   41 o  202.142   2.0438  404.880   7.3927  399.511   8.6651  419.243   14.172  199.781   2.1686  204.503   3.4649 -4.721558 4.087578 
1 1 1    4    9   42 o  117.988   1.6725  136.889   3.3885  134.588   3.8807  144.272   6.9517  115.976   1.6731  120.001   2.8965 -4.024925 3.345003 
1 1 1    4    9   43 o  182.826   1.8566  338.065   5.9730  341.776   6.9748  327.855   11.567  184.796   1.8872  180.855   3.1980 3.940903 3.713259 
1 1 1    4    9   44 o   37.598   4.4163   14.200   3.3209   14.200   3.3209  ?   ?    37.598   4.4163  ?   ?       ?      ? 
1 1 1    4    9   45 o   74.766   2.1299   57.207   2.7258   58.364   3.1466   53.726   5.4563   76.357   2.0605   73.174   3.7283 3.182983 4.259814 
1 1 1    4    9   46 o  117.790   1.6781  138.629   3.4436  138.308   3.9862  139.573   6.8365  117.562   1.6954  118.018   2.8964 -0.4553909 3.356104 
1 1 1    4    9   47 o  122.129   1.6548  148.986   3.5270  148.598   4.0861  150.119   6.9853  121.858   1.6766  122.399   2.8535 -0.5410385 3.309560 
1 1 1    4    9   48 o  125.577   1.6536  157.747   3.6407  157.560   4.2297  158.283   7.1522  125.476   1.6855  125.678   2.8454 -0.2017670 3.307157 
1 1 1    4    9   49 o  109.097   1.6981  119.426   3.2296  119.657   3.7437  118.756   6.3853  109.345   1.7119  108.850   2.9331 0.4949875 3.396120 
1 1 1    4    9   50 o   73.329   2.0870   54.541   2.6884   55.266   3.1384   52.546   5.2103   74.296   2.1121   72.362   3.6002 1.933975 4.173977 
1 1 1    4    9   51 o  120.735   1.6588  146.747   3.5466  147.613   4.1508  144.405   6.8260  121.444   1.7089  120.025   2.8436 1.418526 3.317588 
1 1 1    4    9   52 f   67.415   2.2457   45.945   2.6925   46.368   3.1622   44.829   5.1344   68.034   2.3240   66.795   3.8434 1.239197 4.491368 
1 1 1    4    9   53 o  170.284   1.7862  287.750   5.2604  284.978   6.0561  296.271   10.616  168.721   1.7947  171.847   3.0889 -3.126236 3.572459 
1 1 1    4    9   54 o  132.882   1.6562  173.955   3.8062  171.097   4.3749  182.854   7.7198  130.738   1.6732  135.025   2.8587 -4.286804 3.312319 
1 1 1    4    9   55 o   25.368   4.9025   7.0244   2.4523   7.7230   2.8925   5.2388   4.6243   27.154   5.5182   23.582   8.1047 3.571280 9.804943 
1 1 1    4    9   56 o   47.989   2.9367   22.639   2.4940   22.030   2.8957   24.390   4.9079   46.844   3.0908   49.134   4.9944 -2.290218 5.873458 
1 1 1    4    9   57 o   89.758   1.7976   81.924   2.8789   83.339   3.3947   78.303   5.4325   91.218   1.8608   88.297   3.0762 2.920288 3.595237 
1 1 1    4    9   58 o  111.259   1.6230  124.251   3.2259  124.425   3.7912  123.794   6.1407  111.466   1.7006  111.052   2.7648 0.4138184 3.245939 
1 1 1    4    9   59 f   64.187   2.2606   40.672   2.6355   39.682   3.1121   43.183   4.9555   62.896   2.4740   65.477   3.7842 -2.580490 4.521140 
1 1 1    4    9   60 o   80.242   1.8718   62.987   2.7044   60.942   3.1689   68.470   5.1883   77.972   2.0321   82.512   3.1440 -4.539291 3.743507 
1 1 1    4    9   61 o   57.352   2.4519   32.143   2.5851   30.698   3.0664   35.693   4.8067   55.270   2.7740   59.434   4.0437 -4.163719 4.903745 
1 1 1    4    9   62 f   42.600   3.2038   16.911   2.5120   14.888   2.9472   22.284   4.8030   38.398   3.8377   46.801   5.1313 -8.402859 6.407622 
1 1 1    4    9   63 o   46.844   3.0482   20.356   2.6009   17.999   3.0292   26.971   5.0739   42.222   3.5872   51.467   4.9293 -9.244728 6.096409 
1 1 1    4    9   64 o   22.020   5.1769   3.7552   2.5755   1.9544   3.0692   8.0415   4.7351   16.697   6.4548   27.343   8.0954 -10.64649 10.35372 
1 1 1    4    9   65 f   30.731   4.8616   9.0179   2.6908   7.3223   3.1488   13.608   5.1805   26.109   6.1285   35.353   7.5486 -9.243141 9.723180 
1 1 1    4    9   66 o   29.307   5.3738   9.2304   2.8876   9.1335   3.3381   9.5182   5.7555   29.212   5.9200   29.401   8.9703 -0.1885777 10.74765 
1 1 1    4    9   67 o  107.409   1.9405  117.845   3.6675  119.585   4.2887  113.111   7.0748  109.121   1.9651  105.697   3.3467 3.423569 3.881009 
1 1 1    4    9   68 o   22.948   5.6869   5.2666   3.1108   5.7184   3.7251   4.2256   5.6547   23.170   7.2468   22.725   8.7664 0.4457188 11.37387 
1 1 1    4    9   69 o   50.772   3.4003   25.471   3.2319   23.649   3.8760   29.626   5.8545   48.133   4.0264   53.411   5.4806 -5.278511 6.800646 
1 1 1    4    9   70 o   63.262   3.0521   41.092   3.5067   41.242   4.1736   40.731   6.4669   63.777   3.2720   62.746   5.1533 1.031532 6.104287 
1 1 1    4    9   71 o   66.234   2.9075   44.205   3.5028   43.268   4.1472   46.535   6.5424   65.331   3.1740   67.137   4.8724 -1.806458 5.815080 
1 1 1    4    9   72 o   58.086   2.9787   35.096   3.3325   36.541   4.2377   32.754   5.3950   59.894   3.5376   56.278   4.7932 3.616520 5.957320 
1 1 1    4    9   73 o   29.560   6.0402   9.9623   3.7951   11.129   5.1971   8.6290   5.5551   31.332   8.1989   27.788   8.8719 3.543802 12.08031 
1 1 1    4    9   74 o   27.245   5.9116   7.7225   3.7791   3.6130   5.1391   12.562   5.5767   21.302   8.3282   33.187   8.3922 -11.88478 11.82321 
1 1 1    4    9   75 o   36.574   5.0514   14.903   3.5878   12.337   5.2776   17.108   4.8922   32.911   8.0690   40.237   6.0793 -7.325218 10.10281 
1 1 1    4    9   76 o   55.342   3.4780   31.967   3.8314   30.780   5.6302   32.991   5.2288   54.261   5.1881   56.424   4.6335 -2.163334 6.956044 
1 1 1    4    9   77 o   87.242   2.3538   77.324   4.1034   81.559   5.9424   73.464   5.6731   89.526   3.3188   84.958   3.3388 4.567856 4.707666 
1 1 1    4    9   78 f   37.921   5.5824   16.349   4.0991   14.913   5.7672   17.814   5.8273   36.032   8.1869   39.811   7.5913 -3.778305 11.16485 
1 1 1    4    9   79 o   45.020   4.6326   21.700   4.1627   20.031   5.7004   23.607   6.0931   43.147   6.6058   46.894   6.4966 -3.747684 9.265125 
1 1 1    4    9   80 o   35.021   6.2067   14.492   4.3390   14.640   5.9978   14.330   6.2848   35.323   8.5659   34.718   8.9843 0.6049843 12.41343 
1 1 1    4    9   81 o   33.654   6.3919   13.880   4.4875   16.382   5.9457   10.567   6.8406   37.601   8.1363   29.707   9.8603 7.893349 12.78379 
1 1 1    4    9   82 o   24.785   7.1924   5.7830   5.6906   4.2946   7.6620   7.6141   8.4984   23.241   9.7534   26.330   10.573 -3.088051 14.38488 
1 1 1    4    9   83 o   25.617   11.055   4.9672   10.329   4.9672   10.329  ?   ?    25.617   11.055  ?   ?       ?      ? 
1 1 1    4    9   84 o   45.558   14.141   33.865   14.220   33.865   14.220  ?   ?    45.558   14.141  ?   ?       ?      ? 
1 1 1    4   10    0 o   61.866   4.3433   39.646   5.2394   35.120   7.4671   44.035   7.3536   58.136   6.5664   65.596   5.6869 0.000000 0.000000 
1 1 1    4   10    1 o  133.593   2.0226  178.513   5.4033  181.554   7.7219  175.597   7.5635  134.707   2.8662  132.479   2.8546 2.228104 4.045228 
1 1 1    4   10    2 o   42.319   4.4339   18.502   3.5194   24.975   5.0833   12.543   4.8774   49.933   5.0901   34.706   7.2616 15.22800 8.867866 
1 1 1    4   10    3 o  271.431   3.0492  737.120   16.544  752.458   23.874  722.948   22.948  274.143   4.3542  268.720   4.2699 5.423126 6.098448 
1 1 1    4   10    4 o  284.412   3.1913  809.956   18.153  812.036   25.763  807.905   25.581  284.774   4.5235  284.050   4.5030 0.7236023 6.382688 
1 1 1    4   10    5 o  553.555   5.2989  3083.67   56.186  3104.22   70.159  3046.93   93.821  556.430   6.3044  550.680   8.5186 5.749573 10.59776 
1 1 1    4   10    6 o  163.523   1.8287  269.719   5.5616  273.616   6.7506  261.484   9.8126  165.391   2.0408  161.655   3.0350 3.735321 3.657357 
1 1 1    4   10    7 o  305.385   2.7861  933.006   14.824  932.406   17.166  934.765   29.395  305.271   2.8117  305.499   4.8109 -0.2278748 5.572282 
1 1 1    4   10    8 f  256.616   2.3695  659.052   10.492  659.071   12.094  658.993   21.099  256.674   2.3558  256.558   4.1119 0.1163330 4.738919 
1 1 1    4   10    9 o  320.938   2.9097  1029.56   16.137  1027.88   18.607  1034.64   32.418  320.510   2.9026  321.366   5.0438 -0.8568420 5.819352 
1 1 1    4   10   10 o  177.068   1.7973  309.972   5.2636  307.139   5.9424  320.289   11.340  175.235   1.6956  178.900   3.1695 -3.664978 3.594507 
1 1 1    4   10   11 o  260.366   2.4046  677.745   10.744  677.032   12.347  679.967   21.800  260.143   2.3732  260.588   4.1829 -0.4457092 4.809236 
1 1 1    4   10   12 o  466.407   4.1583  2197.11   33.973  2214.39   39.545  2148.42   66.382  470.245   4.2047  462.569   7.1753 7.675812 8.316555 
1 1 1    4   10   13 o  342.587   3.0855  1182.26   18.421  1189.37   21.372  1161.72   36.332  344.735   3.0998  340.439   5.3360 4.296478 6.171081 
1 1 1    4   10   14 f  193.248   2.1206  377.767   8.1002  409.738   10.967  339.393   12.015  202.355   2.7099  184.141   3.2625 18.21442 4.241148 
1 1 1    4   10   15 o  266.921   2.4563  714.599   11.311  715.903   13.042  710.642   22.720  267.489   2.4379  266.352   4.2650 1.136993 4.912582 
1 1 1    4   10   16 o  220.429   2.0903  491.883   7.9961  497.656   9.2703  475.105   15.803  223.034   2.0782  217.825   3.6276 5.208633 4.180697 
1 1 1    4   10   17 o  236.381   2.2287  556.878   8.9694  554.644   10.263  564.102   18.454  235.448   2.1795  237.314   3.8881 -1.865952 4.457350 
1 1 1    4   10   18 o  142.144   1.6837  204.737   3.9777  206.822   4.5212  197.594   8.3677  143.792   1.5721  140.496   2.9779 3.296188 3.367406 
1 1 1    4   10   19 o   72.765   2.2797   56.912   2.6554   59.890   3.0130   46.551   5.6199   77.371   1.9471   68.159   4.1226 9.212517 4.559313 
1 1 1    4   10   20 o   70.237   2.1681   49.564   2.3289   49.661   2.5698   49.118   5.5089   70.456   1.8237   70.018   3.9340 0.4384766 4.336121 
1 1 1    4   10   21 o  158.412   1.7351  253.464   4.6254  255.488   5.2814  246.802   9.5826  159.813   1.6524  157.010   3.0516 2.803055 3.470242 
1 1 1    4   10   22 o  186.304   1.8858  350.091   5.9921  352.598   6.8812  342.228   12.188  187.737   1.8327  184.871   3.2965 2.866318 3.771641 
1 1 1    4   10   23 o  149.550   1.7182  223.367   4.2524  223.014   4.8109  224.626   9.0933  149.312   1.6110  149.788   3.0354 -0.4761810 3.436422 
1 1 1    4   10   24 o  144.661   1.7061  206.374   4.0465  204.147   4.5513  214.776   8.8394  142.856   1.5930  146.465   3.0176 -3.608612 3.412250 
1 1 1    4   10   25 o  148.699   1.7401  216.831   4.2383  213.610   4.7609  229.131   9.3042  146.127   1.6290  151.272   3.0753 -5.144684 3.480144 
1 1 1    4   10   26 o  134.617   1.6985  181.122   3.8029  180.924   4.3113  181.818   8.0720  134.483   1.6029  134.752   2.9951 -0.2689056 3.397093 
1 1 1    4   10   27 o   92.176   1.8516   83.845   2.7223   83.066   3.0338   87.065   6.1679   91.121   1.6647   93.231   3.3079 -2.109863 3.703153 
1 1 1    4   10   28 o  181.351   1.8732  327.571   5.7379  326.128   6.5418  332.384   11.947  180.543   1.8117  182.159   3.2792 -1.615585 3.746390 
1 1 1    4   10   29 o  162.883   1.7963  263.053   4.8943  260.995   5.5525  270.223   10.364  161.515   1.7189  164.252   3.1548 -2.737228 3.592653 
1 1 1    4   10   30 o  169.815   1.8177  290.803   5.2914  292.826   6.0907  284.576   10.685  171.077   1.7801  168.554   3.1697 2.523026 3.635390 
1 1 1    4   10   31 o   96.905   1.8590   95.236   2.9630   96.184   3.3541   91.869   6.3225   98.049   1.7104   95.760   3.3012 2.289017 3.717991 
1 1 1    4   10   32 o   65.845   2.3344   40.767   2.5587   38.803   2.8716   48.338   5.6369   62.263   2.3060   69.426   4.0596 -7.163303 4.668869 
1 1 1    4   10   33 o  162.402   1.7877  265.679   4.9830  267.243   5.7374  260.878   10.053  163.430   1.7553  161.374   3.1149 2.055984 3.575477 
1 1 1    4   10   34 o  135.251   1.7470  181.851   4.1772  180.396   4.8671  185.919   8.1392  134.268   1.8124  136.233   2.9872 -1.964294 3.494066 
1 1 1    4   10   35 o  158.666   1.7780  248.816   4.7953  245.957   5.4731  258.264   9.9482  156.782   1.7454  160.550   3.0982 -3.768433 3.556000 
1 1 1    4   10   36 o   87.550   1.9764   76.556   2.9025   76.378   3.3011   77.161   6.0925   87.364   1.8893   87.736   3.4720 -0.3725739 3.952784 
1 1 1    4   10   37 o   63.735   2.4398   39.098   2.7037   37.549   3.1001   44.022   5.5262   61.237   2.5312   66.233   4.1718 -4.995533 4.879641 
1 1 1    4   10   38 o   56.482   2.7210   31.553   2.6586   31.116   3.0581   32.908   5.3793   55.736   2.7434   57.229   4.6998 -1.492916 5.441958 
1 1 1    4   10   39 o   49.524   3.1607   24.966   2.7206   25.312   3.1591   23.972   5.3522   50.255   3.1431   48.794   5.4845 1.460838 6.321315 
1 1 1    4   10   40 o   73.386   2.2709   53.786   2.8459   53.607   3.2617   54.360   5.8251   73.175   2.2287   73.597   3.9575 -0.4220810 4.541878 
1 1 1    4   10   41 o  101.108   1.8967  101.394   3.4237  100.192   4.0085  104.637   6.5825  100.049   2.0033  102.168   3.2214 -2.119133 3.793495 
1 1 1    4   10   42 o  190.752   1.9919  363.584   6.8375  362.306   8.0621  366.861   12.905  190.237   2.1189  191.267   3.3736 -1.029190 3.983897 
1 1 1    4   10   43 o   57.402   2.8616   34.725   2.8223   36.489   3.2926   29.840   5.4794   60.350   2.7279   54.454   5.0312 5.895447 5.723164 
1 1 1    4   10   44 o  129.251   1.7265  165.118   3.8662  162.976   4.4513  171.697   7.8012  127.614   1.7441  130.889   2.9801 -3.274948 3.452929 
1 1 1    4   10   45 o  139.771   1.7248  195.558   4.1970  195.448   4.8587  195.883   8.3304  139.747   1.7384  139.795   2.9795 -0.4817200E-01 3.449558 
1 1 1    4   10   46 o  147.921   1.7245  219.260   4.4180  219.366   5.1024  218.942   8.8308  148.051   1.7232  147.790   2.9876 0.2611084 3.448958 
1 1 1    4   10   47 o  128.777   1.6704  168.566   3.8286  171.641   4.5087  160.616   7.2490  130.960   1.7214  126.595   2.8631 4.364731 3.340721 
1 1 1    4   10   48 o  139.774   1.6753  195.342   4.1247  194.957   4.8035  196.422   8.0485  139.567   1.7208  139.982   2.8748 -0.4151611 3.350523 
1 1 1    4   10   49 f   41.196   3.5587   17.644   2.5434   18.232   2.9671   16.018   4.9388   42.616   3.4812   39.777   6.2081 2.838848 7.117491 
1 1 1    4   10   50 o   96.061   1.7757   90.598   3.0212   88.519   3.5118   96.518   5.9263   94.029   1.8674   98.093   3.0208 -4.063263 3.551396 
1 1 1    4   10   51 o  156.623   1.7194  248.765   4.7965  252.407   5.6458  239.317   9.0934  158.784   1.7778  154.462   2.9436 4.322525 3.438778 
1 1 1    4   10   52 o   59.499   2.4558   33.054   2.6549   29.971   3.0953   41.638   5.1640   54.663   2.8312   64.334   4.0135 -9.670437 4.911589 
1 1 1    4   10   53 o  134.695   1.6999  181.213   4.1873  180.288   4.9907  183.412   7.6961  134.179   1.8597  135.210   2.8460 -1.031937 3.399727 
1 1 1    4   10   54 o   54.251   2.6660   29.816   2.5489   30.044   2.9773   29.188   4.9324   54.724   2.7203   53.778   4.5859 0.9461861 5.332046 
1 1 1    4   10   55 o   91.658   1.7696   82.426   2.8653   80.425   3.3247   88.203   5.6489   89.605   1.8552   93.711   3.0140 -4.105804 3.539219 
1 1 1    4   10   56 o   52.666   2.7578   29.149   2.5353   30.566   2.9801   25.438   4.8235   55.186   2.7001   50.146   4.8094 5.039349 5.515510 
1 1 1    4   10   57 o   24.836   4.9919   5.4704   2.4269   3.9225   2.8509   9.5448   4.6252   19.803   6.3591   29.869   7.6966 -10.06559 9.983779 
1 1 1    4   10   58 o   49.872   2.8148   24.081   2.5454   22.769   2.9837   27.587   4.8783   47.572   3.1360   52.172   4.6752 -4.600071 5.629555 
1 1 1    4   10   59 o   54.106   2.7090   30.383   2.5822   31.390   3.0372   27.757   4.9047   55.894   2.7169   52.318   4.6875 3.576736 5.417902 
1 1 1    4   10   60 o   42.255   3.4390   17.694   2.6270   17.115   3.0881   19.211   4.9972   41.172   3.7503   43.338   5.7655 -2.166222 6.877902 
1 1 1    4   10   61 o   57.550   2.6610   33.822   2.7573   34.276   3.2683   32.701   5.1354   58.367   2.7998   56.733   4.5259 1.634048 5.321932 
1 1 1    4   10   62 o   58.050   2.6725   33.473   2.7980   32.657   3.2895   35.609   5.3211   56.941   2.8885   59.159   4.4973 -2.217579 5.345051 
1 1 1    4   10   63 o   63.781   2.5513   39.854   2.8942   38.358   3.3632   44.122   5.6814   61.716   2.7248   65.845   4.3142 -4.128723 5.102602 
1 1 1    4   10   64 o   50.368   3.3261   26.398   2.9734   26.948   3.5034   24.983   5.6220   51.597   3.3950   49.139   5.7206 2.458641 6.652122 
1 1 1    4   10   65 o   13.303   6.0217  -1.6431   3.4329  -1.6431   3.4329  ?   ?    13.303   6.0217  ?   ?       ?      ? 
1 1 1    4   10   66 f   20.971   5.5579   3.9084   3.1225   5.1351   3.6709   0.6981   5.9385   22.190   7.2231   19.752   8.4490 2.437296 11.11573 
1 1 1    4   10   67 o   36.100   4.9564   13.347   3.2199   12.266   3.8031   16.084   6.0508   34.347   5.5363   37.854   8.2227 -3.506771 9.912768 
1 1 1    4   10   68 o  143.730   1.9251  209.963   4.9110  211.641   5.7613  205.504   9.3922  145.108   1.9852  142.352   3.2989 2.756531 3.850178 
1 1 1    4   10   69 o   35.614   5.3989   14.504   3.4901   15.370   4.1555   12.432   6.4298   38.440   5.4052   32.788   9.3474 5.652088 10.79771 
1 1 1    4   10   70 o   20.142   5.8796   2.2147   3.5533   2.1062   4.2071   2.4848   6.6367   18.411   7.4202   21.874   9.1224 -3.462706 11.75914 
1 1 1    4   10   71 o   66.984   3.2282   49.613   3.7458   54.071   4.4510   38.790   6.9347   73.059   3.0462   60.910   5.6925 12.14842 6.456352 
1 1 1    4   10   72 o   43.656   4.2752   19.844   3.7124   17.955   4.9489   22.275   5.6140   41.326   5.9875   45.986   6.1041 -4.659206 8.550440 
1 1 1    4   10   73 o   62.294   3.1508   40.137   3.8753   41.031   5.1270   38.946   5.9190   63.265   4.0520   61.323   4.8261 1.942009 6.301540 
1 1 1    4   10   74 o   18.888   5.7631   0.2660   4.0346   2.5034   5.7094  -1.9657   5.7021   20.664   8.5295   17.112   7.7524 3.552555 11.52618 
1 1 1    4   10   75 o   51.061   3.9000   27.361   3.9641   27.265   5.8854   27.440   5.3631   50.859   5.7859   51.263   5.2310 -0.4034996 7.800041 
1 1 1    4   10   76 o   46.820   4.4271   23.211   4.1307   25.060   6.1701   21.708   5.5606   48.451   6.3674   45.189   6.1525 3.261749 8.854202 
1 1 1    4   10   77 o   25.139   6.5183   6.4895   4.3326   8.1259   6.2251   4.9521   6.0339   26.954   9.3898   23.324   9.0435 3.630104 13.03663 
1 1 1    4   10   78 o   22.587   6.3881   4.0245   4.4406   5.7412   6.0948   2.0823   6.4829   24.117   9.1561   21.058   8.9105 3.059549 12.77620 
1 1 1    4   10   79 o   78.688   2.9410   64.008   4.5927   64.933   6.1560   62.847   6.8969   79.492   3.8721   77.884   4.4277 1.607956 5.881980 
1 1 1    4   10   80 o   24.465   6.9374   5.7162   5.1685   3.7423   6.8771   8.2782   7.8348   22.232   9.2798   26.698   10.315 -4.465845 13.87474 
1 1 1    4   10   81 o   50.314   7.0717   30.845   6.9550   22.574   9.2460   41.624   10.555   41.292   10.997   59.336   8.8946 -18.04431 14.14347 
1 1 1    4   10   82 o   38.652   10.102   23.539   9.9242   18.097   12.205   34.159   17.049   34.364   12.983   42.941   15.481 -8.576427 20.20450 
1 1 1    4   10   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   11    0 o  283.471   4.5153  806.021   25.557  788.078   35.447  825.446   36.882  280.192   6.3326  286.750   6.4382 0.000000 0.000000 
1 1 1    4   11    1 o  131.437   2.0391  172.943   5.3594  171.408   7.6253  174.442   7.5341  130.859   2.9135  132.015   2.8535 -1.155563 4.078139 
1 1 1    4   11    2 o  342.583   3.7925  1177.23   25.980  1192.06   37.185  1163.08   36.313  344.684   5.3941  340.482   5.3326 4.201630 7.585024 
1 1 1    4   11    3 o  346.577   3.8365  1205.15   26.591  1214.32   37.889  1196.25   37.328  347.872   5.4458  345.282   5.4055 2.589355 7.673059 
1 1 1    4   11    4 o  258.761   2.9312  670.134   15.156  688.631   22.007  653.446   20.903  262.147   4.1974  255.375   4.0926 6.771835 5.862364 
1 1 1    4   11    5 o  235.347   2.7068  554.827   12.741  551.548   17.951  558.154   18.086  234.647   3.8251  236.048   3.8310 -1.400513 5.413647 
1 1 1    4   11    6 o   21.498   5.8778   2.9871   3.5949   3.3818   5.0342   2.5763   5.1353   21.883   8.3174   21.114   8.3074 0.7692337 11.75552 
1 1 1    4   11    7 f   83.268   1.8926   71.474   2.3823   72.618   2.6301   66.245   5.6221   85.204   1.5434   81.332   3.4562 3.871475 3.785192 
1 1 1    4   11    8 o  238.841   2.3734  569.794   10.632  567.108   12.940  575.376   18.652  238.033   2.7181  239.649   3.8915 -1.616074 4.746779 
1 1 1    4   11    9 o  263.303   2.4373  693.481   11.127  692.666   12.853  695.918   22.232  263.090   2.4428  263.517   4.2183 -0.4269104 4.874507 
1 1 1    4   11   10 o  227.846   2.1352  525.272   8.4630  531.116   9.8224  508.435   16.673  230.395   2.1316  225.296   3.7002 5.098999 4.270307 
1 1 1    4   11   11 o  267.723   2.4681  717.747   11.362  717.675   13.073  717.967   22.967  267.797   2.4409  267.648   4.2905 0.1488953 4.936260 
1 1 1    4   11   12 o  105.076   1.6392  109.346   2.5008  108.836   2.7192  112.143   6.3675  104.314   1.3034  105.839   3.0081 -1.525208 3.278361 
1 1 1    4   11   13 o  421.368   3.7684  1797.04   27.857  1814.03   32.466  1749.61   54.237  425.534   3.8148  417.202   6.5001 8.332001 7.536866 
1 1 1    4   11   14 o  362.908   3.2516  1337.09   20.809  1356.29   24.351  1285.13   40.064  368.028   3.3084  357.789   5.5988 10.23895 6.503235 
1 1 1    4   11   15 o   62.847   2.3631   41.008   2.4029   42.096   2.7161   37.089   5.1549   64.864   2.0937   60.831   4.2371 4.032322 4.726118 
1 1 1    4   11   16 o  193.586   1.9563  374.654   6.6885  374.116   7.8012  376.148   12.995  193.369   2.0172  193.803   3.3526 -0.4334259 3.912688 
1 1 1    4   11   17 o  167.174   1.7393  283.185   4.9353  286.365   5.6611  273.116   10.074  169.191   1.6730  165.158   3.0499 4.033417 3.478620 
1 1 1    4   11   18 o  197.294   1.9409  392.619   6.5411  395.390   7.5168  383.974   13.276  198.794   1.8906  195.794   3.3904 3.000122 3.881892 
1 1 1    4   11   19 o   75.942   2.0505   54.777   2.5269   52.816   2.8158   62.892   5.7271   72.654   1.9378   79.229   3.6143 -6.574425 4.100987 
1 1 1    4   11   20 o   78.816   2.0016   62.353   2.3407   62.430   2.5620   61.962   5.7563   78.997   1.6216   78.636   3.6601 0.3609848 4.003211 
1 1 1    4   11   21 o  361.495   3.2725  1309.03   20.374  1306.97   23.455  1315.35   41.119  361.224   3.2466  361.766   5.6831 -0.5425720 6.545071 
1 1 1    4   11   22 o   86.551   1.8662   70.531   2.3885   68.511   2.5941   81.777   6.1210   82.755   1.5674   90.347   3.3874 -7.592293 3.732485 
1 1 1    4   11   23 o   56.390   2.6361   31.053   2.1739   30.683   2.3638   33.082   5.5350   55.372   2.1345   57.408   4.8207 -2.035969 5.272147 
1 1 1    4   11   24 o   63.586   2.3617   38.382   2.2309   37.396   2.4273   43.744   5.6608   61.132   1.9853   66.039   4.2859 -4.906517 4.723419 
1 1 1    4   11   25 o   75.357   2.0648   56.605   2.3697   56.464   2.6090   57.275   5.6645   75.123   1.7364   75.591   3.7468 -0.4677658 4.129651 
1 1 1    4   11   26 o  140.525   1.7179  197.330   3.9664  197.073   4.4753  198.270   8.5642  140.352   1.5943  140.697   3.0435 -0.3445435 3.435800 
1 1 1    4   11   27 o  201.758   2.0024  409.408   6.9178  411.081   7.9528  404.208   14.023  202.682   1.9619  200.833   3.4912 1.849167 4.004726 
1 1 1    4   11   28 o  137.542   1.7404  183.877   3.8644  180.205   4.3134  198.811   8.6992  134.208   1.6070  140.875   3.0876 -6.666885 3.480724 
1 1 1    4   11   29 o  108.264   1.7795  110.632   3.0666  106.571   3.3942  128.673   7.1537  103.205   1.6444  113.323   3.1564 -10.11752 3.559020 
1 1 1    4   11   30 o  147.998   1.7605  215.696   4.3264  212.899   4.8878  225.819   9.2984  145.869   1.6754  150.127   3.0968 -4.258148 3.520981 
1 1 1    4   11   31 o  239.989   2.3358  580.242   10.081  584.212   11.912  570.227   18.920  241.558   2.4657  238.420   3.9678 3.138138 4.671517 
1 1 1    4   11   32 o  265.488   2.5336  709.111   12.144  712.432   14.380  700.849   22.677  266.722   2.6956  264.254   4.2907 2.468445 5.067232 
1 1 1    4   11   33 o  179.622   1.9246  324.122   6.1397  325.287   7.1936  320.995   11.782  180.283   1.9951  178.962   3.2918 1.320801 3.849202 
1 1 1    4   11   34 o   50.816   3.0480   24.406   2.5863   23.261   2.9073   28.748   5.6625   48.181   3.0171   53.450   5.2970 -5.269051 6.095953 
1 1 1    4   11   35 o   89.458   1.9999   80.674   2.9863   81.088   3.3961   79.265   6.2711   90.012   1.8865   88.904   3.5269 1.107834 3.999727 
1 1 1    4   11   36 o  165.555   1.8606  273.276   5.4624  271.843   6.3804  277.210   10.570  164.806   1.9357  166.304   3.1780 -1.497864 3.721113 
1 1 1    4   11   37 o   74.226   2.2479   52.093   2.8923   49.221   3.3010   61.583   6.0012   70.112   2.3541   78.339   3.8303 -8.227371 4.495838 
1 1 1    4   11   38 o   65.830   2.5435   41.569   2.9883   39.434   3.4684   47.719   5.8867   62.737   2.7643   68.923   4.2705 -6.185780 5.087054 
1 1 1    4   11   39 o   82.399   2.0960   65.802   2.9963   63.664   3.4369   72.575   6.1165   79.744   2.1549   85.054   3.5957 -5.310287 4.191974 
1 1 1    4   11   40 o   49.731   3.1955   23.636   2.7760   22.451   3.1843   27.391   5.6666   47.316   3.3649   52.146   5.4335 -4.829632 6.391006 
1 1 1    4   11   41 o   67.218   2.4378   44.645   2.8766   43.929   3.3326   46.737   5.6970   66.225   2.5161   68.211   4.1761 -1.985611 4.875502 
1 1 1    4   11   42 o   91.283   1.9655   81.082   3.1039   78.800   3.5586   88.339   6.3457   88.721   2.0055   93.845   3.3810 -5.123833 3.931026 
1 1 1    4   11   43 o   41.584   3.6710   16.870   2.7106   16.264   3.1471   18.612   5.3345   40.246   3.9098   42.921   6.2143 -2.674381 7.341952 
1 1 1    4   11   44 o   55.686   2.8713   31.081   3.1978   31.081   3.1978  ?   ?    55.686   2.8713  ?   ?       ?      ? 
1 1 1    4   11   45 o  100.488   1.8106  100.471   3.2454   99.622   3.8011  102.754   6.2341   99.755   1.9052  101.221   3.0795 -1.465439 3.621168 
1 1 1    4   11   46 o   81.896   1.9831   66.419   2.8927   65.454   3.3802   69.057   5.5915   80.846   2.0905   82.947   3.3705 -2.100792 3.966180 
1 1 1    4   11   47 o   76.762   2.0520   58.525   2.8125   57.844   3.2937   60.359   5.4041   75.994   2.1671   77.531   3.4851 -1.536270 4.103927 
1 1 1    4   11   48 o  111.005   1.7393  122.217   3.3488  120.958   3.8603  126.047   6.7320  109.920   1.7559  112.089   3.0030 -2.169029 3.478671 
1 1 1    4   11   49 o  160.142   1.7801  252.744   4.9047  248.702   5.6240  265.585   10.024  157.608   1.7842  162.676   3.0809 -5.068237 3.560209 
1 1 1    4   11   50 f   94.371   1.8105   87.853   3.0137   86.284   3.4991   92.359   5.9312   92.823   1.8848   95.919   3.0918 -3.095833 3.621016 
1 1 1    4   11   51 f   68.267   2.1961   44.369   2.6843   41.616   3.1156   52.301   5.2878   64.427   2.4179   72.106   3.6667 -7.678917 4.392141 
1 1 1    4   11   52 o  101.168   1.7760  101.754   3.1312  100.825   3.6194  104.517   6.2426  100.333   1.8037  102.003   3.0600 -1.669914 3.552026 
1 1 1    4   11   53 o   57.668   2.5242   32.762   2.5826   31.970   3.0047   35.004   5.0528   56.442   2.6618   58.894   4.2898 -2.452023 5.048484 
1 1 1    4   11   54 o  104.677   1.6909  108.522   3.0949  107.092   3.5803  112.747   6.1557  103.405   1.7312  105.950   2.9050 -2.545174 3.381716 
1 1 1    4   11   55 o   37.121   3.8101   13.282   2.5381   12.423   2.9503   15.727   4.9786   35.060   4.2075   39.181   6.3533 -4.121738 7.620225 
1 1 1    4   11   56 o  115.629   1.6732  134.979   3.4320  135.928   4.0224  132.440   6.5805  116.477   1.7267  114.781   2.8665 1.695618 3.346416 
1 1 1    4   11   57 o   66.872   2.2260   43.034   2.6811   40.663   3.1280   49.598   5.2047   63.639   2.4576   70.105   3.7121 -6.465370 4.451908 
1 1 1    4   11   58 o   65.218   2.3484   42.644   2.7326   42.351   3.2034   43.426   5.2364   64.929   2.4668   65.506   3.9969 -0.5765076 4.696814 
1 1 1    4   11   59 o   57.154   2.6841   31.734   2.7646   30.122   3.2302   36.147   5.3455   54.684   2.9535   59.623   4.4828 -4.938972 5.368255 
1 1 1    4   11   60 o  100.652   1.8521  101.663   3.3126  101.334   3.8770  102.553   6.3758  100.494   1.9290  100.810   3.1623 -0.3153000 3.704176 
1 1 1    4   11   61 o   69.634   2.4350   46.474   2.9819   43.845   3.4296   54.619   6.0362   65.990   2.5986   73.277   4.1187 -7.287506 4.869945 
1 1 1    4   11   62 o   98.767   2.0034   98.680   3.4162   98.951   3.9433   97.864   6.8395   99.260   1.9864   98.275   3.4798 0.9843445 4.006809 
1 1 1    4   11   63 o   20.847   5.3047   4.0964   2.9648   5.9236   3.4742  -0.7995   5.6869   23.464   6.9307   18.230   8.0327 5.233997 10.60939 
1 1 1    4   11   64 o   92.098   2.1825   86.273   3.5471   86.808   4.1461   84.811   6.8505   92.887   2.2318   91.308   3.7513 1.579216 4.364983 
1 1 1    4   11   65 o   75.999   2.6288   59.303   3.5015   59.860   4.0827   57.752   6.8092   77.014   2.6506   74.984   4.5404 2.030075 5.257500 
1 1 1    4   11   66 o   44.944   4.2138   20.446   3.4340   19.538   4.0404   22.811   6.5173   43.597   4.6338   46.291   7.0394 -2.694580 8.427677 
1 1 1    4   11   67 o   46.513   4.2406   22.686   3.4699   22.625   4.0496   22.853   6.7301   46.945   4.3131   46.080   7.3027 0.8657875 8.481295 
1 1 1    4   11   68 o   28.916   5.7858   10.235   3.5364   12.029   4.1373   5.3688   6.8138   33.192   6.4629   24.639   9.5985 8.553078 11.57152 
1 1 1    4   11   69 o   80.694   2.6473   64.166   3.8598   61.375   4.5258   71.611   7.3918   77.889   2.9053   83.499   4.4263 -5.610817 5.294586 
1 1 1    4   11   70 o   43.408   4.8579   20.263   3.6967   20.100   4.3818   20.665   6.8850   44.041   4.9747   42.775   8.3456 1.265881 9.715828 
1 1 1    4   11   71 o   31.744   6.1741   10.590   3.7350   8.9811   4.3984   14.750   7.0722   28.223   7.6156   35.265   9.7202 -7.041731 12.34824 
1 1 1    4   11   72 o   44.142   5.0085   22.477   4.0134   25.616   5.1114   17.431   6.4812   49.502   5.1628   38.782   8.5840 10.71916 10.01700 
1 1 1    4   11   73 f   42.593   5.3897   20.107   4.4459   20.474   5.9453   19.642   6.6963   43.668   6.8074   41.518   8.3580 2.149834 10.77950 
1 1 1    4   11   74 o   78.087   3.0474   62.660   4.7425   60.264   6.3978   65.582   7.0656   76.506   4.1812   79.668   4.4344 -3.161896 6.094785 
1 1 1    4   11   75 o   19.732   5.7694  -0.4559   4.1139   6.4530   6.1141  -6.1714   5.5610   25.002   9.2425   14.463   6.9078 10.53884 11.53872 
1 1 1    4   11   76 o   31.593   6.2011   11.761   4.1048   9.5714   5.7523   14.033   5.8594   28.585   9.0181   34.601   8.5140 -6.016026 12.40216 
1 1 1    4   11   77 o   34.558   6.0774   13.822   4.4078   7.9425   6.0137   20.648   6.4793   26.553   9.2310   42.563   7.9074 -16.01007 12.15482 
1 1 1    4   11   78 o   35.851   6.9144   16.358   5.0642   15.473   6.7511   17.497   7.6579   35.000   9.4309   36.702   10.114 -1.701996 13.82875 
1 1 1    4   11   79 o   24.560   7.3560   4.2667   6.2113   1.9505   8.1974   7.3892   9.5180   22.242   9.7241   26.878   11.040 -4.635622 14.71193 
1 1 1    4   11   80 o   33.922   8.9821   17.438   8.3449   19.285   10.764   14.654   13.212   36.006   12.366   31.839   13.031 4.166548 17.96422 
1 1 1    4   11   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    4   12    0 o   81.871   3.2197   67.707   5.2361   65.662   7.3069   69.866   7.5071   80.587   4.5642   83.155   4.5425 0.000000 0.000000 
1 1 1    4   12    1 o   33.563   5.1520   11.793   3.3589   11.173   4.7482   12.414   4.7522   32.652   7.4350   34.474   7.1339 -1.822227 10.30398 
1 1 1    4   12    2 o  202.965   2.4133  412.544   9.7945  418.010   14.011  407.319   13.698  204.279   3.4293  201.652   3.3964 2.626144 4.826526 
1 1 1    4   12    3 o  112.713   2.0404  127.172   4.5990  130.321   6.5516  124.112   6.4574  114.090   2.8712  111.337   2.8999 2.752457 4.080870 
1 1 1    4   12    4 o  464.521   5.1115  2174.30   47.486  2184.29   67.472  2164.50   66.844  465.569   7.2462  463.473   7.2112 2.096375 10.22294 
1 1 1    4   12    5 o  226.323   2.6204  512.898   11.855  524.106   17.104  502.536   16.446  228.697   3.7394  223.949   3.6718 4.747391 5.240740 
1 1 1    4   12    6 o  100.961   2.0625  102.067   4.1645  102.771   5.8710  101.355   5.9082  101.312   2.8975  100.610   2.9362 0.7017822 4.125088 
1 1 1    4   12    7 o  126.891   1.9987  161.185   5.0718  162.826   7.2339  159.598   7.1129  127.526   2.8362  126.256   2.8168 1.269241 3.997361 
1 1 1    4   12    8 o  287.722   3.2216  830.429   18.538  825.544   26.084  835.415   26.351  286.869   4.5462  288.575   4.5657 -1.705902 6.443120 
1 1 1    4   12    9 o  111.067   1.6515  125.433   3.1974  127.554   3.7205  119.440   6.2535  112.916   1.6475  109.219   2.8628 3.696838 3.303041 
1 1 1    4   12   10 o  180.008   1.9188  325.837   6.4415  328.410   7.8240  320.423   11.348  181.154   2.1595  178.862   3.1724 2.292191 3.837614 
1 1 1    4   12   11 o   38.682   3.1616   13.408   1.1029   13.231   1.1304   16.907   5.0254   36.368   1.5542   40.996   6.1292 -4.627598 6.323153 
1 1 1    4   12   12 o  105.837   1.6292  110.917   2.6275  110.276   2.8909  113.961   6.3009  104.996   1.3767  106.678   2.9532 -1.681313 3.258350 
1 1 1    4   12   13 o   72.402   1.9876   52.519   1.7415   52.527   1.8378   52.449   5.4507   72.466   1.2681   72.338   3.7675 0.1282959 3.975188 
1 1 1    4   12   14 o  192.340   1.8906  377.624   6.2621  384.925   7.2472  356.110   12.440  196.140   1.8475  188.541   3.2990 7.599716 3.781103 
1 1 1    4   12   15 o  164.243   1.7239  271.932   4.7204  273.500   5.3660  266.567   9.9259  165.342   1.6227  163.144   3.0421 2.198196 3.447795 
1 1 1    4   12   16 o  189.959   1.8816  363.722   6.0587  365.919   6.9365  356.652   12.443  191.238   1.8136  188.681   3.2973 2.556366 3.763188 
1 1 1    4   12   17 o  118.907   1.7097  139.305   3.5345  137.097   4.0737  146.029   7.1091  117.059   1.7400  120.755   2.9436 -3.695915 3.419444 
1 1 1    4   12   18 o  160.510   1.7331  261.310   4.6252  264.105   5.2587  251.765   9.7196  162.477   1.6183  158.544   3.0653 3.932816 3.466236 
1 1 1    4   12   19 o  107.375   1.6866  114.080   2.7177  113.408   2.9780  117.428   6.6473  106.475   1.3985  108.275   3.0696 -1.800095 3.373161 
1 1 1    4   12   20 o   58.184   2.3556   29.149   1.9161   27.498   2.0450   41.028   5.4847   52.420   1.9506   63.948   4.2884 -11.52730 4.711211 
1 1 1    4   12   21 o  247.461   2.3310  610.050   9.7807  606.913   11.169  620.369   20.259  246.237   2.2678  248.685   4.0731 -2.447922 4.661937 
1 1 1    4   12   22 o  104.294   1.7502  108.319   2.7783  108.004   3.0579  109.807   6.6498  103.903   1.4715  104.685   3.1761 -0.7823944 3.500402 
1 1 1    4   12   23 o  163.107   1.7862  264.047   4.7803  262.320   5.3840  270.478   10.390  161.918   1.6626  164.296   3.1620 -2.378815 3.572472 
1 1 1    4   12   24 o  196.804   1.9743  387.408   6.5412  386.967   7.4534  388.886   13.646  196.643   1.8952  196.964   3.4640 -0.3202362 3.948515 
1 1 1    4   12   25 o   92.193   1.8422   81.346   2.5539   79.503   2.7891   90.913   6.3542   89.143   1.5644   95.243   3.3358 -6.100586 3.684376 
1 1 1    4   12   26 o  231.479   2.2291  530.552   8.6809  525.269   9.8676  548.636   18.258  229.082   2.1537  233.877   3.9034 -4.794388 4.458115 
1 1 1    4   12   27 f  175.316   1.8772  303.453   5.4368  300.155   6.1330  315.555   11.749  173.194   1.7706  177.439   3.3107 -4.244598 3.754376 
1 1 1    4   12   28 o   60.662   2.6588   38.378   2.4067   39.160   2.6517   34.726   5.7328   62.547   2.1198   58.776   4.8768 3.770416 5.317564 
1 1 1    4   12   29 o  148.908   1.7871  217.837   4.3640  214.771   4.9053  229.473   9.5566  146.504   1.6741  151.312   3.1579 -4.807800 3.574220 
1 1 1    4   12   30 o  220.496   2.1586  486.718   8.1276  486.250   9.3202  488.203   16.606  220.398   2.1144  220.595   3.7640 -0.1969757 4.317188 
1 1 1    4   12   31 o   67.078   2.5150   45.694   2.6472   46.051   2.9477   44.207   6.0182   67.824   2.1730   66.332   4.5364 1.492363 5.030024 
1 1 1    4   12   32 o   58.821   2.6682   29.851   2.5757   26.750   2.8488   43.733   6.0285   51.674   2.7565   65.967   4.5693 -14.29311 5.336381 
1 1 1    4   12   33 o  103.259   1.8778  105.073   3.1657  103.832   3.5544  109.834   6.9614  101.860   1.7448  104.659   3.3258 -2.799004 3.755658 
1 1 1    4   12   34 o   88.681   2.0737   77.847   3.0380   77.113   3.4284   80.532   6.5559   87.772   1.9530   89.590   3.6588 -1.817978 4.147445 
1 1 1    4   12   35 o   90.168   2.0834   80.508   3.0760   79.800   3.4601   83.174   6.7171   89.290   1.9376   91.047   3.6888 -1.757103 4.166733 
1 1 1    4   12   36 o  108.632   1.9128  119.396   3.5644  120.523   4.1069  115.953   7.1761  109.735   1.8713  107.530   3.3368 2.204407 3.825672 
1 1 1    4   12   37 o   58.775   2.9590   35.852   2.8801   36.814   3.2844   32.653   5.9912   60.616   2.7092   56.935   5.2614 3.680492 5.918012 
1 1 1    4   12   38 o   57.319   2.9176   32.621   2.8262   32.293   3.2191   33.725   5.9029   56.765   2.8354   57.872   5.0999 -1.106388 5.835153 
1 1 1    4   12   39 o  238.406   2.3403  573.622   10.114  578.617   12.021  561.517   18.712  240.344   2.5007  236.469   3.9566 3.874924 4.680616 
1 1 1    4   12   40 o   41.861   3.7615   15.974   2.7731   14.339   3.1672   21.344   5.7405   37.773   4.1923   45.949   6.2467 -8.175198 7.523088 
1 1 1    4   12   41 o  116.784   1.8459  129.531   3.8020  122.229   4.3780  151.932   7.6681  110.490   1.9812  123.077   3.1152 -12.58697 3.691796 
1 1 1    4   12   42 o  130.286   1.8650  171.257   4.5188  173.242   5.4808  167.043   7.9851  131.528   2.0835  129.043   3.0939 2.484940 3.730073 
1 1 1    4   12   43 o  153.728   1.8077  234.117   4.8238  231.403   5.5611  242.363   9.6944  152.033   1.8289  155.424   3.1187 -3.390549 3.615412 
1 1 1    4   12   44 f  141.608   1.7694  199.139   4.3576  197.286   5.0314  204.701   8.7171  140.379   1.7921  142.838   3.0514 -2.459137 3.538743 
1 1 1    4   12   45 o  158.637   1.7985  248.371   4.9062  244.734   5.6259  259.919   10.025  156.346   1.7992  160.929   3.1148 -4.583786 3.597073 
1 1 1    4   12   46 o   88.552   1.9303   76.576   3.0208   74.341   3.5021   83.073   5.9703   86.151   2.0325   90.952   3.2821 -4.800804 3.860517 
1 1 1    4   12   47 o   64.948   2.4592   43.724   2.7986   45.269   3.2829   39.617   5.3534   67.197   2.4427   62.700   4.2690 4.497265 4.918494 
1 1 1    4   12   48 o  175.760   1.8518  311.570   5.7401  313.476   6.7036  306.331   11.113  176.905   1.8947  174.614   3.1822 2.291824 3.703510 
1 1 1    4   12   49 o  103.733   1.7568  104.129   3.1772  100.403   3.6512  115.749   6.4483  100.119   1.8234  107.347   3.0035 -7.228172 3.513669 
1 1 1    4   12   50 o   78.223   2.0572   60.389   2.8632   59.168   3.3394   63.778   5.5631   76.830   2.1733   79.617   3.4936 -2.787560 4.114432 
1 1 1    4   12   51 o  214.852   2.1074  460.816   7.7935  457.923   8.9603  469.806   15.794  213.736   2.0961  215.967   3.6567 -2.231049 4.214852 
1 1 1    4   12   52 o   25.054   5.1532   6.9384   2.6461   7.8207   3.0802   4.4533   5.1695   27.170   5.8362   22.937   8.4948 4.232939 10.30645 
1 1 1    4   12   53 o   55.188   2.7343   31.990   2.6386   33.467   3.1027   28.133   5.0158   57.717   2.6878   52.659   4.7625 5.057899 5.468645 
1 1 1    4   12   54 o   70.197   2.2390   51.703   2.7630   54.288   3.2612   45.129   5.2011   73.558   2.2168   66.836   3.8909 6.721748 4.478079 
1 1 1    4   12   55 o   48.279   3.1187   21.125   2.7949   17.353   3.2879   30.947   5.3062   41.410   3.9700   55.147   4.8109 -13.73734 6.237441 
1 1 1    4   12   56 o  126.628   1.7092  163.887   3.8162  167.118   4.4728  155.240   7.3171  129.111   1.7321  124.144   2.9470 4.967972 3.418367 
1 1 1    4   12   57 o   35.654   4.4634   11.887   2.9263   9.4680   3.4636   17.922   5.4703   29.786   6.0247   41.522   6.5873 -11.73518 8.926880 
1 1 1    4   12   58 o   89.639   2.0077   81.418   3.0547   81.796   3.4996   80.207   6.2599   90.271   1.9384   89.006   3.5166 1.264435 4.015430 
1 1 1    4   12   59 o   35.662   4.6048   12.772   2.7407   12.095   3.1168   15.082   5.7558   34.394   4.5309   36.929   8.0179 -2.534672 9.209548 
1 1 1    4   12   60 o   88.384   2.1018   79.017   3.1734   79.127   3.6437   78.671   6.4579   88.741   2.0530   88.026   3.6682 0.7149658 4.203587 
1 1 1    4   12   61 o   27.486   5.4340   8.8025   2.9697   9.7661   3.4240   5.8767   5.9662   30.167   5.8851   24.806   9.1366 5.360910 10.86798 
1 1 1    4   12   62 o   59.347   3.0632   36.262   3.1295   36.443   3.6131   35.718   6.2621   60.013   3.0102   58.680   5.3358 1.332859 6.126364 
1 1 1    4   12   63 o   28.242   5.8937   8.5731   3.2179   8.3813   3.6870   9.1863   6.5925   27.626   6.7265   28.858   9.6798 -1.232182 11.78746 
1 1 1    4   12   64 o   72.610   2.7914   52.967   3.5216   52.071   4.0613   55.683   7.0702   71.765   2.8296   73.456   4.8125 -1.691544 5.582732 
1 1 1    4   12   65 o   38.229   5.4280   15.410   3.6034   14.598   4.1637   17.834   7.1922   37.355   5.5733   39.103   9.3162 -1.748344 10.85603 
1 1 1    4   12   66 o   45.661   4.4749   19.835   3.6772   17.311   4.2457   27.411   7.3562   40.832   5.1990   50.490   7.2849 -9.658054 8.949827 
1 1 1    4   12   67 f  134.482   2.1135  183.038   5.0116  182.942   5.8456  183.304   9.7357  134.811   2.1681  134.152   3.6286 0.6582947 4.226965 
1 1 1    4   12   68 o   30.065   5.9949   6.5710   3.8384   1.8219   4.4554   20.243   7.5595   18.444   7.5608   41.686   9.3054 -23.24210 11.98989 
1 1 1    4   12   69 o   36.735   5.8526   15.258   3.8850   15.314   4.5498   15.108   7.4645   38.049   5.9788   35.420   10.063 2.629795 11.70527 
1 1 1    4   12   70 o   37.032   5.7970   15.103   3.8378   14.293   4.5091   17.234   7.3107   36.097   6.4812   37.968   9.6133 -1.870705 11.59400 
1 1 1    4   12   71 o   21.324   5.5836   3.6884   3.6193   7.2394   4.4428  -3.3170   6.2403   25.484   7.9029   17.165   7.8897 8.318691 11.16710 
1 1 1    4   12   72 o   28.765   6.2421   8.6537   4.0246   5.0747   5.1352   14.352   6.4797   22.762   8.4593   34.768   9.1813 -12.00613 12.48421 
1 1 1    4   12   73 o   26.201   6.5294   7.0752   4.3138   4.4343   5.7182   10.564   6.5719   22.499   8.7872   29.904   9.6601 -7.405371 13.05883 
1 1 1    4   12   74 o   48.010   4.5729   24.829   4.3702   24.957   5.9192   24.676   6.4795   48.322   6.1247   47.697   6.7923 0.6250420 9.145857 
1 1 1    4   12   75 o   57.274   3.8217   34.143   4.3301   38.536   6.7570   31.082   5.6405   60.229   5.6094   54.319   5.1919 5.909431 7.643412 
1 1 1    4   12   76 o   35.725   6.8529   16.670   5.3593   10.067   7.7777   22.641   7.3953   28.375   10.434   43.076   8.8874 -14.70112 13.70581 
1 1 1    4   12   77 f   37.306   7.1421   17.893   5.4648   17.082   7.8098   18.672   7.6495   36.292   10.288   38.320   9.9099 -2.027367 14.28425 
1 1 1    4   12   78 f   26.843   7.9519   7.4406   7.2560   4.3348   10.163   10.670   10.363   24.738   10.821   28.948   11.655 -4.210238 15.90372 
1 1 1    4   13    0 o   13.664   6.4587  -1.6893   4.6608  -1.5228   6.8131  -1.8357   6.3900   14.012   9.3423   13.316   8.9208 0.000000 0.000000 
1 1 1    4   13    1 o  141.350   1.9794  199.806   5.5918  207.372   8.0977  192.909   7.7311  143.903   2.8136  138.796   2.7850 5.106934 3.958884 
1 1 1    4   13    2 o  100.701   2.0039  101.600   4.0333  103.104   5.6287  100.011   5.7825  101.471   2.7735   99.932   2.8932 1.539597 4.007880 
1 1 1    4   13    3 o  100.014   2.0281  100.169   4.0566   99.531   5.7070  100.821   5.7671   99.693   2.8623  100.336   2.8739 -0.6431503 4.056126 
1 1 1    4   13    4 o   59.703   2.8027   35.755   3.3452   35.282   4.7798   36.210   4.6833   59.312   4.0293   60.093   3.8967 -0.7806511 5.605347 
1 1 1    4   13    5 o   90.684   2.0969   82.353   3.8018   79.381   5.3410   85.406   5.4128   89.024   2.9998   92.344   2.9308 -3.319916 4.193835 
1 1 1    4   13    6 o   66.594   2.6075   44.463   3.4721   43.319   4.9050   45.611   4.9157   65.734   3.7310   67.454   3.6437 -1.720764 5.215075 
1 1 1    4   13    7 o  112.549   1.9709  126.669   4.4321  134.763   6.3942  119.185   6.1488  116.006   2.7560  109.092   2.8182 6.914040 3.941788 
1 1 1    4   13    8 o  245.074   2.7919  602.375   13.684  603.528   19.379  601.228   19.327  245.308   3.9499  244.841   3.9469 0.4673615 5.583829 
1 1 1    4   13    9 o  173.901   2.1696  302.960   7.5456  302.983   10.634  302.936   10.709  173.908   3.0573  173.893   3.0791 0.1568604E-01 4.339116 
1 1 1    4   13   10 o   84.592   2.1960   71.665   3.7145   69.990   5.1973   73.415   5.3109   83.581   3.1091   85.602   3.1021 -2.020767 4.391985 
1 1 1    4   13   11 o  162.570   1.7944  267.861   5.4788  274.355   6.7274  255.070   9.4414  165.569   2.0316  159.570   2.9584 5.998199 3.588792 
1 1 1    4   13   12 o  170.650   1.8309  295.909   5.9001  305.266   7.2984  278.259   10.023  174.642   2.0895  166.659   3.0072 7.982727 3.661856 
1 1 1    4   13   13 o  114.594   1.5698  132.562   2.6771  133.121   2.9346  129.788   6.5346  115.359   1.2720  113.830   2.8704 1.529320 3.139556 
1 1 1    4   13   14 o   61.896   2.0655   35.838   1.4746   35.302   1.5418   41.586   5.0505   59.406   1.2977   64.387   3.9220 -4.981651 4.131073 
1 1 1    4   13   15 o   49.940   2.5124   22.725   1.4433   22.258   1.5069   27.912   5.0225   47.167   1.5974   52.713   4.7641 -5.545666 5.024742 
1 1 1    4   13   16 o   39.146   3.3465   15.476   1.5072   15.495   1.5816   15.290   4.9726   39.347   2.0098   38.945   6.3841 0.4023590 6.692972 
1 1 1    4   13   17 o   52.640   2.6111   28.938   1.6262   29.228   1.7159   26.375   5.0977   54.050   1.5873   51.231   4.9752 2.818859 5.222266 
1 1 1    4   13   18 o  102.387   1.6629  100.354   2.5816   98.033   2.8251  112.105   6.3558   98.991   1.4269  105.784   3.0041 -6.792519 3.325819 
1 1 1    4   13   19 o  149.850   1.6853  225.495   4.1030  225.985   4.6144  223.647   8.9664  150.291   1.5352  149.408   3.0006 0.8828583 3.370553 
1 1 1    4   13   20 o  164.732   1.7561  273.145   4.8001  274.274   5.4442  269.201   10.173  165.563   1.6441  163.902   3.1035 1.661758 3.512124 
1 1 1    4   13   21 o   60.672   2.4579   38.823   1.9602   39.490   2.1031   34.416   5.4100   62.821   1.6739   58.524   4.6220 4.296989 4.915808 
1 1 1    4   13   22 o  130.085   1.6780  165.974   3.4060  163.954   3.7671  175.022   7.9722  128.013   1.4714  132.158   3.0162 -4.145340 3.355911 
1 1 1    4   13   23 o  118.496   1.7108  142.949   3.1836  144.432   3.5478  136.818   7.2133  120.150   1.4764  116.842   3.0868 3.307930 3.421697 
1 1 1    4   13   24 o  181.986   1.8922  329.360   5.7395  327.459   6.5053  336.036   12.193  180.891   1.7981  183.080   3.3300 -2.188690 3.784446 
1 1 1    4   13   25 o  150.697   1.8180  224.549   4.6550  222.006   5.3123  232.960   9.6614  148.943   1.7833  152.451   3.1687 -3.507614 3.636035 
1 1 1    4   13   26 o   71.302   2.2470   47.220   2.3016   45.708   2.4816   56.516   6.1546   67.580   1.8361   75.024   4.1017 -7.444176 4.493908 
1 1 1    4   13   27 o   81.660   2.0852   61.791   2.6071   59.239   2.8499   74.886   6.4559   76.934   1.8521   86.386   3.7366 -9.452431 4.170470 
1 1 1    4   13   28 o   50.495   3.1423   24.653   2.3809   24.176   2.6011   27.117   5.9122   49.126   2.6474   51.865   5.6997 -2.738609 6.284508 
1 1 1    4   13   29 o  304.502   2.8284  919.856   14.582  910.322   16.621  951.716   30.385  301.432   2.7570  307.571   4.9395 -6.139313 5.656825 
1 1 1    4   13   30 o   54.339   2.8873   26.168   2.5698   23.927   2.8476   36.001   5.9642   48.863   2.9139   59.815   4.9855 -10.95225 5.774624 
1 1 1    4   13   31 o   84.234   2.0935   69.141   2.7390   68.022   3.0225   74.283   6.4771   82.439   1.8332   86.029   3.7645 -3.589890 4.187091 
1 1 1    4   13   32 o  156.264   1.8442  242.313   4.7949  240.482   5.4285  248.813   10.227  155.011   1.7510  157.516   3.2463 -2.504929 3.688472 
1 1 1    4   13   33 o  165.684   1.9071  275.270   5.5452  275.512   6.4491  274.582   10.861  165.902   1.9437  165.467   3.2818 0.4350739 3.814169 
1 1 1    4   13   34 o   73.176   2.3331   50.859   2.8429   48.737   3.1952   58.919   6.2275   69.763   2.2901   76.589   4.0655 -6.826302 4.666119 
1 1 1    4   13   35 o  102.427   1.9707  100.961   3.6529   95.761   4.2773  114.975   7.0215   97.791   2.1870  107.064   3.2791 -9.272423 3.941493 
1 1 1    4   13   36 o   71.388   2.4212   49.771   2.9177   48.630   3.3115   53.730   6.1687   69.675   2.3764   73.102   4.2193 -3.427155 4.842455 
1 1 1    4   13   37 o  252.491   2.4584  639.595   11.134  639.068   13.111  640.958   21.084  252.522   2.5960  252.459   4.1757 0.6298828E-01 4.916829 
1 1 1    4   13   38 o  156.879   1.8536  245.436   4.9968  244.259   5.7416  249.110   10.145  156.199   1.8379  157.558   3.2195 -1.358688 3.707136 
1 1 1    4   13   39 o   47.958   3.2864   20.823   2.7927   18.470   3.1960   28.423   5.7432   42.873   3.7273   53.043   5.4138 -10.16971 6.572801 
1 1 1    4   13   40 o   37.885   4.5679   16.905   2.7640   18.889   3.2074   11.180   5.4484   43.354   3.6991   32.417   8.3535 10.93674 9.135895 
1 1 1    4   13   41 f   96.321   1.9542   92.317   3.3497   91.460   3.9171   94.649   6.4615   95.558   2.0496   97.083   3.3278 -1.525146 3.908353 
1 1 1    4   13   42 o   28.562   5.1406   7.8067   2.6845   6.7386   3.1248   10.816   5.2447   25.266   6.2179   31.859   8.1878 -6.593370 10.28114 
1 1 1    4   13   43 o   69.933   2.3118   46.402   2.9129   43.186   3.3901   55.475   5.6943   65.621   2.5831   74.246   3.8348 -8.624489 4.623623 
1 1 1    4   13   44 o  118.643   1.7710  139.700   3.6832  138.140   4.2685  144.247   7.2871  117.442   1.8173  119.844   3.0403 -2.401558 3.542008 
1 1 1    4   13   45 o   55.510   2.8018   31.814   2.7316   32.702   3.2024   29.442   5.2336   57.074   2.8055   53.946   4.8508 3.128101 5.603671 
1 1 1    4   13   46 o   42.668   3.4934   17.598   2.7103   16.527   3.1797   20.442   5.1828   40.497   3.9259   44.838   5.7794 -4.341312 6.986739 
1 1 1    4   13   47 o   32.004   4.6351   9.4851   2.6231   7.7440   3.0473   14.465   5.1537   27.078   5.7951   36.930   7.2357 -9.851490 9.270272 
1 1 1    4   13   48 o  127.508   1.7382  163.267   3.9059  163.361   4.5533  163.005   7.6000  127.689   1.7829  127.327   2.9844 0.3616943 3.476443 
1 1 1    4   13   49 o   69.037   2.2836   47.995   2.7773   48.013   3.2374   47.944   5.4048   69.171   2.3402   68.903   3.9220 0.2673721 4.567136 
1 1 1    4   13   50 o   60.701   2.5548   37.204   2.7041   37.249   3.1358   37.075   5.3408   60.899   2.5745   60.504   4.4136 0.3956642 5.109630 
1 1 1    4   13   51 o   51.860   2.9645   27.919   2.7065   28.737   3.1794   25.768   5.1577   53.435   2.9750   50.285   5.1285 3.150166 5.928935 
1 1 1    4   13   52 o   48.045   3.0527   21.149   2.6514   18.496   3.0684   28.970   5.2679   42.786   3.5857   53.303   4.9414 -10.51748 6.105330 
1 1 1    4   13   53 o   30.125   4.9754   8.9436   2.6772   7.8719   3.1103   12.008   5.2595   27.145   5.8943   33.106   8.0173 -5.960621 9.950871 
1 1 1    4   13   54 o  100.649   1.9059  100.059   3.2883   98.283   3.7633  105.794   6.7613   98.968   1.9013  102.329   3.3037 -3.360535 3.811731 
1 1 1    4   13   55 o   51.284   3.1547   27.513   2.7836   28.212   3.2298   25.495   5.4883   52.858   3.0552   49.710   5.5204 3.148605 6.309406 
1 1 1    4   13   56 o   25.854   5.3835   5.3779   2.7845   3.1008   3.2108   12.286   5.5924   18.555   6.7154   33.153   8.4162 -14.59781 10.76703 
1 1 1    4   13   57 o   41.326   4.0035   15.186   2.9290   12.687   3.3345   23.624   6.1278   35.168   4.7408   47.483   6.4526 -12.31469 8.006989 
1 1 1    4   13   58 o   51.339   3.4222   26.910   2.9885   26.727   3.4214   27.498   6.1377   51.351   3.3314   51.327   5.9790 0.2377319E-01 6.844460 
1 1 1    4   13   59 o   45.261   3.9347   19.767   3.0620   18.394   3.4771   24.509   6.4626   42.423   4.0981   48.099   6.7181 -5.676029 7.869371 
1 1 1    4   13   60 o   45.505   4.4932   23.883   3.1738   25.502   3.6381   18.726   6.4926   50.073   3.6328   40.937   8.2193 9.135818 8.986321 
1 1 1    4   13   61 o   16.190   5.1167  -0.7756   3.1733   1.0422   3.5733  -7.5576   6.9020   16.218   6.7241   16.163   7.7143 0.5410004E-01 10.23348 
1 1 1    4   13   62 o   33.659   5.6907   12.885   3.4082   13.216   3.8930   11.798   7.0524   35.571   5.4723   31.747   9.9794 3.823769 11.38136 
1 1 1    4   13   63 o   30.475   6.1319   10.770   3.5990   11.271   4.0874   9.0389   7.5926   32.082   6.5964   28.867   10.339 3.214827 12.26370 
1 1 1    4   13   64 o   45.364   4.9717   22.462   3.6743   22.661   4.2151   21.831   7.4978   46.947   4.4892   43.781   8.8724 3.165699 9.943435 
1 1 1    4   13   65 o   76.922   3.2480   61.921   4.5154   63.193   5.3835   58.903   8.2925   78.804   3.4158   75.040   5.5254 3.763702 6.495956 
1 1 1    4   13   66 o   29.925   6.4855   10.127   4.0010   9.9133   4.7364   10.660   7.4759   29.528   7.8736   30.322   10.308 -0.7933960 12.97104 
1 1 1    4   13   67 o   21.438   6.3425   2.5057   4.1864   2.3095   4.9301   3.0130   7.9266   19.488   7.9652   23.387   9.8723 -3.898737 12.68495 
1 1 1    4   13   68 o   39.927   5.9755   18.190   4.3068   18.456   5.1109   17.537   7.9989   41.745   6.1216   38.109   10.264 3.636486 11.95105 
1 1 1    4   13   69 o   72.665   3.2613   54.283   4.1790   53.791   4.8712   55.656   8.1332   72.647   3.3526   72.683   5.5950 -0.3540802E-01 6.522624 
1 1 1    4   13   70 o   14.894   5.0636  -6.0125   3.9572  -4.7596   4.6276  -9.4216   7.6333   13.497   6.3912   16.292   7.8558 -2.795288 10.12721 
1 1 1    4   13   71 o   83.418   2.6866   70.888   4.4141   68.422   5.7216   74.514   6.9377   81.804   3.4971   85.031   4.0795 -3.227814 5.373290 
1 1 1    4   13   72 o   69.244   3.1304   49.628   4.2566   49.467   5.5224   49.865   6.6814   69.334   3.9824   69.154   4.8308 0.1799545 6.260722 
1 1 1    4   13   73 o   25.269   6.6395   6.4398   4.7384   2.1259   6.5200   11.269   6.8982   20.672   8.8481   29.866   9.9017 -9.193317 13.27904 
1 1 1    4   13   74 o   31.005   7.1976   12.270   5.1441   12.126   7.6976   12.387   6.9150   30.751   10.460   31.259   9.8902 -0.5077267 14.39520 
1 1 1    4   13   75 o  106.857   2.9561  119.265   6.3122  118.124   9.0886  120.327   8.7734  106.259   4.2767  107.456   4.0823 -1.197037 5.912295 
1 1 1    4   13   76 o   38.392   12.401   21.867   10.830   21.867   10.830  ?   ?    38.392   12.401  ?   ?       ?      ? 
1 1 1    4   14    0 f  211.246   3.5034  448.126   14.779  450.626   21.180  445.754   20.633  211.811   5.0059  210.680   4.9026 0.000000 0.000000 
1 1 1    4   14    1 f  143.679   1.9933  206.751   5.7272  210.325   8.1726  203.301   8.0283  144.899   2.8201  142.459   2.8177 2.439575 3.986558 
1 1 1    4   14    2 o   39.400   4.3063   15.944   3.2854   13.586   4.6296   18.335   4.6631   36.120   6.6583   42.679   5.4630 -6.558514 8.612634 
1 1 1    4   14    3 o  101.321   1.9930  102.841   4.0380  102.830   5.6595  102.852   5.7632  101.317   2.7929  101.325   2.8439 -0.7492065E-02 3.986026 
1 1 1    4   14    4 o  128.217   1.9542  164.662   5.0110  163.568   7.0353  165.788   7.1389  127.785   2.7528  128.648   2.7746 -0.8627014 3.908484 
1 1 1    4   14    5 o   65.134   3.7088   42.555   4.8314   42.555   4.8314  ?   ?    65.134   3.7088  ?   ?       ?      ? 
1 1 1    4   14    6 o  207.396   2.4422  431.292   10.130  430.850   14.317  431.736   14.335  207.289   3.4535  207.502   3.4541 -0.2128143 4.884389 
1 1 1    4   14    7 o  116.429   1.9626  135.692   4.5683  140.875   6.5581  130.807   6.3672  118.588   2.7651  114.270   2.7860 4.317871 3.925253 
1 1 1    4   14    8 o  202.331   2.4031  410.457   9.7246  411.691   13.780  409.234   13.725  202.633   3.4003  202.029   3.3969 0.6050262 4.806294 
1 1 1    4   14    9 o  108.021   2.0065  116.825   4.3318  114.969   5.9973  118.850   6.2636  107.128   2.7991  108.915   2.8755 -1.787277 4.012912 
1 1 1    4   14   10 o  137.672   2.0033  189.826   5.5150  186.456   7.7170  193.343   7.8843  136.424   2.8283  138.920   2.8377 -2.495972 4.006515 
1 1 1    4   14   11 o   70.969   2.6365   50.518   3.7401   50.268   5.1984   50.787   5.3853   70.791   3.6717   71.148   3.7845 -0.3574982 5.272948 
1 1 1    4   14   12 o   73.845   2.5157   54.824   3.7059   57.364   5.1420   52.078   5.3458   75.639   3.3991   72.052   3.7097 3.587334 5.031472 
1 1 1    4   14   13 o  200.844   2.0697  406.747   7.8345  411.997   9.6234  396.429   13.491  202.846   2.3721  198.842   3.3924 4.003616 4.139477 
1 1 1    4   14   14 o   86.480   1.8740   77.963   2.5240   79.899   2.8168   70.077   5.6857   89.360   1.5761   83.600   3.4005 5.760300 3.748027 
1 1 1    4   14   15 o   86.151   1.7764   74.511   1.9224   74.563   2.0393   74.097   5.7610   86.336   1.1810   85.966   3.3508 0.3697128 3.552804 
1 1 1    4   14   16 o   67.737   2.1831   45.951   1.6162   45.944   1.6862   46.031   5.6670   67.770   1.2441   67.704   4.1852 0.6607819E-01 4.366155 
1 1 1    4   14   17 o  126.736   1.6524  162.737   3.1968  163.798   3.5298  157.896   7.5393  127.954   1.3793  125.517   3.0033 2.436394 3.304899 
1 1 1    4   14   18 o   75.102   2.0503   55.033   1.8730   54.655   1.9746   58.422   5.9156   73.913   1.3358   76.291   3.8770 -2.378593 4.100643 
1 1 1    4   14   19 o   97.441   1.7962   96.285   2.4364   96.759   2.6323   93.454   6.4367   98.344   1.3383   96.537   3.3338 1.806717 3.592397 
1 1 1    4   14   20 o   93.850   1.7799   85.577   2.3338   84.561   2.5129   91.953   6.2955   91.936   1.3667   95.764   3.2870 -3.828079 3.559764 
1 1 1    4   14   21 o  144.447   1.6968  210.066   3.9829  210.874   4.4816  207.028   8.6875  145.172   1.5436  143.722   3.0223 1.450043 3.393686 
1 1 1    4   14   22 o   93.013   1.8596   82.847   2.4366   81.360   2.6243   92.140   6.5614   90.176   1.4551   95.849   3.4228 -5.673386 3.719226 
1 1 1    4   14   23 o  188.482   1.9260  356.366   6.0817  356.730   6.9194  355.130   12.751  188.792   1.8325  188.172   3.3882 0.6193542 3.852034 
1 1 1    4   14   24 o   75.365   2.2025   56.689   2.2806   56.593   2.4537   57.298   6.1808   75.202   1.6314   75.529   4.0917 -0.3267593 4.404968 
1 1 1    4   14   25 o  116.993   1.7735  137.091   3.2260  137.084   3.5748  137.124   7.4877  117.046   1.5271  116.939   3.2015 0.1067123 3.547060 
1 1 1    4   14   26 f   73.081   2.2993   54.476   2.4209   54.892   2.6363   52.240   6.1147   74.058   1.7799   72.104   4.2402 1.953796 4.598604 
1 1 1    4   14   27 o   80.225   2.1088   62.484   2.5550   61.456   2.7975   67.651   6.2736   78.361   1.7850   82.090   3.8212 -3.729309 4.217548 
1 1 1    4   14   28 o   50.501   3.0463   24.451   2.2282   23.944   2.4129   27.386   5.8056   48.891   2.4677   52.110   5.5706 -3.218323 6.092684 
1 1 1    4   14   29 o  137.335   1.7607  186.969   3.9457  185.545   4.4338  192.389   8.6497  136.162   1.6281  138.508   3.1225 -2.345734 3.521441 
1 1 1    4   14   30 o   75.199   2.1909   55.430   2.5682   54.683   2.8391   58.792   6.0250   73.906   1.9207   76.492   3.9383 -2.586304 4.381735 
1 1 1    4   14   31 o   47.533   3.2479   22.462   2.3999   22.295   2.6551   23.209   5.6094   47.157   2.8152   47.910   5.8541 -0.7527962 6.495816 
1 1 1    4   14   32 o  139.872   1.7557  193.763   4.1355  191.850   4.7029  200.288   8.6853  138.443   1.6985  141.300   3.0734 -2.857010 3.511464 
1 1 1    4   14   33 f  183.420   1.9200  336.854   6.0546  336.444   6.9649  338.123   12.250  183.310   1.8998  183.529   3.3372 -0.2190399 3.840061 
1 1 1    4   14   34 o  160.024   1.8229  257.369   5.0268  258.039   5.7945  255.331   10.106  160.542   1.8047  159.505   3.1678 1.037506 3.645790 
1 1 1    4   14   35 o  102.210   1.8517  105.491   3.2431  106.214   3.7325  103.262   6.5518  102.998   1.8119  101.422   3.2299 1.575546 3.703460 
1 1 1    4   14   36 o   44.561   3.2941   17.023   2.5825   14.214   2.9287   26.843   5.4757   37.592   3.8954   51.530   5.3132 -13.93811 6.588160 
1 1 1    4   14   37 o  140.990   1.7752  200.717   4.3873  202.284   5.1087  196.314   8.5638  142.133   1.7972  139.846   3.0619 2.287628 3.550316 
1 1 1    4   14   38 o  178.249   1.9745  313.462   6.2651  307.288   7.3100  330.546   12.160  175.131   2.0870  181.367   3.3524 -6.236191 3.948953 
1 1 1    4   14   39 o  178.871   1.9167  320.214   5.9859  319.342   6.9371  322.756   11.844  178.544   1.9427  179.198   3.3046 -0.6536102 3.833344 
1 1 1    4   14   40 o  195.276   2.0208  385.895   7.1721  390.245   8.5465  375.538   13.188  197.318   2.1657  193.234   3.4124 4.084335 4.041604 
1 1 1    4   14   41 o   56.910   2.6465   31.345   2.6629   29.993   3.0794   35.355   5.3023   54.657   2.8170   59.163   4.4811 -4.505852 5.293051 
1 1 1    4   14   42 o   81.075   2.0191   64.007   2.9233   61.703   3.4052   70.463   5.7005   78.456   2.1701   83.693   3.4056 -5.236481 4.038278 
1 1 1    4   14   43 o  186.073   1.9669  349.715   6.6126  352.358   7.8405  343.203   12.307  187.477   2.0911  184.669   3.3321 2.807266 3.933885 
1 1 1    4   14   44 o  113.664   1.7375  127.591   3.4924  125.267   4.0607  134.196   6.8451  111.806   1.8159  115.522   2.9627 -3.716148 3.474922 
1 1 1    4   14   45 o  123.674   1.7583  153.680   3.9392  153.846   4.6711  153.271   7.3296  123.894   1.8851  123.454   2.9685 0.4392090 3.516510 
1 1 1    4   14   46 o   60.039   2.5260   35.380   2.7318   34.173   3.2014   38.612   5.2390   58.311   2.7451   61.767   4.2410 -3.456032 5.051904 
1 1 1    4   14   47 o   51.388   2.9209   26.781   2.6872   26.832   3.1645   26.648   5.0880   51.621   3.0651   51.155   4.9731 0.4653435 5.841819 
1 1 1    4   14   48 o   26.122   5.2368   7.1508   2.6718   7.0097   3.1556   7.5079   5.0210   25.579   6.2198   26.664   8.4268 -1.085585 10.47361 
1 1 1    4   14   49 o   82.941   2.0437   69.052   2.9534   68.801   3.4190   69.792   5.8623   82.792   2.0648   83.091   3.5276 -0.2988663 4.087494 
1 1 1    4   14   50 o   82.341   2.0766   67.789   2.9835   67.206   3.4524   69.509   5.9292   81.808   2.1101   82.874   3.5772 -1.066109 4.153204 
1 1 1    4   14   51 o   76.528   2.1907   59.998   2.9324   60.947   3.4195   57.360   5.7012   77.875   2.1955   75.181   3.7916 2.693832 4.381361 
1 1 1    4   14   52 o   83.571   2.0795   68.060   3.0129   65.728   3.4548   75.469   6.1574   80.871   2.1360   86.272   3.5686 -5.401352 4.159028 
1 1 1    4   14   53 o   54.442   3.0390   30.052   2.8075   29.865   3.2097   30.659   5.7920   54.381   2.9511   54.503   5.3134 -0.1226578 6.077962 
1 1 1    4   14   54 o   42.022   3.8999   17.317   2.8551   16.360   3.2718   20.371   5.8465   40.052   4.0844   43.992   6.6449 -3.940525 7.799825 
1 1 1    4   14   55 o  104.728   2.0306  111.288   3.6053  111.688   4.1278  110.001   7.4033  105.422   1.9578  104.034   3.5581 1.388168 4.061156 
1 1 1    4   14   56 o   70.892   2.6726   49.826   3.1827   48.702   3.6081   53.767   6.7562   69.481   2.5965   72.302   4.6722 -2.820747 5.345212 
1 1 1    4   14   57 o   90.178   2.3512   82.469   3.4962   82.441   3.9544   82.569   7.4824   90.512   2.1845   89.844   4.1641 0.6682510 4.702339 
1 1 1    4   14   58 o   48.011   4.8540   28.688   3.3046   31.271   3.7184   18.983   7.2086   55.472   3.3516   40.551   9.1112 14.92068 9.708097 
1 1 1    4   14   59 o   31.207   5.7025   11.670   3.3294   12.657   3.7543   8.0340   7.2045   34.835   5.3887   27.579   10.052 7.256086 11.40492 
1 1 1    4   14   60 o   37.344   5.7077   15.535   3.4754   15.612   3.8910   15.230   7.7293   38.840   5.0090   35.848   10.258 2.991539 11.41537 
1 1 1    4   14   61 o   46.324   5.2378   23.544   3.7363   23.640   4.1900   23.172   8.2558   47.972   4.3671   44.676   9.5220 3.296886 10.47565 
1 1 1    4   14   62 o   21.227   6.2533   0.6016   3.7189  -1.1658   4.1801   7.3119   8.1450   15.141   6.7569   27.312   10.524 -12.17100 12.50653 
1 1 1    4   14   63 f   49.245   5.0695   26.766   3.8697   26.981   4.3610   25.971   8.3920   51.200   4.2588   47.290   9.2012 3.910088 10.13904 
1 1 1    4   14   64 o   22.903   6.5425   3.9275   4.3116   3.6351   5.1279   4.6328   7.9648   21.124   8.3046   24.681   10.112 -3.556543 13.08501 
1 1 1    4   14   65 o   20.867   6.0932   2.7888   3.8741   4.1524   4.3851  -2.0597   8.2687   21.088   7.8210   20.647   9.3456 0.4409256 12.18644 
1 1 1    4   14   66 o   26.070   6.5641   7.1683   3.9244   7.1529   4.4991   7.2175   8.0246   25.263   7.9761   26.877   10.428 -1.614201 13.12823 
1 1 1    4   14   67 o   38.083   6.0869   15.549   3.9990   14.538   4.5462   19.004   8.4079   36.931   6.1550   39.236   10.503 -2.305054 12.17385 
1 1 1    4   14   68 f   59.823   3.8416   37.332   3.9470   36.961   4.5424   38.477   7.9746   60.013   3.7845   59.634   6.6864 0.3791885 7.683105 
1 1 1    4   14   69 f   22.652   6.1629   4.8450   3.8401   6.0052   4.4839   1.6529   7.4376   23.517   7.9831   21.788   9.3911 1.728533 12.32573 
1 1 1    4   14   70 o   28.901   7.1346   10.253   5.0180   10.751   7.9260   9.9198   6.4827   29.349   10.558   28.453   9.5989 0.8964634 14.26917 
1 1 1    4   14   71 o   22.611   6.3685  -1.2441   5.1261   12.559   8.0341 -10.7217   6.6573   31.069   10.682   14.154   6.9368 16.91561 12.73691 
1 1 1    4   14   72 o   20.915   6.2938  -2.4220   5.1752   9.1323   7.9480 -10.9264   6.8188   27.540   10.456   14.289   7.0089 13.25061 12.58756 
1 1 1    4   14   73 o   26.893   7.7047   7.7338   6.7550   2.4236   9.8893   12.378   9.2487   23.487   10.440   30.299   11.334 -6.811628 15.40931 
1 1 1    4   15    0 o   58.019   4.3082   34.705   4.7846   35.861   7.6806   33.972   6.1164   58.606   6.7028   57.432   5.4144 0.000000 0.000000 
1 1 1    4   15    1 f  102.082   2.0266  104.401   4.1372  102.375   5.8097  106.485   5.8929  101.077   2.8739  103.087   2.8582 -2.009804 4.053250 
1 1 1    4   15    2 o  227.983   2.6346  521.541   12.013  523.460   17.041  519.645   16.937  228.399   3.7305  227.568   3.7213 0.8317719 5.269200 
1 1 1    4   15    3 o   55.254   3.0803   30.682   3.3989   28.551   4.7749   32.870   4.8393   53.301   4.4792   57.206   4.2297 -3.904930 6.160633 
1 1 1    4   15    4 o  114.715   1.9808  131.797   4.5433  129.574   6.3366  134.150   6.5176  113.721   2.7860  115.709   2.8164 -1.988052 3.961536 
1 1 1    4   15    5 o   51.296   3.3180   26.461   3.3951   23.990   4.7499   29.043   4.8545   48.836   4.8631   53.755   4.5153 -4.918922 6.636082 
1 1 1    4   15    6 o   94.382   2.1283   89.201   4.0120   95.972   5.7620   82.830   5.5896   97.860   2.9440   90.904   3.0744 6.955795 4.256696 
1 1 1    4   15    7 o  164.727   2.1293  271.966   7.0149  273.089   9.9245  270.845   9.9166  165.067   3.0062  164.386   3.0163 0.6809845 4.258525 
1 1 1    4   15    8 o  157.934   2.0929  249.683   6.6057  242.760   9.1219  257.315   9.5785  155.639   2.9305  160.230   2.9890 -4.590836 4.185889 
1 1 1    4   15    9 o  114.665   2.0249  130.888   4.6274  121.343   6.2344  142.596   6.9050  110.043   2.8327  119.286   2.8943 -9.242966 4.049843 
1 1 1    4   15   10 o   55.069   3.2185   30.339   3.5291   26.588   4.8252   34.653   5.1751   51.418   4.6921   58.720   4.4066 -7.302013 6.436936 
1 1 1    4   15   11 o  159.385   2.1206  254.537   6.7561  251.866   9.3791  257.417   9.7402  158.521   2.9583  160.249   3.0391 -1.727112 4.241186 
1 1 1    4   15   12 o   95.957   2.1721   92.211   4.1606   90.818   5.6919   93.809   6.0968   95.186   2.9899   96.728   3.1515 -1.542290 4.344162 
1 1 1    4   15   13 o   83.773   2.3492   70.363   3.9291   69.998   5.3927   70.776   5.7365   83.548   3.2273   83.997   3.4147 -0.4490280 4.698475 
1 1 1    4   15   14 o  192.186   2.1292  373.434   8.0702  392.240   10.726  348.895   12.252  197.855   2.7105  186.517   3.2844 11.33817 4.258402 
1 1 1    4   15   15 o   98.595   1.7667   95.161   2.7902   93.725   3.1097  101.091   6.3197   96.778   1.6066  100.411   3.1469 -3.632813 3.533323 
1 1 1    4   15   16 o  132.326   1.7050  180.056   4.0050  185.938   4.7279  165.108   7.5364  136.304   1.7343  128.346   2.9360 7.957932 3.409952 
1 1 1    4   15   17 o   72.003   2.0550   52.920   1.6799   53.130   1.7614   50.804   5.5885   72.876   1.2085   71.130   3.9284 1.746109 4.110079 
1 1 1    4   15   18 o  111.877   1.6837  125.916   2.7118  126.164   2.9481  124.552   6.9125  112.296   1.3127  111.458   3.1009 0.8385696 3.367330 
1 1 1    4   15   19 o   97.250   1.7639   93.933   2.3473   93.636   2.5225   95.850   6.4092   96.743   1.3037   97.757   3.2781 -1.013931 3.527866 
1 1 1    4   15   20 o   41.343   3.1777   13.883   1.6390   13.101   1.7175   21.859   5.4847   36.166   2.3744   46.519   5.8951 -10.35330 6.355342 
1 1 1    4   15   21 o   63.944   2.3507   39.814   1.8888   39.477   1.9994   42.608   5.7579   62.806   1.5917   65.081   4.4236 -2.274529 4.701300 
1 1 1    4   15   22 o   54.339   2.7653   29.565   1.8564   29.536   1.9642   29.805   5.6824   54.319   1.8080   54.360   5.2267 -0.4071808E-01 5.530560 
1 1 1    4   15   23 f  157.036   1.7511  247.766   4.5033  248.268   5.0794  245.924   9.7351  157.499   1.6125  156.573   3.1088 0.9254608 3.502138 
1 1 1    4   15   24 o   87.086   1.9423   74.746   2.4123   74.208   2.6114   77.879   6.2989   86.111   1.5163   88.062   3.5764 -1.950485 3.884577 
1 1 1    4   15   25 o   77.850   2.1010   60.941   2.3509   61.008   2.5545   60.567   6.0090   78.072   1.6360   77.627   3.8704 0.4454880 4.201987 
1 1 1    4   15   26 o   84.065   1.9680   69.967   2.4951   69.505   2.7374   72.232   6.0664   83.331   1.6425   84.800   3.5769 -1.469376 3.936005 
1 1 1    4   15   27 o   44.460   3.2102   16.609   2.2029   15.013   2.3919   25.528   5.6539   38.680   3.0919   50.240   5.6269 -11.55936 6.420446 
1 1 1    4   15   28 o   67.102   2.3394   44.887   2.4078   44.709   2.6555   45.714   5.7089   66.816   1.9872   67.388   4.2358 -0.5724258 4.678782 
1 1 1    4   15   29 o  145.644   1.7707  214.956   4.4974  217.447   5.2275  207.860   8.8231  147.372   1.7736  143.915   3.0654 3.457092 3.541483 
1 1 1    4   15   30 o   90.041   1.9210   81.901   2.7565   82.293   3.0821   80.334   6.1619   90.664   1.6997   89.419   3.4455 1.245003 3.841955 
1 1 1    4   15   31 o  173.653   1.8525  302.373   5.5037  302.329   6.3183  302.509   11.205  173.756   1.8182  173.550   3.2283 0.2058258 3.705074 
1 1 1    4   15   32 o  107.634   1.7500  113.378   3.1105  111.299   3.5023  121.141   6.7676  105.434   1.6609  109.834   3.0809 -4.399315 3.500039 
1 1 1    4   15   33 o   47.967   3.0076   21.784   2.4034   20.728   2.6988   25.830   5.2831   45.434   2.9700   50.499   5.2309 -5.065113 6.015226 
1 1 1    4   15   34 o   37.021   3.7754   13.030   2.3880   12.293   2.7072   15.611   5.0689   34.933   3.8748   39.108   6.4807 -4.174984 7.550721 
1 1 1    4   15   35 o   86.090   1.9452   76.263   2.8293   77.975   3.2491   70.892   5.7541   88.229   1.8413   83.951   3.4271 4.277679 3.890389 
1 1 1    4   15   36 o   77.058   2.0390   58.928   2.7260   58.231   3.1420   61.048   5.4818   76.227   2.0609   77.889   3.5190 -1.662086 4.078066 
1 1 1    4   15   37 o   74.316   2.0750   55.003   2.6728   54.523   3.0816   56.461   5.3701   73.752   2.0891   74.880   3.5858 -1.127716 4.150033 
1 1 1    4   15   38 o   41.257   3.4941   16.945   2.5174   16.608   2.9076   17.954   5.0308   40.595   3.5813   41.918   6.0008 -1.322891 6.988191 
1 1 1    4   15   39 f   29.138   4.7416   8.8626   2.4821   8.8723   2.8820   8.8348   4.8843   29.563   4.8744   28.713   8.1346 0.8502045 9.483172 
1 1 1    4   15   40 o   19.146   5.1271   2.8551   2.4664   3.0437   2.8553   2.3007   4.8952   18.182   6.3569   20.110   8.0459 -1.927883 10.25413 
1 1 1    4   15   41 o   92.248   1.8452   85.664   3.0424   85.883   3.5780   85.093   5.7807   92.556   1.9329   91.940   3.1437 0.6164627 3.690399 
1 1 1    4   15   42 f   30.487   4.6268   8.8088   2.5383   7.1421   2.9830   13.183   4.8324   25.900   5.8901   35.073   7.1368 -9.173494 9.253537 
1 1 1    4   15   43 o   55.823   2.5997   30.393   2.6690   28.803   3.1626   34.327   4.9753   53.482   2.9567   58.164   4.2769 -4.682873 5.199438 
1 1 1    4   15   44 o   71.667   2.1208   50.748   2.7525   49.426   3.2428   54.153   5.2061   70.143   2.3116   73.192   3.5565 -3.048973 4.241687 
1 1 1    4   15   45 o   39.820   3.5315   15.359   2.6022   14.083   3.0826   18.521   4.8536   37.236   4.1394   42.405   5.7229 -5.169075 7.063020 
1 1 1    4   15   46 o   57.487   2.6156   34.033   2.6933   34.745   3.1889   32.261   5.0300   58.731   2.7148   56.244   4.4716 2.487289 5.231182 
1 1 1    4   15   47 o   95.638   1.8426   90.647   3.1447   88.895   3.6757   95.433   6.0742   94.093   1.9532   97.184   3.1251 -3.091698 3.685261 
1 1 1    4   15   48 o   70.144   2.3789   48.390   3.1798   45.362   3.8881   54.507   5.5258   67.038   2.9000   73.251   3.7718 -6.213264 4.757757 
1 1 1    4   15   49 f   31.694   4.8496   10.212   2.7438   9.2322   3.2200   12.809   5.2429   29.396   5.6797   33.992   7.8623 -4.596889 9.699206 
1 1 1    4   15   50 o   38.024   4.0119   13.667   2.7764   11.973   3.2303   18.455   5.4317   34.142   4.7308   41.906   6.4808 -7.763714 8.023763 
1 1 1    4   15   51 o   59.798   2.7607   35.832   2.9449   35.076   3.4423   37.897   5.6871   58.898   2.9223   60.698   4.6848 -1.800098 5.521494 
1 1 1    4   15   52 o   46.285   3.7262   22.590   2.9945   23.031   3.4883   21.356   5.8388   47.576   3.6660   44.994   6.4884 2.581390 7.452440 
1 1 1    4   15   53 o   42.739   4.2630   19.795   3.0124   20.248   3.4899   18.472   5.9659   44.548   3.9170   40.930   7.5730 3.618736 8.526053 
1 1 1    4   15   54 o   29.498   5.3207   10.284   2.9837   11.276   3.4155   7.0875   6.1307   32.949   5.1830   26.047   9.2939 6.902237 10.64147 
1 1 1    4   15   55 o   16.834   5.1541   0.2104   3.1372   2.1720   3.5580  -6.6410   6.6496   17.538   6.9103   16.130   7.6490 1.408464 10.30826 
1 1 1    4   15   56 o   50.571   4.0463   27.386   3.3872   27.949   3.8663   25.530   7.0254   52.366   3.6916   48.776   7.2016 3.589794 8.092681 
1 1 1    4   15   57 o   25.660   6.2552   6.7204   3.4796   6.6370   3.9530   7.0075   7.3327   24.602   7.4198   26.719   10.072 -2.116978 12.51033 
1 1 1    4   15   58 o   43.514   5.2952   20.176   3.6907   19.686   4.1629   21.975   7.9787   43.629   4.7708   43.399   9.4550 0.2302589 10.59044 
1 1 1    4   15   59 o   61.465   4.0992   41.960   4.0269   43.731   4.5694   35.803   8.5207   65.510   3.4875   57.420   7.4197 8.090508 8.198462 
1 1 1    4   15   60 o   23.257   6.6408   4.0566   4.2370   3.7306   4.8622   5.0854   8.6370   20.951   8.1193   25.562   10.511 -4.610458 13.28166 
1 1 1    4   15   61 o   27.786   6.2762   9.4225   4.3141   12.333   4.9593   0.3684   8.7466   33.012   7.6539   22.560   9.9488 10.45209 12.55235 
1 1 1    4   15   62 o   71.444   3.6061   50.017   4.4007   47.253   4.9961   59.585   9.2958   68.001   3.6735   74.887   6.2065 -6.886620 7.212189 
1 1 1    4   15   63 o   54.661   4.4972   31.633   4.1427   31.337   4.7322   32.604   8.5707   55.100   4.2942   54.223   7.9032 0.8773117 8.994467 
1 1 1    4   15   64 o   34.546   6.0257   14.884   3.9759   16.464   4.6059   10.263   7.8757   39.408   5.8439   29.684   10.540 9.723927 12.05132 
1 1 1    4   15   65 o   24.832   6.4549   5.9407   3.7910   5.1871   4.3862   8.1660   7.5372   22.296   7.8706   27.368   10.233 -5.071398 12.90972 
1 1 1    4   15   66 o   30.471   5.9858   11.723   4.2020   15.834   5.2350   4.2787   7.0456   37.522   7.2339   23.420   9.5388 14.10201 11.97155 
1 1 1    4   15   67 o   26.341   6.5761   6.1160   4.6054   0.8962   5.8131   14.914   7.5471   18.887   8.2234   33.795   10.264 -14.90844 13.15220 
1 1 1    4   15   68 o   20.824   6.0495   1.9743   4.5915   6.7340   5.6544  -7.2402   7.8674   24.525   8.9081   17.122   8.1872 7.403193 12.09895 
1 1 1    4   15   69 o   30.381   7.1952   11.299   4.9746   14.917   8.3939   9.3411   6.1760   33.221   10.923   27.541   9.3691 5.680006 14.39032 
1 1 1    4   15   70 o   18.744   6.3607  -7.6139   6.6665  -6.6403   10.550  -8.2611   8.6015   20.046   9.5601   17.442   8.3928 2.603949 12.72143 
1 1 1    4   16    0 f  104.704   2.9041  109.828   5.8966  112.973   9.5690  107.902   7.4871  105.829   4.5390  103.580   3.6238 0.000000 0.000000 
1 1 1    4   16    1 o   87.726   3.0353   77.180   5.3255   77.180   5.3255  ?   ?    87.726   3.0353  ?   ?       ?      ? 
1 1 1    4   16    2 o  157.008   2.0836  247.185   6.5429  245.916   9.2376  248.462   9.2685  156.603   2.9494  157.412   2.9440 -0.8091431 4.167258 
1 1 1    4   16    3 o   57.224   2.9371   32.927   3.3576   30.868   4.7145   35.046   4.7829   55.401   4.2549   59.047   4.0501 -3.646233 5.874271 
1 1 1    4   16    4 o  164.789   2.1322  272.305   7.0265  270.188   9.8512  274.496   10.025  164.139   3.0009  165.438   3.0298 -1.298859 4.264391 
1 1 1    4   16    5 o  158.252   2.0924  251.011   6.6202  246.549   9.2143  255.771   9.5179  156.803   2.9382  159.702   2.9799 -2.899292 4.184819 
1 1 1    4   16    6 o  228.688   2.6506  525.342   12.123  524.260   17.075  526.441   17.214  228.454   3.7370  228.923   3.7599 -0.4683838 5.301137 
1 1 1    4   16    7 o   79.767   2.2884   63.586   3.6428   59.873   4.9574   67.943   5.3708   77.249   3.2087   82.285   3.2635 -5.036598 4.576752 
1 1 1    4   16    8 o  129.125   1.9890  166.991   5.1326  163.014   7.0907  171.368   7.4389  127.516   2.7803  130.735   2.8450 -3.218796 3.977980 
1 1 1    4   16    9 o   42.736   3.9401   18.423   3.3596   18.070   4.5765   18.835   4.9474   42.306   5.4089   43.166   5.7307 -0.8604965 7.880181 
1 1 1    4   16   10 o   89.949   2.1723   81.132   3.9014   80.642   5.3568   81.684   5.6933   89.668   2.9870   90.230   3.1549 -0.5619278 4.344624 
1 1 1    4   16   11 o   63.421   2.7919   40.132   3.5257   35.464   4.7755   45.726   5.2274   59.391   4.0204   67.451   3.8749 -8.060246 5.583784 
1 1 1    4   16   12 o   61.529   2.8851   38.139   3.5382   38.979   4.8402   37.174   5.1851   62.274   3.8862   60.784   4.2653 1.490425 5.770195 
1 1 1    4   16   13 o  125.138   2.0168  157.059   5.0458  162.210   7.1471  151.941   7.1247  127.189   2.8096  123.088   2.8942 4.101990 4.033645 
1 1 1    4   16   14 o  141.135   2.0393  199.811   5.7546  201.960   8.0679  197.585   8.2104  141.913   2.8425  140.356   2.9248 1.557175 4.078559 
1 1 1    4   16   15 o   78.273   2.4199   61.240   3.7786   57.615   5.1257   65.554   5.5921   75.752   3.3832   80.794   3.4607 -5.042839 4.839718 
1 1 1    4   16   16 o  145.980   1.7535  214.485   4.6605  215.796   5.5523  211.359   8.5741  146.806   1.8911  145.154   2.9535 1.651199 3.506989 
1 1 1    4   16   17 o   74.518   1.9868   52.512   2.1745   51.101   2.3591   60.483   5.6084   71.450   1.6509   77.586   3.6143 -6.135918 3.973512 
1 1 1    4   16   18 o  148.180   1.8640  221.666   5.3256  226.067   6.7303  214.294   8.7098  150.215   2.2402  146.146   2.9798 4.068542 3.727995 
1 1 1    4   16   19 o  189.625   1.8940  364.072   6.1148  367.327   7.0206  353.843   12.446  191.535   1.8327  187.715   3.3151 3.820328 3.787936 
1 1 1    4   16   20 o   86.112   1.8051   68.831   2.0564   67.125   2.1862   81.938   6.0595   81.902   1.3346   90.322   3.3544 -8.420235 3.610134 
1 1 1    4   16   21 o  154.580   1.7077  240.797   4.3130  241.753   4.8631  237.275   9.3355  155.408   1.5646  153.753   3.0359 1.654587 3.415345 
1 1 1    4   16   22 o   50.697   2.8206   24.925   1.7967   24.663   1.9012   27.114   5.4937   49.624   1.9156   51.769   5.3059 -2.145004 5.641134 
1 1 1    4   16   23 o  168.752   1.7856  288.345   5.0469  290.706   5.7524  280.452   10.518  170.396   1.6879  167.109   3.1472 3.287094 3.571236 
1 1 1    4   16   24 o  142.121   1.6845  204.558   3.9018  206.080   4.3995  198.949   8.4454  143.479   1.5331  140.763   2.9999 2.715729 3.368935 
1 1 1    4   16   25 o  114.768   1.6622  129.570   2.9816  128.103   3.3002  136.084   6.9549  113.126   1.4586  116.410   2.9873 -3.283653 3.324354 
1 1 1    4   16   26 o   86.397   1.8502   75.312   2.4230   75.537   2.6683   74.254   5.7859   86.862   1.5359   85.932   3.3666 0.9300613 3.700372 
1 1 1    4   16   27 o  103.768   1.7366  110.947   2.8612  112.937   3.2064  103.170   6.3389  106.211   1.5094  101.325   3.1280 4.886169 3.473153 
1 1 1    4   16   28 o   38.113   3.9769   15.861   2.1281   16.302   2.3378   13.729   5.1407   40.291   2.9012   35.936   7.4057 4.354542 7.953727 
1 1 1    4   16   29 o   88.797   1.8378   78.130   2.6206   77.468   2.9280   80.794   5.8753   87.954   1.6645   89.640   3.2772 -1.685951 3.675627 
1 1 1    4   16   30 f   50.330   2.9421   24.117   2.6361   22.539   3.0477   28.804   5.2526   47.342   3.2188   53.318   4.9257 -5.976097 5.884159 
1 1 1    4   16   31 o   33.442   4.1815   9.8156   2.2728   8.5566   2.5262   15.162   5.2059   29.089   4.3422   37.795   7.1473 -8.706272 8.362918 
1 1 1    4   16   32 o  114.980   1.7078  133.784   3.3037  134.730   3.7717  130.664   6.8474  115.976   1.6261  113.983   3.0037 1.992989 3.415573 
1 1 1    4   16   33 o  154.824   1.7578  241.716   4.6611  242.728   5.3601  238.577   9.4402  155.650   1.7218  153.997   3.0651 1.652634 3.515588 
1 1 1    4   16   34 o   53.239   2.5395   28.463   2.7041   28.463   2.7041  ?   ?    53.239   2.5395  ?   ?       ?      ? 
1 1 1    4   16   35 o   65.275   2.2740   42.117   2.4820   41.479   2.8114   44.370   5.2843   64.299   2.1862   66.251   3.9881 -1.951454 4.548015 
1 1 1    4   16   36 o   42.599   3.4336   19.271   2.3920   19.935   2.7232   17.031   5.0046   44.495   3.0601   40.703   6.1476 3.791332 6.867138 
1 1 1    4   16   37 o   63.630   2.3599   41.332   2.5278   41.760   2.8900   39.938   5.2150   64.493   2.2406   62.768   4.1542 1.725262 4.719894 
1 1 1    4   16   38 o  117.663   1.6909  135.611   3.3960  132.513   3.8739  145.897   7.0583  114.976   1.6847  120.351   2.9324 -5.374672 3.381853 
1 1 1    4   16   39 o   49.067   3.0494   26.105   2.4917   27.656   2.8779   21.460   4.9799   52.412   2.7454   45.723   5.4458 6.689552 6.098716 
1 1 1    4   16   40 o   21.604   5.1546   4.2416   2.3897   3.6781   2.7745   5.8608   4.7033   19.130   6.2796   24.078   8.1760 -4.947861 10.30927 
1 1 1    4   16   41 o   21.704   4.9997   2.9631   2.4207   0.8276   2.8082   9.1384   4.7754   14.580   5.9940   28.828   8.0037 -14.24796 9.999355 
1 1 1    4   16   42 o   82.321   1.9198   66.412   2.7982   64.331   3.2469   72.419   5.5169   80.028   2.0286   84.614   3.2601 -4.585159 3.839691 
1 1 1    4   16   43 o   35.195   4.3710   14.248   2.5808   15.566   3.0379   10.832   4.8920   39.125   3.8823   31.264   7.8327 7.860704 8.742084 
1 1 1    4   16   44 o  114.873   1.7592  131.431   3.5524  129.847   4.1235  135.992   6.9967  113.735   1.8128  116.010   3.0156 -2.274315 3.518474 
1 1 1    4   16   45 o   78.544   2.1216   62.172   2.9406   61.957   3.4286   62.771   5.7189   78.487   2.1842   78.602   3.6379 -0.1148529 4.243206 
1 1 1    4   16   46 o   40.053   3.8253   15.629   2.7203   14.523   3.1405   18.952   5.4435   37.687   4.1666   42.418   6.4166 -4.730598 7.650645 
1 1 1    4   16   47 f   47.648   3.3670   23.014   2.8164   22.621   3.2671   24.151   5.5571   47.192   3.4615   48.104   5.7762 -0.9113693 6.733957 
1 1 1    4   16   48 o   57.024   2.9917   34.264   2.9354   35.318   3.4119   31.261   5.7590   59.109   2.8861   54.938   5.2413 4.170952 5.983373 
1 1 1    4   16   49 o   22.957   5.6365   4.2364   2.9073   2.6453   3.3852   8.7086   5.6755   17.980   6.8245   27.935   8.9725 -9.954247 11.27296 
1 1 1    4   16   50 o   63.883   2.8620   42.704   3.1844   43.724   3.7167   39.887   6.1747   65.737   2.8270   62.030   4.9772 3.706959 5.723984 
1 1 1    4   16   51 o   31.020   5.4008   11.275   3.1535   12.225   3.6632   8.5548   6.1975   34.255   5.3469   27.785   9.3853 6.470709 10.80154 
1 1 1    4   16   52 o   54.603   3.4915   29.535   3.3262   28.249   3.8233   33.539   6.7456   52.671   3.6294   56.536   5.9658 -3.864662 6.983064 
1 1 1    4   16   53 o   17.896   5.5864  -0.5986   3.3527  -1.2064   3.8368   1.3647   6.8954   14.461   6.4629   21.332   9.1138 -6.871016 11.17277 
1 1 1    4   16   54 o   18.828   5.7316   0.9551   3.4463   1.1253   3.9512   0.4140   7.0456   16.911   7.0448   20.746   9.0429 -3.834684 11.46313 
1 1 1    4   16   55 o   84.606   2.7148   74.072   3.8344   74.793   4.3720   71.673   7.9814   86.047   2.5405   83.165   4.7985 2.881180 5.429521 
1 1 1    4   16   56 o   23.802   5.9727   6.1646   3.4979   7.4743   3.9413   1.3059   7.5910   25.776   7.3087   21.827   9.4486 3.949526 11.94539 
1 1 1    4   16   57 o   76.064   3.2035   57.991   3.9516   56.740   4.4238   62.929   8.7902   74.798   2.9572   77.330   5.6836 -2.531876 6.406909 
1 1 1    4   16   58 o   76.731   3.2807   62.186   4.0556   63.149   4.5734   58.644   8.7750   78.934   2.8970   74.527   5.8872 4.407402 6.561332 
1 1 1    4   16   59 o   47.315   4.8107   21.615   3.8610   19.525   4.3427   29.497   8.4344   43.249   5.0206   51.382   8.2075 -8.133305 9.621348 
1 1 1    4   16   60 o   39.980   5.7911   17.271   3.8635   16.535   4.3774   19.863   8.2184   39.621   5.5241   40.339   10.180 -0.7175941 11.58226 
1 1 1    4   16   61 o   72.216   3.2945   54.700   4.1371   55.230   4.8110   53.193   8.1051   73.598   3.2685   70.834   5.7212 2.763908 6.588971 
1 1 1    4   16   62 o   45.585   4.7354   20.946   3.9345   18.923   4.6055   26.411   7.5695   42.378   5.4338   48.793   7.7568 -6.414391 9.470725 
1 1 1    4   16   63 o   27.920   7.2190   9.3298   5.2723   10.538   6.5787   7.1601   8.8150   29.305   9.6697   26.534   10.722 2.770485 14.43803 
1 1 1    4   16   64 o   26.083   7.0976   7.7422   5.1669   8.3294   6.4601   6.6997   8.6081   26.448   9.5300   25.719   10.521 0.7292061 14.19516 
1 1 1    4   16   65 o   63.633   4.4385   43.040   5.5430   38.336   7.0607   50.594   8.9485   59.512   5.9322   67.753   6.6037 -8.241596 8.876922 
1 1 1    4   16   66 o   22.128   6.5119   0.6800   4.8381  -4.2969   5.9393   10.497   8.3412   15.639   7.3494   28.618   10.752 -12.97950 13.02389 
1 1 1    4   16   67 o   41.678   12.431   25.497   11.137   25.497   11.137  ?   ?    41.678   12.431  ?   ?       ?      ? 
1 1 1    4   17    0 o   44.594   6.6068   25.181   4.4774   17.123   7.8007   29.141   5.4678   36.117   12.128   53.071   5.2450 0.000000 0.000000 
1 1 1    4   17    1 o   44.702   3.5177   20.222   3.1358   22.067   4.4476   18.398   4.4220   46.752   4.7565   42.651   5.1839 4.101021 7.035440 
1 1 1    4   17    2 o   84.485   2.1359   71.691   3.6070   73.906   5.0785   69.436   5.1240   85.809   2.9591   83.161   3.0808 2.648224 4.271737 
1 1 1    4   17    3 o  101.568   1.9971  103.429   4.0534  109.523   5.8148   97.668   5.6533  104.481   2.7827   98.655   2.8652 5.826134 3.994116 
1 1 1    4   17    4 o  142.954   2.0024  204.989   5.7237  211.194   8.1736  199.018   8.0177  145.079   2.8170  140.829   2.8466 4.249390 4.004793 
1 1 1    4   17    5 o   78.637   2.2146   62.043   3.4813   60.292   4.8310   63.935   5.0210   77.486   3.1174   79.788   3.1464 -2.302963 4.429230 
1 1 1    4   17    6 o  262.382   2.9845  693.753   15.661  689.929   22.002  697.680   22.296  261.657   4.2044  263.107   4.2370 -1.449982 5.969030 
1 1 1    4   17    7 o  175.087   2.1920  307.644   7.6710  302.270   10.625  313.493   11.086  173.500   3.0621  176.673   3.1375 -3.173508 4.384048 
1 1 1    4   17    8 o  128.562   1.9549  165.874   5.0255  167.527   7.0591  164.176   7.1562  129.216   2.7315  127.907   2.7974 1.308914 3.909816 
1 1 1    4   17    9 o   52.979   3.0982   28.315   3.2744   28.343   4.4749   28.283   4.8039   53.023   4.2198   52.934   4.5376 0.8925629E-01 6.196469 
1 1 1    4   17   10 o   72.741   2.3777   53.273   3.4530   54.994   4.7928   51.416   4.9790   73.978   3.2394   71.505   3.4816 2.473488 4.755497 
1 1 1    4   17   11 o   75.800   2.3235   57.479   3.5140   53.688   4.7751   61.957   5.1899   73.088   3.2667   78.511   3.3052 -5.422234 4.647095 
1 1 1    4   17   12 f   48.405   3.5052   24.244   3.3143   28.365   4.5204   19.454   4.8737   53.028   4.2623   43.781   5.5659 9.246250 7.010469 
1 1 1    4   17   13 o   88.868   2.1522   79.393   3.8180   80.367   5.2589   78.307   5.5521   89.459   2.9393   88.278   3.1447 1.180832 4.304440 
1 1 1    4   17   14 o   29.247   5.4529   9.0622   3.2303   8.2484   4.3838   10.029   4.7783   27.868   7.6403   30.627   7.7823 -2.759230 10.90588 
1 1 1    4   17   15 o   80.713   2.2788   65.822   3.6591   70.664   5.0558   60.496   5.3024   83.872   3.0140   77.553   3.4186 6.318573 4.557516 
1 1 1    4   17   16 o  104.954   2.0190  110.741   4.2294  113.081   5.8363  108.152   6.1376  106.139   2.7493  103.769   2.9573 2.369568 4.037907 
1 1 1    4   17   17 o  115.564   1.9939  134.065   4.6018  133.725   6.3364  134.444   6.6941  115.421   2.7449  115.707   2.8927 -0.2858734 3.987739 
1 1 1    4   17   18 o  197.479   2.0521  394.415   7.6519  400.250   9.4230  383.117   13.112  199.781   2.3583  195.176   3.3590 4.604675 4.104193 
1 1 1    4   17   19 o  133.030   1.6956  177.386   4.0276  177.248   4.7294  177.748   7.6839  133.025   1.7776  133.034   2.8879 -0.8697510E-02 3.391180 
1 1 1    4   17   20 o   47.290   2.7865   20.375   2.0583   19.201   2.2565   26.191   5.0231   43.740   2.5795   50.840   4.9401 -7.100567 5.572947 
1 1 1    4   17   21 o   26.955   4.3647   6.6237   1.3937   6.4472   1.4518   8.6960   4.9741   25.331   2.8657   28.578   8.2456 -3.247272 8.729350 
1 1 1    4   17   22 f   56.236   2.4826   32.386   1.6810   32.521   1.7751   31.207   5.2318   56.985   1.5575   55.486   4.7145 1.499249 4.965131 
1 1 1    4   17   23 o   59.093   2.2307   31.649   1.7569   30.565   1.8668   40.057   5.1985   55.235   1.6899   62.951   4.1290 -7.715385 4.461453 
1 1 1    4   17   24 o   73.136   1.9684   51.675   2.0082   50.883   2.1602   56.714   5.4499   71.280   1.5153   74.993   3.6336 -3.712357 3.936884 
1 1 1    4   17   25 f   96.130   1.6977   92.929   2.4817   93.026   2.7340   92.476   5.9154   96.388   1.4182   95.872   3.0850 0.5157852 3.395416 
1 1 1    4   17   26 o   67.969   2.0615   44.855   2.0895   44.083   2.2803   48.900   5.2174   66.331   1.7189   69.608   3.7477 -3.277534 4.123083 
1 1 1    4   17   27 o   70.231   2.0886   51.550   2.2172   52.635   2.4519   46.682   5.1930   72.479   1.6915   67.984   3.8193 4.494568 4.177125 
1 1 1    4   17   28 o   39.109   3.3651   14.815   2.0207   14.421   2.2190   16.728   4.8908   37.857   2.9308   40.362   6.0587 -2.505226 6.730289 
1 1 1    4   17   29 o   86.651   1.8177   74.956   2.4992   74.628   2.7844   76.314   5.6689   86.301   1.6132   87.001   3.2580 -0.7000046 3.635493 
1 1 1    4   17   30 o  114.568   1.6670  133.420   3.1806  134.715   3.6186  129.020   6.6695  115.951   1.5604  113.186   2.9463 2.765930 3.333956 
1 1 1    4   17   31 o   84.922   1.8669   73.211   2.5723   73.693   2.8957   71.410   5.6015   85.740   1.6887   84.105   3.3300 1.634460 3.733723 
1 1 1    4   17   32 o   42.382   3.2082   17.901   2.2206   17.617   2.4936   18.987   4.8808   41.807   2.9823   42.957   5.6811 -1.150024 6.416345 
1 1 1    4   17   33 o   17.079   4.8731   1.6553   2.2291   1.7177   2.5227   1.4330   4.7608   15.339   5.8709   18.819   7.7796 -3.479928 9.746261 
1 1 1    4   17   34 o   68.429   2.1710   47.584   2.4887   47.854   2.8361   46.679   5.1892   69.031   2.0542   67.826   3.8253 1.204292 4.342021 
1 1 1    4   17   35 o   62.206   2.3366   38.759   2.4564   38.427   2.8001   39.870   5.1171   61.821   2.2647   62.591   4.0877 -0.7695351 4.673143 
1 1 1    4   17   36 o   27.870   4.6888   8.8166   2.3358   9.4310   2.6684   6.8028   4.8312   30.389   4.3903   25.350   8.2865 5.039351 9.377650 
1 1 1    4   17   37 o   63.015   2.2880   38.614   2.4677   37.232   2.8115   43.251   5.1500   60.835   2.3108   65.195   3.9497 -4.359928 4.576004 
1 1 1    4   17   38 o   58.356   2.5154   34.369   2.4828   34.209   2.8345   34.897   5.1461   58.289   2.4314   58.423   4.4042 -0.1335678 5.030767 
1 1 1    4   17   39 o   68.277   2.2151   46.474   2.5913   45.829   2.9685   48.536   5.3117   67.501   2.1989   69.054   3.8461 -1.553009 4.430272 
1 1 1    4   17   40 o   46.688   3.0424   21.358   2.4642   20.443   2.8233   24.287   5.0489   44.930   3.1419   48.445   5.2109 -3.515476 6.084843 
1 1 1    4   17   41 o   23.803   5.1988   5.7714   2.4510   5.4534   2.8161   6.7650   4.9777   22.428   6.1125   25.179   8.4112 -2.751911 10.39763 
1 1 1    4   17   42 o   57.807   2.5559   31.078   2.6092   28.171   2.9892   40.380   5.3472   52.803   2.8305   62.812   4.2565 -10.00926 5.111768 
1 1 1    4   17   43 o   45.470   3.3190   20.077   2.6484   18.863   3.0425   23.875   5.3804   43.074   3.5317   47.865   5.6205 -4.790073 6.637968 
1 1 1    4   17   44 o   16.180   5.0044  -0.3617   2.6899  -0.8604   3.1057   1.1353   5.3811   13.202   5.8613   19.158   8.1130 -5.956090 10.00876 
1 1 1    4   17   45 o   33.977   4.8010   11.350   2.8425   9.7732   3.2860   16.038   5.6652   30.120   5.6630   37.833   7.7542 -7.712521 9.601904 
1 1 1    4   17   46 o   18.471   5.4533   1.2046   2.9633   0.6303   3.4189   2.9386   5.9412   15.434   6.4978   21.509   8.7597 -6.075176 10.90657 
1 1 1    4   17   47 o   15.881   5.0572  -0.9846   3.0400  -0.0971   3.4842  -3.8144   6.2215   14.799   6.4037   16.962   7.8289 -2.163683 10.11431 
1 1 1    4   17   48 o   41.088   4.4486   15.321   3.2016   12.981   3.6282   23.556   6.8057   35.372   5.1286   46.805   7.2703 -11.43269 8.897200 
1 1 1    4   17   49 o   54.066   3.7875   27.409   3.4432   25.054   3.8602   36.576   7.6164   49.490   3.9000   58.643   6.4939 -9.152710 7.574997 
1 1 1    4   17   50 o   76.135   3.1520   59.275   3.8534   58.951   4.3153   60.551   8.5600   76.307   2.8276   75.963   5.6343 0.3439178 6.304052 
1 1 1    4   17   51 o   54.481   4.3309   30.785   3.9457   30.158   4.4781   32.960   8.3441   54.147   4.1351   54.815   7.6111 -0.6676750 8.661840 
1 1 1    4   17   52 o   66.067   3.4430   44.149   3.9812   42.856   4.6000   48.009   7.9477   64.784   3.5502   67.351   5.9002 -2.567017 6.885997 
1 1 1    4   17   53 o   34.742   5.8381   14.925   3.7895   16.616   4.3984   10.055   7.4647   39.817   5.5232   29.667   10.287 10.15003 11.67629 
1 1 1    4   17   54 f   25.420   6.6630   6.9432   4.2888   8.5470   4.6712  -1.6676   10.824   27.397   8.0185   23.443   10.644 3.953989 13.32600 
1 1 1    4   17   55 o   17.775   5.8892  -1.9881   3.9592  -0.8217   4.2700  -9.1353   10.570   15.516   6.8826   20.035   9.5583 -4.519246 11.77840 
1 1 1    4   17   56 o   42.988   5.0760   19.185   3.7359   17.885   4.3076   23.133   7.5042   41.307   5.2141   44.668   8.7107 -3.360546 10.15204 
1 1 1    4   17   57 o   51.614   4.1122   27.607   3.6560   26.937   4.2004   29.700   7.4259   51.112   4.1090   52.116   7.1244 -1.003853 8.224387 
1 1 1    4   17   58 o   58.142   4.0029   37.557   4.1057   40.113   4.9030   31.559   7.5114   62.458   3.9250   53.825   6.9776 8.633034 8.005811 
1 1 1    4   17   59 f   69.452   4.2265   52.741   5.2362   53.645   6.2059   50.508   9.7559   71.737   4.3254   67.167   7.2624 4.570663 8.452941 
1 1 1    4   17   60 o   35.414   7.1380   15.280   4.9956   13.431   5.9974   19.472   9.0285   32.981   8.8897   37.847   11.170 -4.865524 14.27609 
1 1 1    4   17   61 o   19.259   6.2029  -1.2157   4.9046  -1.3063   5.9148  -1.0163   8.7750   17.495   7.9123   21.023   9.5551 -3.527977 12.40582 
1 1 1    4   17   62 o   26.864   7.1674   8.5817   5.0694   8.2580   6.1989   9.2354   8.8083   26.148   9.3439   27.579   10.871 -1.431585 14.33473 
1 1 1    4   17   63 o   46.688   6.6552   27.839   5.9596   31.331   7.7892   22.908   9.2554   52.366   7.4373   41.011   11.039 11.35538 13.31041 
1 1 1    4   18    0 o   87.716   3.1055   79.097   5.1940   73.870   8.5014   82.211   6.5609   85.171   5.0272   90.261   3.6473 0.000000 0.000000 
1 1 1    4   18    1 o   48.777   3.1876   24.094   3.1052   25.859   4.4374   22.400   4.3468   50.543   4.3897   47.011   4.6232 3.532600 6.375160 
1 1 1    4   18    2 o   45.135   3.3970   20.677   3.0648   21.492   4.3398   19.866   4.3288   46.035   4.7136   44.236   4.8929 1.799427 6.794005 
1 1 1    4   18    3 f   97.180   1.9487   94.898   3.7871   96.335   5.3636   93.469   5.3481   97.917   2.7389   96.443   2.7726 1.473244 3.897301 
1 1 1    4   18    4 o   32.656   4.7844   11.330   3.0218   10.347   4.1856   12.399   4.3671   31.112   6.9084   34.200   6.6209 -3.087971 9.568850 
1 1 1    4   18    5 o   34.593   4.5427   12.652   3.0461   14.549   4.2140   10.577   4.4083   37.769   5.5786   31.416   7.1711 6.353006 9.085490 
1 1 1    4   18    6 o   14.340   4.6348  -2.7510   2.9957  -2.7249   4.1410  -2.7797   4.3390   14.150   6.4717   14.529   6.6365 -0.3788185 9.269621 
1 1 1    4   18    7 o   40.884   3.7702   17.200   3.0477   19.388   4.2129   14.798   4.4144   43.708   4.8194   38.061   5.7992 5.647682 7.540367 
1 1 1    4   18    8 o   39.571   4.1741   16.834   3.0767   21.399   4.2411   11.762   4.4702   45.947   4.6152   33.196   6.9564 12.75072 8.348110 
1 1 1    4   18    9 o   61.944   2.5892   38.760   3.2000   39.713   4.4098   37.700   4.6508   62.771   3.5126   61.117   3.8048 1.653439 5.178345 
1 1 1    4   18   10 o   28.582   5.2693   8.8105   3.0562   9.7341   4.2038   7.7749   4.4511   30.136   7.0859   27.027   7.8007 3.108963 10.53859 
1 1 1    4   18   11 o   17.439   5.1458   0.3031   3.0609  -1.6602   4.1761   2.5823   4.4995   15.039   6.7312   19.838   7.7852 -4.799849 10.29169 
1 1 1    4   18   12 o   88.467   2.0573   78.846   3.6330   82.221   5.0586   75.252   5.2208   90.444   2.7965   86.490   3.0182 3.954102 4.114614 
1 1 1    4   18   13 o   62.442   2.6339   39.738   3.2529   45.429   4.5344   33.703   4.6692   67.145   3.3765   57.739   4.0434 9.406113 5.267815 
1 1 1    4   18   14 o  130.347   1.9311  170.834   5.0318  173.070   7.0370  168.494   7.1979  131.232   2.6811  129.462   2.7799 1.770462 3.862196 
1 1 1    4   18   15 o  102.691   1.9689  105.801   4.0338  102.912   5.4842  109.206   5.9540  101.182   2.7101  104.200   2.8570 -3.017998 3.937891 
1 1 1    4   18   16 o   80.768   3.2224   0.0000   0.0000  ?   ?    65.733   5.2053  ?   ?    80.768   3.2224      ?      ? 
1 1 1    4   18   17 o  110.297   1.9493  122.274   4.2925  121.002   5.8838  123.720   6.2761  109.702   2.6817  110.893   2.8298 -1.191200 3.898646 
1 1 1    4   18   18 o   71.236   2.4119   51.304   3.4167   52.153   4.6148   50.275   5.0828   71.926   3.2080   70.546   3.6025 1.380341 4.823802 
1 1 1    4   18   19 o   80.737   2.2338   65.913   3.5835   67.644   4.8385   63.809   5.3332   81.956   2.9519   79.518   3.3534 2.438515 4.467554 
1 1 1    4   18   20 f   41.651   3.1061   17.190   1.6510   17.060   1.7530   18.210   4.9120   41.226   2.1260   42.075   5.8371 -0.8494263 6.212221 
1 1 1    4   18   21 o   40.606   3.1372   14.909   1.9390   14.008   2.1099   19.808   4.9190   37.298   2.8284   43.914   5.6006 -6.616489 6.274318 
1 1 1    4   18   22 o   61.891   2.2711   37.896   2.2617   37.385   2.5265   39.955   5.0743   61.027   2.0700   62.754   4.0430 -1.727291 4.542144 
1 1 1    4   18   23 o   57.597   2.1941   29.643   1.5622   28.700   1.6421   38.638   5.0717   53.514   1.5342   61.680   4.1112 -8.165894 4.388183 
1 1 1    4   18   24 o   95.318   1.6508   89.441   2.2997   88.579   2.5021   94.133   5.8379   94.036   1.3304   96.600   3.0217 -2.563568 3.301609 
1 1 1    4   18   25 o   19.113   4.8792   2.4413   1.7405   2.0159   1.8633   5.3537   4.8751   14.750   5.1373   23.476   8.2966 -8.726293 9.758328 
1 1 1    4   18   26 o   72.301   1.9919   54.100   2.1011   54.775   2.2982   50.667   5.1855   73.917   1.5546   70.685   3.6680 3.231857 3.983871 
1 1 1    4   18   27 o   17.473   4.3657   3.0327   1.8995   4.0923   2.0603  -2.9692   4.9034   19.594   5.1786   15.351   7.0299 4.242436 8.731447 
1 1 1    4   18   28 o   29.299   3.9519   8.7328   2.3157   8.7328   2.3157  ?   ?    29.299   3.9519  ?   ?       ?      ? 
1 1 1    4   18   29 o   65.074   2.2044   42.333   2.1841   42.076   2.4037   43.554   5.2312   64.740   1.8564   65.408   3.9989 -0.6678391 4.408802 
1 1 1    4   18   30 o   31.565   4.3030   10.362   2.0722   10.241   2.2876   10.917   4.8912   31.765   3.6008   31.364   7.8165 0.4011269 8.606024 
1 1 1    4   18   31 o   63.376   2.3335   42.313   2.3109   43.379   2.5837   38.050   5.1675   65.712   1.9659   61.041   4.2328 4.671593 4.667055 
1 1 1    4   18   32 o   45.941   3.1335   22.030   2.2436   22.292   2.4991   20.940   5.0935   47.009   2.6581   44.873   5.6755 2.136227 6.267083 
1 1 1    4   18   33 o   78.555   2.0103   63.172   2.5691   63.780   2.8980   60.939   5.5525   79.692   1.8182   77.419   3.5860 2.272392 4.020593 
1 1 1    4   18   34 o   19.022   5.1480   2.1571   2.2919   1.3941   2.5640   5.1916   5.1131   14.816   5.8571   23.228   8.4676 -8.412126 10.29590 
1 1 1    4   18   35 o   97.782   1.8251   97.191   2.9778   97.819   3.3885   95.062   6.2402   98.715   1.7163   96.850   3.2216 1.865448 3.650276 
1 1 1    4   18   36 o  100.594   1.8179  101.466   3.0385  100.984   3.4420  103.169   6.4681  100.297   1.7159  100.892   3.2055 -0.5956650 3.635833 
1 1 1    4   18   37 o   27.903   4.6555   5.4955   2.4037   2.5409   2.7054   16.572   5.2381   16.886   6.1590   38.919   6.9829 -22.03273 9.310968 
1 1 1    4   18   38 o   65.470   2.3886   42.472   2.6277   41.560   2.9798   45.662   5.5727   64.214   2.3202   66.726   4.1758 -2.512344 4.777107 
1 1 1    4   18   39 o   23.554   5.3170   4.1104   2.4888   2.4316   2.7956   10.524   5.4640   16.800   6.2419   30.308   8.6093 -13.50739 10.63401 
1 1 1    4   18   40 o   34.084   4.4897   10.708   2.5697   8.9967   2.9028   16.908   5.5250   29.041   5.1844   39.126   7.3314 -10.08497 8.979310 
1 1 1    4   18   41 o   24.134   5.3930   6.2470   2.6263   6.4678   2.9600   5.4299   5.6935   24.350   6.0880   23.918   8.9036 0.4319553 10.78602 
1 1 1    4   18   42 o   54.210   3.2952   32.655   2.8280   34.480   3.2077   26.284   5.9925   58.409   2.7459   50.012   5.9910 8.396442 6.590314 
1 1 1    4   18   43 o   36.896   4.7855   14.515   2.8466   14.313   3.2138   15.249   6.1331   37.319   4.3058   36.474   8.5477 0.8446999 9.570954 
1 1 1    4   18   44 o   38.730   4.6184   14.934   2.9371   13.894   3.3150   18.732   6.3341   36.704   4.5158   40.755   8.0577 -4.050762 9.236784 
1 1 1    4   18   45 o   26.448   5.5533   8.2232   2.9892   9.0162   3.3930   5.4738   6.3180   28.689   6.0969   24.206   9.2835 4.482542 11.10654 
1 1 1    4   18   46 o   52.172   3.6230   28.392   3.2147   28.357   3.6892   28.505   6.5530   52.702   3.5000   51.642   6.3447 1.060158 7.246085 
1 1 1    4   18   47 o   69.325   2.9700   51.279   3.4574   53.026   3.9801   45.908   6.9792   72.375   2.7497   66.275   5.2653 6.099495 5.940057 
1 1 1    4   18   48 o   33.952   5.7688   14.249   3.5310   15.526   3.9997   9.7366   7.5172   38.590   5.1823   29.315   10.308 9.275278 11.53757 
1 1 1    4   18   49 o   26.839   6.5039   6.4178   3.6541   4.7181   4.1363   12.460   7.7984   21.558   7.6398   32.121   10.528 -10.56229 13.00786 
1 1 1    4   18   50 o   47.541   4.9807   25.702   3.6748   26.461   4.1698   23.063   7.7757   50.698   4.1124   44.385   9.0729 6.313869 9.961416 
1 1 1    4   18   51 o   50.936   4.3671   28.087   3.6862   28.459   4.2066   26.858   7.6511   52.608   3.9980   49.264   7.7654 3.344471 8.734182 
1 1 1    4   18   52 o   37.412   5.5595   14.603   3.5801   13.382   4.0893   18.608   7.4086   35.514   5.7573   39.311   9.5124 -3.796848 11.11896 
1 1 1    4   18   53 o   69.035   3.2999   50.516   3.9385   51.592   4.5813   47.470   7.7100   71.161   3.2190   66.910   5.7615 4.251152 6.599751 
1 1 1    4   18   54 o   33.461   7.0710   13.845   4.7582   13.862   5.4958   13.793   9.5090   34.348   8.1185   32.575   11.580 1.773502 14.14198 
1 1 1    4   18   55 o   32.972   7.2246   12.656   4.7148   10.701   5.4393   18.564   9.4556   29.531   8.6557   36.413   11.570 -6.881945 14.44926 
1 1 1    4   18   56 f   31.269   6.9984   12.712   4.8107   13.744   5.5921   9.7759   9.4356   33.878   8.3060   28.661   11.266 5.217251 13.99671 
1 1 1    4   18   57 o   37.974   6.7699   14.360   4.8243   8.9715   5.5731   30.469   9.6358   27.151   8.9000   48.798   10.204 -21.64682 13.53988 
1 1 1    4   18   58 o   23.418   6.8845   4.8435   4.9405   4.9205   5.7898   4.6370   9.4756   22.329   8.8097   24.506   10.582 -2.176798 13.76898 
1 1 1    4   18   59 o   21.421   9.9807  -2.9354   10.423  -2.9354   10.423  ?   ?    21.421   9.9807  ?   ?       ?      ? 
1 1 1    4   19    0 o   62.452   3.6715   39.512   4.3807   43.348   7.2869   37.342   5.4818   64.608   5.7245   60.295   4.5988 0.000000 0.000000 
1 1 1    4   19    1 o   73.890   2.1795   55.092   3.2207   55.852   4.5547   54.333   4.5547   74.404   3.0608   73.376   3.1037 1.027580 4.359043 
1 1 1    4   19    2 o   66.655   2.3366   44.912   3.1132   46.471   4.3920   43.338   4.4135   67.832   3.2374   65.478   3.3702 2.353554 4.673207 
1 1 1    4   19    3 o   60.071   2.5339   36.514   3.0436   35.558   4.2595   37.511   4.3506   59.265   3.5936   60.876   3.5733 -1.610634 5.067775 
1 1 1    4   19    4 o   27.945   5.0937   8.5072   2.8710   9.0646   4.0386   7.9377   4.0822   28.871   7.0464   27.019   7.3575 1.851854 10.18744 
1 1 1    4   19    5 o   49.848   2.9550   25.272   2.9447   25.386   4.1083   25.152   4.2229   49.977   4.1102   49.719   4.2467 0.2579575 5.910079 
1 1 1    4   19    6 o   14.728   4.6672  -1.5906   2.8589  -0.8273   3.9782  -2.4058   4.1114   15.239   6.7162   14.216   6.4826 1.022338 9.334434 
1 1 1    4   19    7 o   23.914   5.1637   5.7384   2.8833   2.6997   4.0018   9.0188   4.1579   19.081   7.3718   28.747   7.2326 -9.665510 10.32738 
1 1 1    4   19    8 o   91.263   1.9526   83.941   3.5630   84.607   4.9920   83.249   5.0869   91.641   2.7237   90.884   2.7986 0.7572556 3.905189 
1 1 1    4   19    9 o   71.045   2.2528   51.123   3.1912   55.277   4.4903   46.883   4.5361   74.002   3.0339   68.087   3.3311 5.915092 4.505649 
1 1 1    4   19   10 o   76.554   2.1765   59.316   3.3242   63.185   4.6596   55.305   4.7439   79.135   2.9441   73.974   3.2065 5.160286 4.353062 
1 1 1    4   19   11 o   57.478   2.6869   33.556   3.0829   33.814   4.2411   33.267   4.4892   57.741   3.6725   57.216   3.9230 0.5251045 5.373750 
1 1 1    4   19   12 o   55.969   2.7756   31.734   3.1016   29.873   4.2419   33.872   4.5467   54.214   3.9121   57.723   3.9384 -3.508495 5.551203 
1 1 1    4   19   13 o   83.196   2.1056   69.694   3.4924   67.673   4.7258   72.126   5.1838   81.895   2.8853   84.497   3.0674 -2.602203 4.211180 
1 1 1    4   19   14 o  104.733   1.9351  110.370   4.0442  107.463   5.5089  113.767   5.9560  103.262   2.6675  106.204   2.8040 -2.942513 3.870146 
1 1 1    4   19   15 o  101.355   1.9591  103.579   3.9634  103.227   5.4333  103.979   5.7944  101.197   2.6845  101.512   2.8540 -0.3152008 3.918178 
1 1 1    4   19   16 o   50.636   3.1637   25.841   3.1809   22.555   4.2228   30.149   4.8362   46.964   4.4958   54.309   4.4525 -7.344906 6.327492 
1 1 1    4   19   17 o   21.306   5.4572   4.1121   3.0959   5.8016   4.1170   1.9136   4.6965   23.511   7.6495   19.101   7.7852 4.409868 10.91436 
1 1 1    4   19   18 o   21.873   5.5619   4.4160   3.1027   3.4819   4.1631   5.5831   4.6535   20.233   7.5972   23.513   8.1255 -3.279572 11.12388 
1 1 1    4   19   19 o   42.267   3.7743   18.501   3.1714   18.926   4.2899   17.989   4.7094   42.886   5.0015   41.647   5.6539 1.238384 7.548671 
1 1 1    4   19   20 o   93.173   2.0562   87.495   3.8242   84.856   5.2188   90.555   5.6197   91.678   2.8463   94.668   2.9681 -2.989174 4.112309 
1 1 1    4   19   21 o   51.453   3.2202   27.495   3.2680   30.673   4.4612   23.814   4.8008   54.833   4.0680   48.074   4.9931 6.758297 6.440484 
1 1 1    4   19   22 o   17.921   4.7768   1.4396   1.6304   0.8879   1.7330   5.6873   4.8084   12.175   4.8147   23.667   8.2517 -11.49222 9.553656 
1 1 1    4   19   23 o   68.085   2.1539   48.316   2.2382   49.131   2.4797   44.729   5.1998   69.951   1.7725   66.219   3.9262 3.731750 4.307783 
1 1 1    4   19   24 o   25.257   4.9990   6.0332   2.2011   5.3465   2.4480   8.9315   5.0295   22.251   5.5204   28.264   8.3358 -6.012728 9.998015 
1 1 1    4   19   25 o   49.152   3.0149   25.993   2.4335   27.078   2.7820   22.456   5.0218   51.793   2.6857   46.510   5.3986 5.282829 6.029782 
1 1 1    4   19   26 o   49.250   2.8597   25.722   1.9051   26.092   2.0544   23.454   5.0904   50.946   2.0162   47.554   5.3522 3.391991 5.719409 
1 1 1    4   19   27 o   70.326   2.1083   50.680   2.1498   50.982   2.3446   49.084   5.3872   71.276   1.6448   69.377   3.8826 1.898842 4.216581 
1 1 1    4   19   28 o   23.557   4.6571   6.3629   1.9734   6.8561   2.1335   3.4419   5.1923   25.886   4.1210   21.228   8.3530 4.658342 9.314213 
1 1 1    4   19   29 o   36.066   4.0636   13.160   2.0673   12.857   2.2464   14.836   5.2834   35.605   3.1547   36.527   7.4898 -0.9226723 8.127114 
1 1 1    4   19   30 o   14.500   4.5929  -0.2107   2.1136   0.1110   2.3018  -1.9406   5.3378   12.359   5.2726   16.641   7.5219 -4.281899 9.185838 
1 1 1    4   19   31 o   31.981   3.7037   10.437   2.3690   10.437   2.3690  ?   ?    31.981   3.7037  ?   ?       ?      ? 
1 1 1    4   19   32 o   83.097   2.0554   69.541   2.6003   69.349   2.8641   70.443   6.2026   83.097   1.7233   83.096   3.7322 0.1258850E-02 4.110839 
1 1 1    4   19   33 o   41.575   3.6041   16.848   2.2930   16.283   2.5142   19.642   5.5907   40.078   3.1367   43.072   6.4899 -2.994320 7.208202 
1 1 1    4   19   34 o   35.590   4.4118   12.311   2.3445   11.647   2.5650   15.681   5.7793   33.792   3.7952   37.387   7.9656 -3.594601 8.823551 
1 1 1    4   19   35 o   43.167   3.8049   18.880   2.5038   18.591   2.7547   20.250   6.0043   42.800   3.2182   43.535   6.8959 -0.7354889 7.609859 
1 1 1    4   19   36 o   26.263   5.1481   8.2999   2.6450   9.2889   2.9186   3.7543   6.2571   29.948   4.8727   22.578   9.0702 7.370148 10.29623 
1 1 1    4   19   37 o   94.082   2.1621   87.435   3.2466   85.920   3.6146   93.757   7.3850   92.423   1.9555   95.742   3.8567 -3.319641 4.324119 
1 1 1    4   19   38 o   47.753   4.3015   26.279   2.9733   27.507   3.3194   21.291   6.6877   52.028   3.1901   43.478   7.9898 8.550327 8.603099 
1 1 1    4   19   39 o  115.437   2.0541  133.847   3.9193  132.834   4.4290  137.505   8.4156  114.894   1.9274  115.980   3.6280 -1.086205 4.108223 
1 1 1    4   19   40 o   36.416   5.2947   16.121   3.1204   17.207   3.5247   12.185   6.7095   40.845   4.3148   31.986   9.6706 8.858465 10.58948 
1 1 1    4   19   41 o   24.510   6.1166   5.5137   3.2112   4.7356   3.6173   8.4072   6.9756   21.294   7.1702   27.726   9.9116 -6.432343 12.23325 
1 1 1    4   19   42 o   55.986   3.7009   34.199   3.3874   35.475   3.8665   29.984   7.0257   59.055   3.2736   52.917   6.6384 6.138069 7.401721 
1 1 1    4   19   43 o   50.151   3.9384   24.903   3.3853   23.486   3.8500   29.732   7.1081   47.802   4.0271   52.500   6.7696 -4.698563 7.876865 
1 1 1    4   19   44 f   29.436   5.6776   10.601   3.2854   11.691   3.7773   7.2159   6.6583   32.751   5.9894   26.120   9.6472 6.631083 11.35526 
1 1 1    4   19   45 o   29.333   5.8509  10.0000   3.3454   10.297   3.8785   9.1391   6.6123   30.446   6.5569   28.219   9.6921 2.226875 11.70171 
1 1 1    4   19   46 o   88.370   2.3856   79.273   3.6891   78.793   4.2815   80.654   7.2689   88.291   2.4247   88.449   4.1091 -0.1577454 4.771129 
1 1 1    4   19   47 o   24.583   5.6677   7.1054   3.4082   9.1337   3.9648   1.3646   6.6702   28.448   7.0057   20.718   8.9113 7.729153 11.33538 
1 1 1    4   19   48 o   87.498   3.3002   79.969   4.7256   80.181   5.3426   79.208   10.130   88.783   3.0088   86.213   5.8747 2.569061 6.600391 
1 1 1    4   19   49 o   22.541   6.4691   4.5736   4.2919   5.8514   4.8157  -0.3594   9.4623   23.073   8.2367   22.008   9.9777 1.065262 12.93820 
1 1 1    4   19   50 o   56.660   5.0674   33.583   4.4728   32.079   4.9379   40.458   10.557   55.308   4.4640   58.011   9.0988 -2.702595 10.13488 
1 1 1    4   19   51 o   24.455   7.1748   3.8530   4.4546   2.5378   4.8717   10.563   11.004   19.286   7.9061   29.624   11.975 -10.33822 14.34969 
1 1 1    4   19   52 o   22.904   6.7014   4.7122   4.4400   5.7425   4.8375  -0.7941   11.184   22.810   8.2440   22.998   10.567 -0.1884670 13.40272 
1 1 1    4   19   53 o   33.894   7.4796   11.426   4.5110   8.7472   4.9408   24.843   11.057   26.831   8.3368   40.958   12.421 -14.12671 14.95918 
1 1 1    4   19   54 o   24.898   9.9577   6.5348   7.4937   6.5348   7.4937  ?   ?    24.898   9.9577  ?   ?       ?      ? 
1 1 1    4   20    0 o   16.813   6.8158   2.3268   4.0868   7.7006   5.9056  -2.6118   5.6613   21.957   11.038   11.668   7.9992 0.000000 0.000000 
1 1 1    4   20    1 o   62.096   2.4764   39.182   3.0754   39.572   4.3508   38.792   4.3476   62.410   3.4857   61.782   3.5185 0.6272087 4.952763 
1 1 1    4   20    2 o   74.440   2.1906   56.101   3.2606   55.590   4.5567   56.637   4.6678   74.100   3.0747   74.780   3.1210 -0.6806946 4.381150 
1 1 1    4   20    3 o   30.230   4.9229   10.043   2.9676   6.9369   4.1037   13.448   4.2965   25.167   7.5539   35.294   6.3150 -10.12637 9.845833 
1 1 1    4   20    4 o   91.350   1.9845   84.360   3.6234   86.147   5.0697   82.494   5.1807   92.360   2.7445   90.340   2.8673 2.020180 3.969100 
1 1 1    4   20    5 o   68.287   2.3800   47.352   3.2445   47.839   4.4699   46.808   4.7168   68.692   3.2536   67.882   3.4743 0.8094254 4.759901 
1 1 1    4   20    6 o   31.836   4.8687   11.246   3.0089   12.659   4.1181   9.6275   4.4071   34.252   6.2427   29.420   7.4729 4.832418 9.737315 
1 1 1    4   20    7 o   44.515   3.4254   20.222   3.0316   17.529   4.0828   23.530   4.5261   41.215   4.9531   47.816   4.7329 -6.600983 6.850771 
1 1 1    4   20    8 o   32.038   4.8745   11.393   3.0299   12.866   4.1431   9.7005   4.4424   34.547   6.2233   29.529   7.5041 5.018263 9.748931 
1 1 1    4   20    9 o   79.065   2.1631   63.146   3.4152   61.161   4.6749   65.418   5.0011   77.751   3.0063   80.379   3.1110 -2.627586 4.326208 
1 1 1    4   20   10 o   47.725   3.2456   23.439   3.0893   24.045   4.2502   22.760   4.4983   48.435   4.3875   47.015   4.7838 1.419647 6.491168 
1 1 1    4   20   11 o   57.872   2.7236   34.197   3.1467   35.630   4.3877   32.679   4.5153   59.163   3.7082   56.581   3.9901 2.581841 5.447180 
1 1 1    4   20   12 o   95.488   1.9713   91.863   3.7594   87.224   5.1538   97.138   5.4959   92.924   2.7731   98.053   2.8025 -5.128395 3.942626 
1 1 1    4   20   13 o   24.637   5.4889   6.5949   3.0308   7.1958   4.1694   5.9217   4.4134   25.573   7.6016   23.700   7.9200 1.873018 10.97778 
1 1 1    4   20   14 o   39.520   4.0542   16.794   3.0610   19.011   4.1532   14.158   4.5290   42.919   4.8384   36.121   6.5066 6.797512 8.108429 
1 1 1    4   20   15 f   99.095   1.9744   99.184   3.9026   98.085   5.3150  100.469   5.7486   98.536   2.6970   99.654   2.8843 -1.118355 3.948780 
1 1 1    4   20   16 o   95.948   2.0183   93.319   3.8630   96.230   5.3290   90.095   5.6078   97.575   2.7307   94.321   2.9727 3.253952 4.036554 
1 1 1    4   20   17 o   46.447   3.5318   22.651   3.2328   25.009   4.3851   19.844   4.7847   49.299   4.4475   43.594   5.4877 5.704826 7.063645 
1 1 1    4   20   18 o   70.278   2.4666   50.138   3.4589   48.276   4.7037   52.330   5.1041   68.888   3.4140   71.668   3.5609 -2.780663 4.933151 
1 1 1    4   20   19 o   59.677   2.8629   36.412   3.4113   35.350   4.6658   37.631   5.0000   58.771   3.9695   60.582   4.1266 -1.810551 5.725888 
1 1 1    4   20   20 o   71.260   2.5265   51.643   3.5967   49.865   4.9446   53.640   5.2413   69.975   3.5331   72.546   3.6124 -2.570358 5.052988 
1 1 1    4   20   21 o   95.981   2.1231   93.324   4.0740   93.529   5.6870   93.107   5.8389   96.107   2.9587   95.854   3.0457 0.2528534 4.246204 
1 1 1    4   20   22 o   58.304   3.0792   35.135   3.5640   38.651   4.9420   31.324   5.1447   61.477   4.0194   55.132   4.6659 6.345398 6.158372 
1 1 1    4   20   23 o   49.440   3.6012   25.320   3.5511   25.332   4.8501   25.305   5.2138   49.518   4.8973   49.363   5.2811 0.1550713 7.202339 
1 1 1    4   20   24 f   82.630   2.4298   69.576   4.0042   72.781   5.5493   66.094   5.7836   84.682   3.2766   80.579   3.5888 4.102585 4.859544 
1 1 1    4   20   25 o   48.067   3.2074   24.903   2.1974   25.435   2.3999   22.143   5.4658   50.229   2.3890   45.905   5.9534 4.323307 6.414839 
1 1 1    4   20   26 o   86.906   2.0335   76.001   2.9041   75.661   3.2765   77.247   6.2717   86.755   1.8884   87.057   3.6021 -0.3025589 4.067035 
1 1 1    4   20   27 o   78.817   2.2135   60.713   2.8811   58.985   3.2388   67.266   6.3068   76.543   2.1157   81.092   3.8887 -4.549034 4.426953 
1 1 1    4   20   28 o   33.208   4.7755   13.155   1.9186   13.479   2.0260   10.333   5.9713   36.499   2.7755   29.917   9.1388 6.582012 9.550944 
1 1 1    4   20   29 o   39.359   4.1812   15.422   2.0340   15.084   2.1576   18.122   6.0984   38.601   2.7948   40.117   7.8816 -1.516644 8.362448 
1 1 1    4   20   30 o   28.702   5.0660   9.4291   2.1395   9.6411   2.2748   7.8045   6.2979   30.703   3.7044   26.701   9.4305 4.002184 10.13201 
1 1 1    4   20   31 o   19.328   5.4132   2.5958   2.2525   2.4616   2.4033   3.5658   6.4594   16.247   5.8168   22.408   9.1311 -6.161198 10.82642 
1 1 1    4   20   32 o   25.329   5.5376   6.1499   2.3926   5.7333   2.5812   8.6921   6.3769   22.902   5.6605   27.756   9.5195 -4.854254 11.07526 
1 1 1    4   20   33 o   22.464   5.6134   4.6697   2.5087   4.5016   2.7224   5.6166   6.4604   20.442   6.1559   24.487   9.3885 -4.044340 11.22676 
1 1 1    4   20   34 o   26.206   5.7092   6.8597   2.6761   6.4574   2.9273   8.9073   6.6040   24.253   6.0486   28.160   9.6847 -3.907175 11.41832 
1 1 1    4   20   35 o   27.086   5.6653   8.1745   2.7922   8.3195   3.0595   7.4519   6.8313   27.638   5.7276   26.534   9.7763 1.104101 11.33053 
1 1 1    4   20   36 o   26.903   5.9275   6.3569   2.8722   5.0643   3.1602   12.495   6.8862   21.559   6.6610   32.246   9.8067 -10.68666 11.85500 
1 1 1    4   20   37 o   44.620   4.4736   21.109   3.0504   20.850   3.4015   22.172   6.8940   45.106   3.7705   44.133   8.1140 0.9734344 8.947271 
1 1 1    4   20   38 o   20.752   5.8951   1.5720   3.1796   0.0047   3.5748   7.5072   6.9568   14.960   6.4802   26.544   9.8497 -11.58342 11.79017 
1 1 1    4   20   39 o   36.364   5.7243   15.183   3.5713   15.338   4.0690   14.664   7.4519   38.183   5.3282   34.545   10.133 3.637691 11.44865 
1 1 1    4   20   40 o   67.782   3.3455   46.126   3.9045   44.530   4.4689   51.273   8.0262   66.044   3.3833   69.520   5.7726 -3.476120 6.691007 
1 1 1    4   20   41 o   72.621   3.7867   53.138   4.4170   51.548   4.9237   59.690   9.9961   71.017   3.4666   74.226   6.7335 -3.209686 7.573493 
1 1 1    4   20   42 o   28.449   7.0258   7.9901   4.2745   6.1383   4.8466   14.474   9.0686   23.623   8.2799   33.274   11.353 -9.650562 14.05162 
1 1 1    4   20   43 o   16.736   5.4775  -2.7494   4.2743   0.3365   4.9048 -12.4918   8.7149   17.202   7.5211   16.271   7.9652 0.9301605 10.95499 
1 1 1    4   20   44 o   15.910   5.4044  -5.4693   4.2627  -5.1669   4.9334  -6.3600   8.4680   13.649   6.5161   18.170   8.6239 -4.521432 10.80880 
1 1 1    4   20   45 o   50.739   5.3572   28.657   4.4870   28.000   5.1512   30.722   9.1353   51.437   5.0073   50.041   9.4723 1.396347 10.71433 
1 1 1    4   20   46 o   40.687   6.3656   17.115   4.3785   14.063   4.9400   28.300   9.4556   34.716   7.3410   46.658   10.401 -11.94222 12.73111 
1 1 1    4   20   47 o   26.246   6.4936   8.8300   4.4422   10.989   4.9904   0.5914   9.7492   30.087   8.1089   22.406   10.144 7.681574 12.98711 
1 1 1    4   20   48 o   40.672   7.2617   18.226   5.3916   13.655   6.2360   31.757   10.730   32.933   9.1470   48.410   11.281 -15.47668 14.52338 
1 1 1    4   21    0 o   48.261   5.1404   26.462   4.3145   20.973   6.5795   30.602   5.7147   42.526   8.7548   53.995   5.3895 0.000000 0.000000 
1 1 1    4   21    1 o   59.748   2.5997   36.424   3.1033   37.597   4.3418   35.199   4.4372   60.763   3.5727   58.732   3.7775 2.031242 5.199375 
1 1 1    4   21    2 o   27.315   5.2477   8.3454   2.9714   9.6914   4.1565   6.9386   4.2495   29.526   7.1126   25.103   7.7178 4.423571 10.49546 
1 1 1    4   21    3 o   41.756   3.6321   18.182   2.9957   14.859   4.1976   21.631   4.2767   37.716   5.5647   45.796   4.6693 -8.080410 7.264206 
1 1 1    4   21    4 o   47.606   3.2503   23.486   3.0608   27.513   4.3454   19.520   4.3120   51.798   4.1945   43.414   4.9661 8.384079 6.500521 
1 1 1    4   21    5 o   56.193   2.7837   32.296   3.1263   33.773   4.4338   30.835   4.4086   57.496   3.8558   54.889   4.0160 2.606953 5.567316 
1 1 1    4   21    6 o   17.996   5.2132   1.6888   2.9936   1.6973   4.2486   1.6805   4.2188   18.028   7.3856   17.964   7.3596 0.6370163E-01 10.42645 
1 1 1    4   21    7 o   40.485   3.9545   17.167   3.1977   17.966   4.4935   16.347   4.5514   41.497   5.4144   39.473   5.7652 2.023075 7.909011 
1 1 1    4   21    8 o   80.264   2.2420   65.400   3.5963   68.662   5.1075   62.193   5.0647   82.274   3.1040   78.254   3.2360 4.019913 4.484042 
1 1 1    4   21    9 o   31.302   5.2095   11.014   3.2297   13.055   4.5563   8.9538   4.5789   34.433   6.8594   28.172   7.8424 6.260897 10.41897 
1 1 1    4   21   10 o   28.239   5.4764   9.0197   3.2395   10.910   4.5200   7.0230   4.6453   31.213   7.3531   25.265   8.1177 5.947996 10.95285 
1 1 1    4   21   11 o   50.547   3.2977   26.295   3.3233   23.563   4.5625   29.383   4.8505   47.720   4.7805   53.374   4.5438 -5.654755 6.595418 
1 1 1    4   21   12 o   59.934   2.8492   36.866   3.4081   37.809   4.7102   35.830   4.9375   60.795   3.8738   59.074   4.1791 1.721165 5.698343 
1 1 1    4   21   13 o   64.343   2.6931   42.454   3.4525   46.216   4.8530   38.600   4.9126   67.311   3.6049   61.376   4.0021 5.935661 5.386273 
1 1 1    4   21   14 o   61.842   2.8495   39.221   3.5089   39.313   4.7507   39.111   5.2049   61.995   3.8315   61.689   4.2187 0.3059654 5.698946 
1 1 1    4   21   15 o   40.525   4.7178   19.264   3.4552   26.968   4.7105   10.291   5.0837   51.076   4.6112   29.974   8.2320 21.10168 9.435534 
1 1 1    4   21   16 o   31.939   5.1568   11.944   3.4770   17.223   4.7010   5.5673   5.1663   40.403   5.8177   23.476   8.5161 16.92625 10.31361 
1 1 1    4   21   17 o   46.571   3.9247   22.655   3.6373   19.765   4.9473   26.054   5.3660   43.292   5.7138   49.851   5.3821 -6.558765 7.849473 
1 1 1    4   21   18 o   19.618   5.7202   2.0247   3.6852   3.5870   5.0553   0.2529   5.3835   20.991   8.2477   18.245   7.9283 2.745874 11.44038 
1 1 1    4   21   19 o   25.770   6.1522   7.3420   3.7651   6.7948   5.2104   7.9399   5.4468   24.984   8.6013   26.555   8.7986 -1.571356 12.30439 
1 1 1    4   21   20 o   46.581   4.1397   22.924   3.8548   21.963   5.3843   23.935   5.5212   45.556   5.9096   47.606   5.7989 -2.050148 8.279486 
1 1 1    4   21   21 o   34.456   5.8362   13.637   3.9737   14.131   5.5734   13.127   5.6672   35.183   8.0853   33.728   8.4186 1.454990 11.67246 
1 1 1    4   21   22 o   70.274   3.0481   50.762   4.2782   47.231   5.9423   54.562   6.1644   67.703   4.3885   72.844   4.2312 -5.140594 6.096103 
1 1 1    4   21   23 o   40.401   5.3354   18.044   4.2157   16.081   5.8946   20.100   6.0314   37.610   8.0693   43.192   6.9822 -5.581779 10.67077 
1 1 1    4   21   24 o   76.983   3.0549   61.066   4.7018   60.550   6.5507   61.614   6.7527   76.674   4.2718   77.293   4.3683 -0.6195602 6.109814 
1 1 1    4   21   25 o   53.877   4.2656   30.746   4.5898   29.134   6.2941   32.577   6.7076   52.386   6.0075   55.368   6.0574 -2.982010 8.531213 
1 1 1    4   21   26 o   27.997   6.6783   8.7343   4.6653   12.422   6.4737   4.7502   6.7291   32.282   9.4369   23.711   9.4523 8.570431 13.35669 
1 1 1    4   21   27 o   53.045   4.6352   29.966   4.8945   26.797   6.5772   33.898   7.3272   49.913   6.5886   56.177   6.5215 -6.264305 9.270404 
1 1 1    4   21   28 o   30.047   6.9711   10.304   4.9844   6.7455   6.8348   14.346   7.2848   25.724   9.7165   34.371   9.9988 -8.646866 13.94225 
1 1 1    4   21   29 o   34.411   6.7761   13.941   4.9883   9.4969   6.7617   19.247   7.3888   28.625   9.8033   40.197   9.3573 -11.57190 13.55225 
1 1 1    4   21   30 o   78.630   3.4331   64.486   5.3981   63.811   7.5552   65.191   7.7153   78.227   4.8290   79.033   4.8811 -0.8063126 6.866185 
1 1 1    4   21   31 o   77.622   2.7536   62.897   3.4196   63.593   3.8407   60.232   7.5110   79.320   2.4210   75.924   4.9464 3.396439 5.507102 
1 1 1    4   21   32 o   46.500   5.9152   31.840   3.7672   35.521   4.1506   14.627   8.9751   58.940   3.5210   34.060   11.294 24.87945 11.83049 
1 1 1    4   21   33 o   63.670   3.8616   38.998   4.1643   35.888   4.6906   50.568   9.0485   59.026   3.9733   68.314   6.6228 -9.287998 7.723260 
1 1 1    4   21   34 o   15.204   5.1744  -5.8519   4.1518  -4.0816   4.7807 -11.2840   8.3746   14.018   6.5894   16.390   7.9798 -2.372286 10.34883 
1 1 1    4   21   35 o   26.598   6.0958   2.1703   4.0295  -3.5867   4.6313   20.106   8.1744   13.947   6.5412   39.250   10.288 -25.30272 12.19159 
1 1 1    4   21   36 o   47.256   5.1887   19.190   4.2203   10.146   4.8542   47.191   8.5414   29.103   8.0660   65.408   6.5293 -36.30536 10.37747 
1 1 1    4   21   37 o   26.993   6.5054   8.9836   4.2674   10.511   5.0316   5.0708   8.0543   29.649   8.2103   24.336   10.093 5.312765 13.01075 
1 1 1    4   21   38 o   36.881   6.4008   17.095   4.4563   17.672   5.3231   15.742   8.1477   39.357   7.0144   34.404   10.709 4.953232 12.80169 
1 1 1    4   21   39 o   26.875   7.1032   8.5617   5.0257   7.6150   6.4013   10.083   8.1143   25.492   9.4504   28.258   10.607 -2.765623 14.20650 
1 1 1    4   21   40 o   27.647   6.9461   9.5265   5.1858   13.199   6.7657   4.2967   8.0743   31.911   9.7237   23.384   9.9219 8.527445 13.89224 
1 1 1    4   21   41 o   43.348   7.4845   25.016   6.4462   23.008   9.4756   26.745   8.7950   40.910   11.240   45.785   9.8856 -4.874493 14.96892 
1 1 1    4   22    0 o   83.673   3.5425   72.350   5.8698   77.940   8.3145   66.796   8.2878   87.035   4.8073   80.311   5.2046 0.000000 0.000000 
1 1 1    4   22    1 o   68.860   2.8378   48.740   3.9081   48.918   5.5537   48.565   5.5006   68.979   4.0256   68.741   4.0010 0.2384720 5.675676 
1 1 1    4   22    2 o   79.671   2.6206   64.992   4.1751   64.708   5.9449   65.269   5.8650   79.482   3.7397   79.860   3.6721 -0.3778305 5.241171 
1 1 1    4   22    3 o   39.463   5.1600   17.367   3.9285   12.559   5.4522   22.558   5.6653   32.922   8.2817   46.003   6.1575 -13.08080 10.31995 
1 1 1    4   22    4 o   41.086   4.9449   18.567   3.9626   19.434   5.4963   17.629   5.7182   42.566   6.4562   39.605   7.4917 2.960926 9.889776 
1 1 1    4   22    5 o   31.152   6.1015   11.337   3.9290   11.273   5.4296   11.407   5.6927   31.109   8.4914   31.194   8.7641 -0.8467865E-01 12.20307 
1 1 1    4   22    6 o   33.591   5.9135   13.090   3.9629   12.286   5.5410   13.931   5.6700   32.483   8.4500   34.698   8.2750 -2.214828 11.82698 
1 1 1    4   22    7 f   27.725   8.8855   8.8410   5.5682   8.8410   5.5682  ?   ?    27.725   8.8855  ?   ?       ?      ? 
1 1 1    4   22    8 o   18.004   5.6070  -0.5367   3.9664   1.0539   5.5697  -2.1733   5.6498   19.146   8.1859   16.861   7.6645 2.285475 11.21397 
1 1 1    4   22    9 o   51.830   3.8271   28.230   3.9555   31.051   5.6621   25.541   5.5282   54.456   5.1988   49.204   5.6177 5.252174 7.654103 
1 1 1    4   22   10 o   30.315   6.1433   10.741   3.9189   10.225   5.6394   11.223   5.4499   29.598   8.8493   31.033   8.5235 -1.435717 12.28661 
1 1 1    4   22   11 o   36.475   5.7534   15.420   4.0956   13.478   5.9712   17.145   5.6282   33.893   8.7511   39.057   7.4717 -5.164268 11.50684 
1 1 1    4   22   12 o   52.589   4.0782   29.270   4.2878   29.161   6.1384   29.374   5.9919   52.451   5.8516   52.728   5.6819 -0.2768898 8.156314 
1 1 1    4   22   13 o   36.511   6.0244   15.603   4.3505   18.447   6.1323   12.720   6.1729   40.277   7.8941   32.744   9.1026 7.532688 12.04882 
1 1 1    4   22   14 o   43.063   5.4168   20.891   4.5041   24.956   6.3822   16.858   6.3572   48.094   6.6352   38.033   8.5639 10.06107 10.83359 
1 1 1    4   22   15 o   60.770   4.0361   39.234   4.8875   42.001   6.8235   36.320   7.0040   63.154   5.4022   58.386   5.9980 4.767563 8.072174 
1 1 1    4   22   16 o   62.450   3.9516   41.316   4.9207   44.597   6.9372   37.993   6.9809   65.105   5.3277   59.795   5.8374 5.309837 7.903124 
1 1 1    4   22   17 o   44.698   5.5419   22.463   4.8509   23.497   6.9080   21.457   6.8135   46.153   7.4839   43.244   8.1758 2.908596 11.08389 
1 1 1    4   22   18 o   41.760   6.0500   20.308   4.8881   22.932   6.9438   17.730   6.8822   44.840   8.0337   38.680   9.0483 6.160156 12.10010 
1 1 1    4   22   19 o   50.869   6.1330   30.288   5.7128   31.839   7.1266   27.499   9.5557   54.345   6.5568   47.392   10.366 6.952522 12.26606 
1 1 1    4   22   20 o   61.022   5.5501   41.071   6.7431   37.002   9.0552   46.137   10.103   57.656   7.8528   64.387   7.8454 -6.731277 11.10028 
1 1 1    4   22   21 o   42.986   7.5110   23.831   6.7014   31.330   9.2554   15.568   9.7158   51.355   9.3578   34.618   11.751 16.73705 15.02196 
1 1 1    4   22   22 o   32.823   7.7408   13.782   6.5851   20.006   8.7616   5.7034   9.9828   39.360   10.806   26.286   11.087 13.07456 15.48163 
1 1 1    4   22   23 o   80.641   4.5472   71.440   7.2376   72.468   9.5690   70.066   11.064   81.942   5.8389   79.341   6.9723 2.601280 9.094311 
1 1 1    4   22   24 o   35.306   8.1132   17.025   6.4881   15.014   8.4880   19.852   10.063   33.304   10.984   37.308   11.944 -4.003181 16.22634 
1 1 1    4   22   25 o   26.633   7.1618   7.4471   5.9904   13.419   7.7206  -1.5868   9.4956   31.954   10.475   21.311   9.7689 10.64367 14.32357 
1 1 1    4   22   26 o   69.965   4.6135   53.674   6.4231   52.216   8.6215   55.492   9.6291   69.179   6.2313   70.750   6.8050 -1.570915 9.226944 
1 1 1    4   22   27 o   48.856   6.3644   28.363   6.0182   21.500   8.1677   36.514   8.9017   41.191   10.001   56.521   7.8747 -15.33007 12.72880 
1 1 1    4   22   28 o   32.298   7.4592   13.824   5.6338   15.681   7.4470   11.337   8.6148   34.829   10.102   29.768   10.977 5.061123 14.91848 
1 1 1    4   22   29 o   57.309   5.2359   37.347   5.9947   36.154   8.2478   38.683   8.7282   56.431   7.3079   58.187   7.5002 -1.755688 10.47180 
1 1 1    4   22   30 o   29.326   7.6032   11.231   5.9560   13.640   8.1210   8.4280   8.7616   31.764   10.744   26.889   10.762 4.874554 15.20647 
1 1 1    4   22   31 o   33.046   7.2623   14.795   5.7519   19.939   7.7073   8.3279   8.6415   39.309   9.8213   26.783   10.701 12.52581 14.52456 
1 1 1    4   22   32 o   63.390   4.7296   47.261   6.6961  127.654   10.350 -10.6167   8.7816  109.903   4.7086   16.877   8.2039 93.02597 9.459143 
1 1 1    4   23    0 o   83.538   6.5494   74.470   10.810   74.470   10.810   74.470   10.810   83.538   6.5494   83.538   6.5494 0.000000 0.000000 
1 1 1    4   23    1 o   55.315   6.7495   37.318   7.2489   42.233   10.356   32.597   10.150   59.988   8.6320   50.641   10.378 9.347137 13.49906 
1 1 1    4   23    2 o   37.945   8.3559   20.010   7.0206   20.626   9.7692   19.352   10.096   38.705   11.663   37.184   11.970 1.521221 16.71181 
1 1 1    4   23    3 o   65.530   5.5901   49.022   7.3120   46.938   9.9694   51.449   10.757   64.169   7.7680   66.890   8.0407 -2.720177 11.18015 
1 1 1    4   23    4 o   50.927   7.2912   32.683   7.1678   28.580   9.8226   37.355   10.483   47.028   10.684   54.826   9.9249 -7.798550 14.58245 
1 1 1    4   23    5 o   64.680   5.6449   48.116   7.2650   52.029   10.156   44.015   10.396   67.887   7.4802   61.472   8.4562 6.415184 11.28989 
1 1 1    4   23    6 o   36.775   8.1721   18.673   6.9187   22.755   9.4890   14.040   10.110   41.250   11.211   32.301   11.894 8.948269 16.34429 
1 1 1    4   23    7 o   38.638   7.9693   19.881   7.0332   11.518   9.7025   29.141   10.210   30.131   11.519   47.145   11.016 -17.01373 15.93851 
1 1 1    4   23    8 o   24.424   7.5017   3.6283   6.8121   2.7232   9.5223   4.5770   9.7492   23.788   10.440   25.060   10.776 -1.271927 15.00342 
1 1 1    4   23    9 o   24.900   7.4704   3.8462   6.7086   9.5824   9.6691  -1.4781   9.3155   28.495   11.340   21.305   9.7284 7.190371 14.94081 
1 1 1    4   23   10 o   22.991   7.0648  -0.0856   6.5675   9.0619   9.3622  -8.9485   9.2154   27.933   11.145   18.049   8.6854 9.883938 14.12952 
1 1 1    4   23   11 o   26.028   7.6209   6.1039   6.6341   10.657   9.5957   1.9352   9.1820   29.151   11.384   22.906   10.135 6.244390 15.24176 
1 1 1    4   23   12 o   30.692   7.8839   11.774   6.6722   18.671   9.5757   5.2663   9.3021   36.412   11.651   24.973   10.625 11.43896 15.76772 
1 1 1    4   23   13 o   64.454   5.4273   47.855   6.9739   44.022   9.8626   51.689   9.8626   61.480   8.0210   67.428   7.3135 -5.947842 10.85466 
1 1 1    4   23   14 o   44.701   7.5520   26.639   6.6977   30.596   9.5157   22.755   9.4289   48.802   10.092   40.600   11.238 8.201256 15.10405 
1 1 1    4   23   15 o   27.909   7.7623   9.0879   6.5037   5.0408   8.9485   13.620   9.4689   24.455   10.413   31.363   11.514 -6.907181 15.52465 
1 1 1    4   23   16 o   35.481   8.1300   17.757   6.5836   16.222   9.0219   19.505   9.6291   34.014   11.324   36.947   11.669 -2.932995 16.26009 
1 1 1    4   23   17 o   30.652   8.0525   12.762   6.6023   13.486   9.2354   12.005   9.4423   31.326   11.384   29.977   11.392 1.348209 16.10499 
1 1 1    4   23   18 o   25.155   7.3858   5.8579   6.2691   9.0752   8.5748   2.1634   9.1887   27.426   10.750   22.883   10.130 4.542633 14.77157 
1 1 1    4   23   19 o   27.877   7.7719   8.8722   6.6199   4.1659   9.3221   13.660   9.4022   24.208   10.475   31.545   11.484 -7.337229 15.54380 
1 1 1    5    0    0 o  244.961   3.8654  601.318   18.916  603.103   26.879  599.566   26.625  245.320   5.4844  244.602   5.4486 -0.000000 0.000000 
1 1 1    5    0    1 f  334.685   3.6695  1122.13   24.548  1113.45   34.491  1131.04   34.947  333.375   5.1757  335.996   5.2033 -0.000000 0.000000 
1 1 1    5    0    2 o   89.411   1.7076   80.169   3.0474   82.566   4.2987   77.747   4.3207   90.762   2.3717   88.060   2.4575 0.000000 0.000000 
1 1 1    5    0    3 o   16.826   4.8624   3.2121   2.2964   7.4092   3.1607  -1.4806   3.3421   24.412   7.4300   9.2409   6.2743 0.000000 0.000000 
1 1 1    5    0    4 o   91.776   1.6629   84.513   3.0442   87.698   4.2615   81.194   4.3503   93.554   2.2806   89.999   2.4207 0.000000 0.000000 
1 1 1    5    0    5 o   14.074   5.5712   2.3032   2.4466   0.6136   3.3480   4.2393   3.5840   11.230   7.1100   16.918   8.5790 0.000000 0.000000 
1 1 1    5    0    6 o  209.066   2.3669  437.619   9.8902  436.754   13.884  438.511   14.092  208.858   3.3256  209.275   3.3689 0.000000 0.000000 
1 1 1    5    0    7 o   14.589   5.4316   2.7421   2.3471   4.7676   3.1783   0.3125   3.4809   18.089   8.2001   11.089   7.1250 0.000000 0.000000 
1 1 1    5    0    8 o   83.054   2.0408   69.090   3.3321   70.200   5.1882   68.311   4.3471   83.595   3.1126   82.512   2.6402 0.000000 0.000000 
1 1 1    5    0    9 o   57.017   2.2363   32.609   2.5109   31.331   3.3085   34.346   3.8561   55.725   2.9866   58.309   3.3293 0.000000 0.000000 
1 1 1    5    0   10 o   19.235   5.0798   5.0310   2.4126   8.5086   3.2257   0.6160   3.6346   26.824   6.9720   11.646   7.3899 0.000000 0.000000 
1 1 1    5    0   11 o  121.474   1.7086  147.521   4.1324  150.539   6.1363  145.017   5.5901  122.604   2.5048  120.344   2.3245 -0.000000 0.000000 
1 1 1    5    0   12 o  109.150   1.6955  119.478   3.6888  116.946   5.3682  121.743   5.0776  108.044   2.4872  110.255   2.3049 -0.000000 0.000000 
1 1 1    5    0   13 o  324.548   3.5651  1054.83   23.126  1047.90   32.435  1062.00   32.982  323.465   5.0164  325.630   5.0671 0.000000 0.000000 
1 1 1    5    0   14 o  430.700   4.7039  1858.52   40.492  1841.72   56.708  1876.00   57.838  428.717   6.6172  432.682   6.6872 0.000000 0.000000 
1 1 1    5    0   15 o  273.834   3.0404  750.785   16.642  754.856   23.557  746.729   23.514  274.576   4.2921  273.091   4.3075 0.000000 0.000000 
1 1 1    5    0   16 o  320.627   3.5256  1029.39   22.595  1028.89   31.851  1029.90   32.059  320.550   4.9708  320.704   5.0010 0.000000 0.000000 
1 1 1    5    0   17 o  210.626   2.4098  444.093   10.143  444.055   14.204  444.132   14.489  210.619   3.3740  210.633   3.4415 0.000000 0.000000 
1 1 1    5    0   18 o  496.514   5.4142  2469.56   53.732  2453.64   75.449  2485.94   76.541  494.893   7.6268  498.135   7.6869 0.000000 0.000000 
1 1 1    5    0   19 o  341.943   3.7612  1170.65   25.708  1173.43   36.361  1167.87   36.352  342.350   5.3134  341.536   5.3248 0.000000 0.000000 
1 1 1    5    0   20 o  429.311   4.6886  1845.36   40.230  1829.81   56.333  1861.54   57.473  427.468   6.5927  431.154   6.6686 0.000000 0.000000 
1 1 1    5    0   21 o  233.007   2.6365  543.429   12.279  549.984   17.423  536.960   17.308  234.405   3.7185  231.610   3.7386 0.000000 0.000000 
1 1 1    5    0   22 o  147.009   1.9099  216.227   5.6037  218.800   8.1614  213.932   7.7077  147.833   2.7625  146.185   2.6382 -0.000000 0.000000 
1 1 1    5    0   23 o  545.221   5.9428  2977.38   64.757  2946.02   90.570  3010.17   92.624  542.288   8.3551  548.153   8.4532 0.000000 0.000000 
1 1 1    5    0   24 o  502.968   5.4861  2533.50   55.148  2508.61   77.170  2559.47   78.840  500.447   7.7142  505.489   7.8026 0.000000 0.000000 
1 1 1    5    0   25 o   68.936   2.2646   48.239   3.0719   51.097   4.1264   44.687   4.6009   71.300   2.9041   66.571   3.4757 0.000000 0.000000 
1 1 1    5    0   26 o  140.599   1.9323  198.045   5.4205  200.151   7.4814  195.718   7.8646  141.393   2.6477  139.805   2.8152 0.000000 0.000000 
1 1 1    5    0   27 o  631.002   6.8807  3988.48   86.744  3916.84  120.396  4065.81  125.088  625.124   9.6349  636.880   9.8256 0.000000 0.000000 
1 1 1    5    0   28 o  117.768   2.3032  139.282   5.2177  139.953   6.5632  138.130   8.6015  118.195   2.7799  117.342   3.6730 -0.000000 0.000000 
1 1 1    5    0   29 o  125.453   2.7279  157.723   6.8017  156.214   9.1887  159.551   10.116  124.805   3.6883  126.100   4.0202 0.000000 0.000000 
1 1 1    5    0   30 o  609.845   6.6512  3728.34   81.073  3699.82  113.692  3757.85  115.642  607.478   9.3627  612.212   9.4497 0.000000 0.000000 
1 1 1    5    0   31 o  174.820   3.0923  305.650   10.753  299.283   14.500  313.429   16.028  172.813   4.2009  176.826   4.5389 0.000000 0.000000 
1 1 1    5    0   32 o  299.587   3.3358  898.617   19.975  899.511   28.408  897.742   28.093  299.732   4.7416  299.441   4.6934 -0.000000 0.000000 
1 1 1    5    0   33 o  271.196   3.0548  736.164   16.553  729.956   23.037  742.790   23.800  270.017   4.2682  272.374   4.3716 0.000000 0.000000 
1 1 1    5    0   34 o  376.653   4.1474  1420.85   31.222  1413.00   43.773  1428.99   44.547  375.596   5.8303  377.710   5.9002 0.000000 0.000000 
1 1 1    5    0   35 o   52.165   3.5884   27.810   3.5748   27.225   4.5330   28.773   5.8138   51.594   4.4565   52.736   5.6254 0.000000 0.000000 
1 1 1    5    0   36 f   36.329   5.9352   14.991   3.6135   14.716   4.5135   15.481   6.0302   36.688   6.8176   35.969   9.7174 0.000000 0.000000 
1 1 1    5    0   37 o  299.084   3.3643  895.607   20.103  889.176   27.950  902.500   28.935  297.977   4.6926  300.191   4.8222 0.000000 0.000000 
1 1 1    5    0   38 o  128.208   2.1894  165.946   5.5111  172.017   7.2382  157.573   8.5008  131.050   2.7643  125.365   3.3959 0.000000 0.000000 
1 1 1    5    0   39 o  280.072   3.1826  785.735   17.814  793.052   25.059  778.259   25.330  281.396   4.4551  278.748   4.5462 0.000000 0.000000 
1 1 1    5    0   40 o  221.237   2.6577  489.997   11.721  487.399   15.981  493.022   17.241  220.614   3.6242  221.861   3.8883 0.000000 0.000000 
1 1 1    5    0   41 o  309.853   4.2838  970.290   25.091  985.684   30.970  940.889   42.800  313.625   4.9402  306.081   6.9998 0.000000 0.000000 
1 1 1    5    0   42 o  266.317   4.3285  712.134   23.021  704.666   32.844  719.346   32.277  264.928   6.2063  267.707   6.0353 -0.000000 0.000000 
1 1 1    5    0   43 o   51.849   4.5746   28.614   3.8883   26.712   7.5775   29.294   4.5302   50.111   8.0862   53.587   4.2803 -0.000000 0.000000 
1 1 1    5    0   44 o  104.251   2.3503  107.289   4.5360  104.391   5.4411  113.891   8.2130  102.044   2.6701  106.458   3.8685 0.000000 0.000000 
1 1 1    5    0   45 o  426.131   4.7019  1822.55   40.040  1808.31   55.898  1837.55   57.381  424.436   6.5886  427.826   6.7098 0.000000 0.000000 
1 1 1    5    0   46 o  111.088   3.3661  126.642   6.8920  130.790   8.3813  117.978   12.111  114.127   3.6803  108.048   5.6371 0.000000 0.000000 
1 1 1    5    0   47 o  147.455   2.1993  219.187   6.3593  225.071   8.3005  210.826   9.8952  149.900   2.7708  145.009   3.4161 0.000000 0.000000 
1 1 1    5    0   48 o  268.251   3.0678  721.409   16.438  717.568   23.646  725.002   22.868  267.547   4.4217  268.955   4.2536 -0.000000 0.000000 
1 1 1    5    0   49 o  404.107   4.4683  1639.91   36.092  1641.88   50.802  1637.90   51.284  404.362   6.2852  403.852   6.3528 0.000000 0.000000 
1 1 1    5    0   50 o  222.877   2.6461  497.407   11.743  502.525   17.421  493.144   15.898  223.908   3.8928  221.846   3.5851 -0.000000 0.000000 
1 1 1    5    0   51 o   20.565   7.3468   5.8815   3.3586   7.0486   6.7333   5.4949   3.8750   21.852   11.586   19.277   9.0371 -0.000000 0.000000 
1 1 1    5    0   52 f  248.206   2.8688  617.787   14.225  625.614   19.866  609.552   20.378  249.833   3.9781  246.579   4.1347 0.000000 0.000000 
1 1 1    5    0   53 o   96.143   2.3476   93.495   4.2127   91.092   7.3471   94.672   5.1419   95.130   3.8755   97.155   2.6506 -0.000000 0.000000 
1 1 1    5    0   54 o  110.930   2.1864  124.164   4.5695  121.383   7.8487  125.590   5.6202  109.919   3.5786  111.942   2.5131 -0.000000 0.000000 
1 1 1    5    0   55 o   84.273   2.5261   72.916   3.8125   68.247   7.0495   74.846   4.5325   82.187   4.3138   86.359   2.6296 -0.000000 0.000000 
1 1 1    5    0   56 o   50.464   3.8221   25.678   3.4895   26.559   6.6312   25.341   4.1036   51.161   6.4004   49.768   4.1796 -0.000000 0.000000 
1 1 1    5    0   57 o   16.615   6.8065   3.0703   3.2566   5.2348   6.2941   2.2790   3.8056   19.387   10.885   13.843   8.1756 -0.000000 0.000000 
1 1 1    5    0   58 o   25.930   6.9896   9.1218   3.2515   9.0171   6.1423   9.1626   3.8326   24.668   11.388   27.191   8.1079 -0.000000 0.000000 
1 1 1    5    0   59 o   20.928   7.2878   5.8936   3.2644   8.2456   6.3962   5.0652   3.7959   23.420   11.533   18.435   8.9122 -0.000000 0.000000 
1 1 1    5    0   60 o   11.173   5.4247  -2.0704   3.1988  -2.3580   6.2994  -1.9705   3.7132   12.867   8.6918   9.4795   6.4933 -0.000000 0.000000 
1 1 1    5    0   61 o   44.354   4.5917   20.829   3.2891   21.152   6.4168   20.714   3.8306   43.880   8.0890   44.828   4.3478 -0.000000 0.000000 
1 1 1    5    0   62 o   50.208   4.1885   28.022   3.4483   30.310   4.0979   22.472   6.3822   54.600   3.7896   45.815   7.4709 0.000000 0.000000 
1 1 1    5    0   63 o   12.904   5.9977  -0.3838   3.3295   1.1210   6.3085  -0.9648   3.9199   15.258   9.7074   10.550   7.0469 -0.000000 0.000000 
1 1 1    5    0   64 f   55.026   3.6574   30.976   3.6633   31.871   6.5782   30.574   4.4104   55.291   6.0767   54.761   4.0718 -0.000000 0.000000 
1 1 1    5    0   65 o   21.172   7.3902   6.5074   3.5159   7.2973   6.3884   6.1643   4.2110   21.970   11.383   20.373   9.4277 -0.000000 0.000000 
1 1 1    5    0   66 f   50.250   4.6129   29.087   3.6960   21.317   6.5463   32.722   4.4780   43.817   8.3185   56.683   3.9898 -0.000000 0.000000 
1 1 1    5    0   67 f   13.585   6.0004   1.1315   3.3916  -3.2142   6.1813   3.0033   4.0568   12.177   8.3511   14.992   8.6185 -0.000000 0.000000 
1 1 1    5    0   68 o   50.060   5.5282   28.432   3.8185   25.030   8.3612   29.328   4.2922   46.531   10.288   53.588   4.0507 -0.000000 0.000000 
1 1 1    5    0   69 o   54.709   4.5718   31.919   3.7649   30.195   8.3212   32.362   4.2218   53.030   8.3265   56.388   3.7781 -0.000000 0.000000 
1 1 1    5    0   70 o   45.963   4.2774   22.062   3.7778   24.847   5.9310   20.160   4.9006   48.363   6.3022   43.563   5.7852 -0.000000 0.000000 
1 1 1    5    0   71 o  107.038   2.3319  114.759   4.9348  111.212   6.5024  119.577   7.5781  105.135   3.0984  108.942   3.4859 0.000000 0.000000 
1 1 1    5    0   72 o   74.174   3.0824   56.919   4.4505   62.191   5.9405   50.175   6.7189   78.348   3.8103   69.999   4.8463 0.000000 0.000000 
1 1 1    5    0   73 o  108.897   2.4165  119.766   5.2167  117.916   7.8060  121.258   7.0126  108.078   3.6202  109.715   3.2018 -0.000000 0.000000 
1 1 1    5    0   74 o   82.941   2.9602   69.776   4.8638   68.124   6.5549   71.799   7.2551   81.896   4.0226   83.986   4.3439 0.000000 0.000000 
1 1 1    5    0   75 o   14.438   6.4740  -1.8034   4.6254   5.2173   6.1810 -10.7380   6.9728   18.807   10.701   10.069   7.2901 0.000000 0.000000 
1 1 1    5    0   76 o   45.940   5.8300   23.582   4.8445   23.385   7.1808   23.747   6.5631   45.195   8.9179   46.685   7.5117 -0.000000 0.000000 
1 1 1    5    0   77 o   99.394   2.7582  100.348   5.4576  104.167   7.6395   96.367   7.7996  101.380   3.7792   97.407   4.0184 0.000000 0.000000 
1 1 1    5    0   78 o   21.608   8.1580   6.9832   4.7899   4.6843   6.2724   10.199   7.4188   18.149   10.594   25.067   12.409 0.000000 0.000000 
1 1 1    5    0   79 o  106.621   2.6002  115.868   5.4775  120.737   7.3583  109.816   8.2031  109.269   3.3741  103.973   3.9573 0.000000 0.000000 
1 1 1    5    0   80 o   29.458   7.6950   13.058   4.5960   8.5748   7.2850   16.023   5.9237   22.896   12.076   36.019   9.5411 -0.000000 0.000000 
1 1 1    5    0   81 o   81.726   3.1658   68.328   5.0133   68.297   6.4220   68.376   8.0214   81.911   3.9396   81.541   4.9566 0.000000 0.000000 
1 1 1    5    0   82 o   13.570   6.4512  -1.6571   4.6012  -3.5020   5.9317   1.1300   7.2907   11.459   7.9564   15.682   10.157 0.000000 0.000000 
1 1 1    5    0   83 o   65.618   4.0182   45.678   5.1212   49.519   6.9176   41.020   7.6177   69.089   5.0605   62.148   6.2430 0.000000 0.000000 
1 1 1    5    0   84 f   21.645   8.4199   5.4600   5.9445  -1.3439   8.1029   13.390   8.7476   14.893   9.9975   28.398   13.551 0.000000 0.000000 
1 1 1    5    0   85 o   51.814   11.039   36.651   9.9264   30.382   12.912   45.710   15.521   45.205   15.809   58.422   15.412 0.000000 0.000000 
1 1 1    5    0   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    0   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1    0 o  468.895   5.1166  2204.86   47.953  2186.52   67.234  2223.86   68.412  466.915   7.2036  470.876   7.2683 0.000000 0.000000 
1 1 1    5    1    1 o  108.994   1.1742  118.816   2.5582  119.060   3.6824  118.589   3.5566  109.101   1.6876  108.886   1.6332 0.2152023 2.348470 
1 1 1    5    1    2 o   31.334   2.9596   10.405   1.7184   13.061   2.3388   7.2908   2.5331   36.123   3.2372   26.545   4.9555 9.578501 5.919173 
1 1 1    5    1    3 o  105.217   1.1618  110.653   2.4439  115.006   3.5059  106.539   3.4085  107.229   1.6348  103.206   1.6513 4.022881 2.323621 
1 1 1    5    1    4 o  117.435   1.1940  137.939   2.8043  137.451   3.9468  138.437   3.9852  117.225   1.6834  117.645   1.6938 -0.4193878 2.388041 
1 1 1    5    1    5 o   69.147   1.3459   47.826   1.8597   47.876   2.6882   47.779   2.5754   69.181   1.9428   69.112   1.8632 0.6910706E-01 2.691883 
1 1 1    5    1    6 o  115.570   1.1841  133.602   2.7367  132.940   3.8837  134.254   3.8571  115.286   1.6844  115.854   1.6646 -0.5687866 2.368160 
1 1 1    5    1    7 o  324.395   2.5152  1053.42   16.318  1053.56   23.081  1053.27   23.074  324.417   3.5574  324.373   3.5566 0.4391479E-01 5.030383 
1 1 1    5    1    8 o  167.652   1.4131  281.132   4.7379  284.212   6.7436  278.129   6.6582  168.559   2.0004  166.746   1.9965 1.813461 2.826214 
1 1 1    5    1    9 o  189.097   1.5500  357.547   5.8599  351.740   8.1618  363.725   8.4186  187.513   2.1763  190.680   2.2075 -3.166641 3.099922 
1 1 1    5    1   10 o   99.061   1.1965   98.154   2.3705   98.745   3.3498   97.561   3.3550   99.360   1.6857   98.763   1.6985 0.5975113 2.393028 
1 1 1    5    1   11 o  236.946   1.8724  561.701   8.8733  563.355   12.581  560.065   12.517  237.293   2.6510  236.599   2.6451 0.6937256 3.744895 
1 1 1    5    1   12 o  196.739   1.5968  387.155   6.2827  384.231   8.8216  390.165   8.9501  195.986   2.2506  197.492   2.2659 -1.506989 3.193671 
1 1 1    5    1   13 o  283.686   2.2140  805.194   12.561  811.204   17.895  799.358   17.635  284.729   3.1424  282.644   3.1197 2.085358 4.427986 
1 1 1    5    1   14 o  408.242   3.1508  1668.44   25.725  1677.60   36.568  1659.47   36.196  409.349   4.4666  407.134   4.4452 2.215485 6.301600 
1 1 1    5    1   15 o  479.010   3.6906  2297.79   35.356  2295.21   49.936  2300.40   50.067  478.740   5.2154  479.280   5.2231 -0.5403748 7.381167 
1 1 1    5    1   16 o  139.778   1.2865  195.272   3.5951  200.209   5.1755  190.668   4.9976  141.484   1.8290  138.072   1.8098 3.412140 2.573062 
1 1 1    5    1   17 f  278.832   2.1806  777.774   12.161  776.606   17.172  778.950   17.223  278.622   3.0816  279.042   3.0862 -0.4200745 4.361244 
1 1 1    5    1   18 o  127.003   1.2524  161.308   3.1811  162.097   4.5199  160.535   4.4779  127.310   1.7751  126.695   1.7672 0.6148224 2.504823 
1 1 1    5    1   19 o  284.868   2.2289  811.725   12.698  815.971   18.043  807.559   17.875  285.606   3.1588  284.130   3.1455 1.475677 4.457790 
1 1 1    5    1   20 o  673.873   5.1819  4548.33   69.838  4560.48   99.022  4536.31   98.510  674.766   7.3375  672.979   7.3190 1.787598 10.36371 
1 1 1    5    1   21 o  576.914   4.4385  3332.16   51.212  3338.11   72.546  3326.25   72.305  577.426   6.2818  576.401   6.2721 1.025146 8.876962 
1 1 1    5    1   22 o  593.368   4.5672  3524.98   54.197  3550.91   77.180  3499.76   76.125  595.518   6.4801  591.218   6.4379 4.299866 9.134464 
1 1 1    5    1   23 o  518.142   3.9902  2687.35   41.349  2693.90   58.609  2680.85   58.346  518.770   5.6489  517.513   5.6371 1.257385 7.980401 
1 1 1    5    1   24 o  168.480   1.7674  288.190   5.7524  266.462   9.2466  301.909   7.3473  163.216   2.8326  173.743   2.1144 -10.52696 3.534759 
1 1 1    5    1   25 o  230.680   1.8507  532.238   8.5381  530.585   12.024  533.919   12.126  230.319   2.6103  231.041   2.6242 -0.7221680 3.701380 
1 1 1    5    1   26 o  342.137   2.6582  1171.11   18.189  1167.88   25.647  1174.37   25.801  341.663   3.7533  342.611   3.7653 -0.9483337 5.316429 
1 1 1    5    1   27 o  231.648   1.8647  536.737   8.6391  537.842   12.225  535.635   12.210  231.886   2.6361  231.409   2.6381 0.4763794 3.729437 
1 1 1    5    1   28 o  325.008   2.5362  1056.72   16.485  1048.90   23.135  1064.80   23.494  323.785   3.5727  326.230   3.6008 -2.444458 5.072463 
1 1 1    5    1   29 o  141.778   1.3757  201.041   3.9008  201.571   5.5246  200.514   5.5085  141.964   1.9458  141.592   1.9452 0.3726349 2.751337 
1 1 1    5    1   30 o  103.923   1.3871  107.993   2.8828  109.728   4.1153  106.322   4.0395  104.743   1.9645  103.104   1.9590 1.638481 2.774292 
1 1 1    5    1   31 o  466.237   3.6031  2176.16   33.598  2179.11   47.584  2173.22   47.446  466.552   5.0995  465.922   5.0917 0.6302795 7.206242 
1 1 1    5    1   32 o  234.079   1.9004  548.100   8.8967  549.974   12.605  546.240   12.559  234.477   2.6879  233.680   2.6872 0.7973328 3.800751 
1 1 1    5    1   33 o  130.963   1.5712  170.997   4.0530  174.721   6.3365  168.418   5.2726  132.163   2.3972  129.763   2.0316 2.400650 3.142315 
1 1 1    5    1   34 o  317.800   2.5022  1010.58   15.903  1016.10   22.635  1005.19   22.349  318.658   3.5516  316.943   3.5257 1.714722 5.004452 
1 1 1    5    1   35 o  333.545   2.6165  1113.30   17.453  1106.91   24.531  1119.84   24.838  332.578   3.6880  334.512   3.7125 -1.934601 5.232992 
1 1 1    5    1   36 o  238.357   2.2587  568.496   10.767  570.219   15.175  566.750   15.279  238.722   3.1784  237.993   3.2100 0.7286530 4.517365 
1 1 1    5    1   37 o  286.717   2.2919  822.576   13.142  817.602   18.493  827.652   18.679  285.841   3.2348  287.592   3.2476 -1.750702 4.583742 
1 1 1    5    1   38 o  296.720   2.3632  881.099   14.024  877.598   19.735  884.671   19.932  296.125   3.3321  297.315   3.3519 -1.189606 4.726360 
1 1 1    5    1   39 o  154.197   1.8600  237.436   5.7297  247.801   8.3482  228.206   7.8782  157.372   2.6524  151.023   2.6083 6.348648 3.719997 
1 1 1    5    1   40 o  217.069   1.8512  471.488   8.0367  473.715   11.413  469.297   11.319  217.577   2.6227  216.561   2.6134 1.016571 3.702450 
1 1 1    5    1   41 o  160.853   1.5850  258.760   5.0973  263.594   7.3260  254.224   7.0970  162.308   2.2568  159.399   2.2262 2.909531 3.170017 
1 1 1    5    1   42 o   77.928   1.8073   60.749   2.8160   62.802   4.0264   58.783   3.9398   79.217   2.5414   76.639   2.5703 2.577225 3.614591 
1 1 1    5    1   43 f  267.422   2.1706  715.925   11.609  720.948   16.513  711.017   16.323  268.349   3.0768  266.495   3.0625 1.853210 4.341177 
1 1 1    5    1   44 o  298.602   2.3798  892.845   14.211  885.430   19.924  900.523   20.275  297.343   3.3504  299.862   3.3807 -2.519562 4.759666 
1 1 1    5    1   45 o  127.364   1.4965  162.305   3.8119  164.347   5.4212  160.309   5.3610  128.157   2.1151  126.572   2.1178 1.584557 2.993047 
1 1 1    5    1   46 o  169.596   1.5899  287.723   5.3911  283.141   7.5050  292.607   7.7491  168.203   2.2309  170.989   2.2660 -2.786560 3.179888 
1 1 1    5    1   47 o   54.862   2.3193   30.181   2.5424   31.298   3.5661   29.027   3.6256   55.898   3.1898   53.827   3.3678 2.071003 4.638652 
1 1 1    5    1   48 f   81.188   1.6950   65.979   2.7521   65.892   3.9075   66.065   3.8768   81.134   2.4081   81.242   2.3860 -0.1075668 3.389935 
1 1 1    5    1   49 o   49.101   2.5430   24.131   2.4831   27.819   3.5949   20.766   3.4338   52.689   3.4114   45.513   3.7723 7.176308 5.086081 
1 1 1    5    1   50 o  118.488   1.4806  140.524   3.5083  142.714   4.9590  138.330   4.9641  119.413   2.0764  117.563   2.1113 1.850159 2.961223 
1 1 1    5    1   51 o   98.475   1.4876   97.059   2.9297   97.040   4.1566   97.078   4.1300   98.465   2.1107   98.484   2.0968 -0.1983643E-01 2.975140 
1 1 1    5    1   52 o  118.249   1.4578  139.954   3.4462  139.712   4.9457  140.182   4.8046  118.149   2.0930  118.350   2.0298 -0.2011795 2.915633 
1 1 1    5    1   53 o  229.626   1.9049  528.068   8.7477  532.162   12.452  524.080   12.292  230.503   2.7010  228.748   2.6868 1.755127 3.809763 
1 1 1    5    1   54 f  180.275   1.6209  325.307   5.8430  321.719   8.1669  329.069   8.3629  179.258   2.2780  181.292   2.3065 -2.033432 3.241768 
1 1 1    5    1   55 o  110.902   1.4468  123.031   3.2078  120.383   4.4577  125.875   4.6197  109.666   2.0324  112.139   2.0598 -2.472343 2.893690 
1 1 1    5    1   56 o  247.805   2.0241  614.939   10.027  603.097   13.930  627.673   14.445  245.334   2.8389  250.275   2.8858 -4.940353 4.048179 
1 1 1    5    1   57 o  115.483   1.4550  133.483   3.3602  134.842   4.7963  132.173   4.7090  116.060   2.0663  114.907   2.0491 1.153587 2.910028 
1 1 1    5    1   58 o   93.723   1.5187   87.929   2.8465   86.692   3.9913   89.208   4.0607   93.053   2.1447   94.394   2.1509 -1.340080 3.037433 
1 1 1    5    1   59 o   69.453   1.8211   48.312   2.5291   47.080   3.5485   49.583   3.6056   68.554   2.5881   70.353   2.5625 -1.799721 3.642106 
1 1 1    5    1   60 o  105.274   1.4642  110.865   3.0815  114.258   4.4364  107.701   4.2834  106.828   2.0764  103.719   2.0649 3.109703 2.928353 
1 1 1    5    1   61 o  215.988   1.8156  467.452   7.8427  465.467   11.052  469.466   11.131  215.527   2.5640  216.449   2.5712 -0.9225769 3.631162 
1 1 1    5    1   62 o   73.876   1.7562   54.695   2.5930   51.992   3.6482   57.454   3.6861   72.028   2.5325   75.724   2.4339 -3.695488 3.512490 
1 1 1    5    1   63 o  100.188   1.5125  100.533   3.0302  100.163   4.2460  100.917   4.3257  100.001   2.1230  100.375   2.1548 -0.3735428 3.024929 
1 1 1    5    1   64 f   84.911   2.0199   71.998   3.4190   64.380   4.6787   80.728   5.0085   80.107   2.9203   89.716   2.7913 -9.608887 4.039762 
1 1 1    5    1   65 o  128.201   1.4870  164.661   3.8126  164.779   5.4021  164.543   5.3817  128.247   2.1061  128.156   2.0997 0.9106445E-01 2.973945 
1 1 1    5    1   66 o  115.810   1.5578  134.221   3.5931  132.244   4.8483  136.630   5.3519  114.877   2.1102  116.744   2.2921 -1.867050 3.115587 
1 1 1    5    1   67 o   76.638   1.8227   59.275   2.7648   61.652   3.6992   56.266   4.1615   78.410   2.3589   74.866   2.7793 3.543480 3.645422 
1 1 1    5    1   68 o  116.884   1.7852  139.201   3.6693  141.617   4.2910  132.626   7.0778  118.899   1.8045  114.870   3.0808 4.028839 3.570351 
1 1 1    5    1   69 o   55.449   2.9406   31.868   2.8621   32.789   3.3559   29.412   5.4810   57.105   2.9384   53.792   5.0946 3.313114 5.881273 
1 1 1    5    1   70 o  134.822   1.7738  181.645   4.1981  180.701   4.8765  184.346   8.2513  134.281   1.8158  135.364   3.0478 -1.083481 3.547700 
1 1 1    5    1   71 o   17.688   4.9818   1.8219   2.6512   2.8718   3.2796  -0.1580   4.5037   18.435   6.7756   16.941   7.3050 1.493849 9.963521 
1 1 1    5    1   72 o   64.801   2.3497   42.403   3.0353   38.031   4.2454   46.975   4.3412   61.357   3.4595   68.245   3.1806 -6.888016 4.699456 
1 1 1    5    1   73 o   85.062   1.9993   72.895   3.3999   75.723   4.8399   70.139   4.7771   86.699   2.7912   83.425   2.8631 3.273697 3.998533 
1 1 1    5    1   74 o   36.535   4.5253   14.353   3.1746   17.566   4.4644   11.066   4.5151   41.269   5.4088   31.800   7.2566 9.469326 9.050636 
1 1 1    5    1   75 o   45.703   3.6959   21.855   3.2887   27.535   4.6627   16.231   4.6394   51.883   4.4934   39.523   5.8692 12.36015 7.391774 
1 1 1    5    1   76 o   59.410   2.8580   36.010   3.3876   32.823   4.7440   39.326   4.8390   56.685   4.1845   62.135   3.8939 -5.449417 5.716041 
1 1 1    5    1   77 o   91.363   2.0187   84.362   3.6884   83.112   5.1986   85.629   5.2339   90.678   2.8665   92.048   2.8430 -1.370941 4.037314 
1 1 1    5    1   78 o  109.273   1.8350  120.386   4.0087  124.263   5.7643  116.755   5.5786  110.975   2.5971  107.571   2.5930 3.403450 3.669953 
1 1 1    5    1   79 o   88.291   2.0633   78.959   3.6401   74.744   5.1265   83.244   5.1695   85.889   2.9844   90.693   2.8500 -4.804092 4.126618 
1 1 1    5    1   80 o   81.784   2.1833   67.822   3.5644   62.674   5.0125   73.087   5.0696   78.607   3.1883   84.961   2.9835 -6.353622 4.366556 
1 1 1    5    1   81 o  115.981   1.8083  135.839   4.1931  132.594   5.9581  139.024   5.9021  114.590   2.5998  117.372   2.5142 -2.782639 3.616656 
1 1 1    5    1   82 o   61.965   2.8472   39.494   3.5081   34.700   4.9589   44.297   4.9634   58.093   4.2680   65.836   3.7695 -7.742203 5.694332 
1 1 1    5    1   83 o   82.333   2.3597   69.095   3.8846   67.838   5.5187   70.330   5.4689   81.569   3.3829   83.097   3.2907 -1.528137 4.719354 
1 1 1    5    1   84 o   49.092   4.5188   26.490   4.1343   34.266   5.8154   18.544   5.8786   57.386   5.0670   40.799   7.4837 16.58701 9.037683 
1 1 1    5    1   85 f   80.463   4.4629   69.555   7.1323   61.429   10.166   77.431   10.009   75.447   6.7374   85.478   5.8545 -10.03038 8.925718 
1 1 1    5    1   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    1   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2    0 o  497.270   5.4238  2480.27   53.908  2500.56   76.878  2460.65   75.614  499.264   7.7032  495.275   7.6376 -0.000000 0.000000 
1 1 1    5    2    1 o  105.856   1.1608  112.043   2.4569  113.688   3.5211  110.482   3.4299  106.613   1.6513  105.099   1.6318 1.513870 2.321532 
1 1 1    5    2    2 o  228.052   1.8039  519.948   8.2230  509.000   11.396  531.841   11.877  225.551   2.5263  230.554   2.5757 -5.002701 3.607851 
1 1 1    5    2    3 o  224.521   1.7787  504.255   7.9858  510.112   11.413  498.637   11.178  225.798   2.5272  223.245   2.5036 2.553101 3.557347 
1 1 1    5    2    4 o   30.906   2.7413   9.5717   1.6842   8.2415   2.3474   10.983   2.4179   28.689   4.0911   33.123   3.6499 -4.434387 5.482611 
1 1 1    5    2    5 o  272.956   2.1326  745.580   11.642  746.670   16.491  744.497   16.438  273.155   3.0187  272.758   3.0132 0.3973694 4.265179 
1 1 1    5    2    6 o  206.736   1.6617  427.516   6.8698  431.577   9.8038  423.599   9.6292  207.700   2.3601  205.772   2.3398 1.927887 3.323334 
1 1 1    5    2    7 o  170.077   1.4226  289.329   4.8386  290.833   6.8910  287.866   6.7957  170.513   2.0207  169.641   2.0030 0.8715515 2.845163 
1 1 1    5    2    8 o  102.357   1.1735  104.800   2.4020  103.767   3.4081  105.819   3.3860  101.856   1.6730  102.859   1.6459 -1.002892 2.346920 
1 1 1    5    2    9 o   66.820   1.4378   44.629   1.9200   47.246   2.7529   42.151   2.6791   68.726   2.0028   64.915   2.0635 3.811653 2.875663 
1 1 1    5    2   10 o  222.082   1.7677  493.328   7.8507  488.637   10.998  498.201   11.210  221.006   2.4883  223.158   2.5116 -2.151505 3.535477 
1 1 1    5    2   11 o  214.199   1.7122  458.917   7.3341  454.918   10.280  463.062   10.466  213.249   2.4104  215.149   2.4322 -1.899796 3.424329 
1 1 1    5    2   12 o  143.760   1.4958  206.300   4.2935  199.856   5.8707  213.709   6.2953  141.352   2.0766  146.168   2.1534 -4.815567 2.991591 
1 1 1    5    2   13 o  198.882   1.6125  395.627   6.4138  398.100   9.1242  393.211   9.0176  199.496   2.2868  198.268   2.2741 1.228439 3.225072 
1 1 1    5    2   14 o  183.931   1.5161  338.385   5.5773  337.726   7.8873  339.044   7.8876  183.752   2.1462  184.110   2.1421 -0.3583069 3.032268 
1 1 1    5    2   15 o  474.061   3.6522  2249.94   34.627  2241.84   48.783  2258.16   49.158  473.203   5.1545  474.919   5.1754 -1.716400 7.304387 
1 1 1    5    2   16 o  407.571   3.1459  1662.37   25.643  1655.06   36.113  1669.81   36.418  406.668   4.4401  408.474   4.4578 -1.805878 6.291782 
1 1 1    5    2   17 o  716.283   5.5101  5141.35   78.934  5157.89  111.982  5125.01  111.282  717.426   7.8044  715.140   7.7804 2.285583 11.02016 
1 1 1    5    2   18 o  263.967   2.0755  696.925   10.957  692.584   15.397  701.379   15.595  263.134   2.9257  264.799   2.9447 -1.665039 4.151044 
1 1 1    5    2   19 o  612.715   4.7138  3759.04   57.762  3777.79   82.068  3740.64   81.313  614.227   6.6806  611.203   6.6519 3.024231 9.427505 
1 1 1    5    2   20 o  200.378   1.6350  401.516   6.5518  405.736   9.3471  397.440   9.1864  201.413   2.3204  199.343   2.3042 2.069702 3.270068 
1 1 1    5    2   21 o  439.218   3.3873  1930.44   29.755  1935.99   42.201  1924.95   41.961  439.846   4.7972  438.591   4.7836 1.255463 6.774659 
1 1 1    5    2   22 f  272.772   2.1436  744.261   11.694  744.509   16.531  744.014   16.546  272.818   3.0296  272.727   3.0334 0.9075928E-01 4.287203 
1 1 1    5    2   23 o  112.660   1.2697  126.872   2.8601  130.913   4.0939  123.018   3.9976  114.411   1.7891  110.908   1.8022 3.503784 2.539454 
1 1 1    5    2   24 o  397.102   3.0695  1577.80   24.378  1571.32   34.330  1584.39   34.622  396.280   4.3315  397.924   4.3504 -1.643280 6.139010 
1 1 1    5    2   25 o  284.474   2.2326  809.497   12.702  806.735   17.888  812.305   18.039  283.985   3.1495  284.963   3.1651 -0.9782104 4.465132 
1 1 1    5    2   26 o  134.681   1.3294  181.396   3.5808  179.773   5.0342  183.058   5.0945  134.071   1.8774  135.290   1.8828 -1.219360 2.658889 
1 1 1    5    2   27 o  230.236   1.8589  530.172   8.5587  526.750   12.000  533.714   12.210  229.480   2.6147  230.991   2.6430 -1.511276 3.717785 
1 1 1    5    2   28 o  366.936   2.8487  1347.31   20.906  1343.45   29.470  1351.22   29.661  366.407   4.0215  367.464   4.0359 -1.057037 5.697410 
1 1 1    5    2   29 o  264.039   2.0962  697.413   11.069  695.612   15.602  699.239   15.707  263.695   2.9583  264.382   2.9705 -0.6862488 4.192312 
1 1 1    5    2   30 o  128.665   1.3885  165.519   3.5721  163.183   4.9863  167.983   5.1197  127.733   1.9518  129.597   1.9752 -1.864685 2.776926 
1 1 1    5    2   31 o  443.320   3.4300  1967.34   30.412  1970.98   43.058  1963.71   42.959  443.729   4.8518  442.910   4.8496 0.8189392 6.859982 
1 1 1    5    2   32 o  342.614   2.6795  1174.57   18.360  1182.45   26.113  1166.86   25.819  343.750   3.7982  341.478   3.7805 2.272125 5.358963 
1 1 1    5    2   33 o  441.349   3.4187  1950.16   30.176  1940.42   42.454  1960.11   42.899  440.236   4.8217  442.461   4.8478 -2.225098 6.837386 
1 1 1    5    2   34 o  244.851   1.9929  599.639   9.7574  606.510   13.966  593.089   13.638  246.220   2.8362  243.482   2.8005 2.738129 3.985812 
1 1 1    5    2   35 o  168.259   1.8400  283.180   6.1859  284.145   8.9570  282.301   8.5533  168.532   2.6574  167.987   2.5458 0.5451355 3.680052 
1 1 1    5    2   36 f  182.758   1.6422  334.104   6.0024  335.888   8.5255  332.350   8.4524  183.242   2.3263  182.274   2.3186 0.9672546 3.284436 
1 1 1    5    2   37 o  242.458   2.8470  579.890   13.660  532.960   17.816  646.828   21.277  230.742   3.8606  254.176   4.1855 -23.43405 5.694075 
1 1 1    5    2   38 o  273.396   2.2000  747.971   12.029  743.785   16.916  752.253   17.109  272.623   3.1024  274.169   3.1202 -1.546417 4.400069 
1 1 1    5    2   39 o  139.046   1.5321  193.340   4.2596  196.691   6.1117  190.175   5.9398  140.217   2.1794  137.875   2.1540 2.341278 3.064253 
1 1 1    5    2   40 o   54.594   2.4769   29.859   2.7031   29.178   3.8538   30.519   3.7925   53.979   3.5697   55.209   3.4346 -1.229813 4.953716 
1 1 1    5    2   41 o  174.220   1.6216  303.573   5.6485  309.328   8.1136  298.161   7.8684  175.821   2.3073  172.619   2.2791 3.201370 3.243173 
1 1 1    5    2   42 o  214.369   1.8275  459.918   7.8353  461.581   11.077  458.253   11.084  214.757   2.5790  213.981   2.5901 0.7763672 3.655095 
1 1 1    5    2   43 f  135.399   1.6864  180.806   4.4237  193.915   7.3302  173.296   5.5479  139.193   2.6331  131.605   2.1078 7.587479 3.372845 
1 1 1    5    2   44 f  135.175   1.5015  182.837   4.0594  182.909   5.7472  182.766   5.7346  135.202   2.1254  135.149   2.1216 0.5274963E-01 3.003070 
1 1 1    5    2   45 o   84.475   1.6924   71.420   2.8588   71.311   4.0023   71.533   4.0848   84.410   2.3707   84.540   2.4159 -0.1298370 3.384802 
1 1 1    5    2   46 o  215.693   1.8280  465.732   7.8858  465.175   11.128  466.294   11.177  215.564   2.5811  215.823   2.5894 -0.2583771 3.656069 
1 1 1    5    2   47 o  242.710   1.9941  589.859   9.6797  590.256   13.667  589.459   13.711  242.793   2.8146  242.628   2.8256 0.1652069 3.988182 
1 1 1    5    2   48 o  146.548   1.5007  214.875   4.3979  217.992   6.2864  211.888   6.1548  147.588   2.1297  145.508   2.1149 2.080154 3.001447 
1 1 1    5    2   49 o  129.139   1.4677  166.901   3.7907  167.382   5.3539  166.419   5.3679  129.325   2.0699  128.952   2.0814 0.3730774 2.935429 
1 1 1    5    2   50 o   45.092   2.6335   20.428   2.3705   19.501   3.4067   21.298   3.3005   44.094   3.8629   46.090   3.5805 -1.996284 5.267095 
1 1 1    5    2   51 o   77.963   1.6824   60.842   2.6229   59.361   3.6873   62.359   3.7316   77.002   2.3943   78.924   2.3641 -1.921600 3.364748 
1 1 1    5    2   52 o  138.137   1.4588  190.902   4.0292  187.404   5.6218  194.597   5.7776  136.837   2.0542  139.437   2.0718 -2.600388 2.917521 
1 1 1    5    2   53 o  166.726   1.5520  278.276   5.1751  278.845   7.3382  277.712   7.2992  166.895   2.1985  166.557   2.1912 0.3385315 3.103973 
1 1 1    5    2   54 o   55.545   2.2211   30.847   2.4642   28.864   3.3969   33.050   3.5801   53.664   3.1649   57.425   3.1172 -3.761108 4.442270 
1 1 1    5    2   55 o   34.871   3.4259   12.299   2.3735   13.691   3.3217   10.847   3.3928   36.912   4.4994   32.829   5.1674 4.082870 6.851782 
1 1 1    5    2   56 o  168.800   1.5657  285.279   5.2858  284.455   7.4582  286.111   7.4926  168.555   2.2124  169.044   2.2162 -0.4896240 3.131457 
1 1 1    5    2   57 o  176.478   1.5966  311.775   5.6344  308.520   7.8797  315.180   8.0598  175.537   2.2444  177.419   2.2714 -1.881744 3.193243 
1 1 1    5    2   58 o  204.043   1.7431  416.938   7.1125  412.962   9.9626  421.070   10.157  203.052   2.4532  205.033   2.4770 -1.980453 3.486238 
1 1 1    5    2   59 o   92.330   2.0736   89.607   3.6158  101.838   4.6295   70.476   5.7900  100.844   2.2954   83.817   3.4540 17.02711 4.147148 
1 1 1    5    2   60 o   54.055   2.2683   29.341   2.4492   28.314   3.5121   30.314   3.4171   53.128   3.3054   54.982   3.1074 -1.854202 4.536697 
1 1 1    5    2   61 o  136.252   1.4687  185.913   4.0020  184.105   5.6658  187.712   5.6537  135.590   2.0893  136.914   2.0647 -1.323822 2.937370 
1 1 1    5    2   62 o   42.546   2.9042   18.243   2.4662   17.221   3.5291   19.218   3.4477   41.369   4.2653   43.723   3.9427 -2.353420 5.808450 
1 1 1    5    2   63 o   67.684   1.9980   45.708   2.6966   41.278   3.6772   50.861   3.9664   64.152   2.8660   71.216   2.7848 -7.064369 3.996089 
1 1 1    5    2   64 o   30.182   4.0798   9.5239   2.3911   7.1339   3.3762   11.929   3.3869   25.988   6.5047   34.375   4.9264 -8.387264 8.159678 
1 1 1    5    2   65 o   35.933   4.1183   12.754   2.4515   12.259   2.7899   14.429   5.1351   34.891   3.9980   36.974   7.2011 -2.083046 8.236529 
1 1 1    5    2   66 o   91.060   1.9249   82.713   2.9632   82.274   3.3795   84.174   6.1633   90.628   1.8645   91.493   3.3682 -0.8650742 3.849773 
1 1 1    5    2   67 o   67.424   2.3792   44.865   2.7522   44.080   3.1509   47.394   5.6521   66.298   2.3763   68.550   4.1226 -2.251968 4.758445 
1 1 1    5    2   68 o   99.618   1.8825  101.212   3.2120  102.739   3.7043   96.587   6.4484  101.263   1.8290   97.974   3.2909 3.289101 3.765026 
1 1 1    5    2   69 o  149.035   1.8179  220.950   4.6634  218.948   5.3578  227.207   9.4716  147.814   1.8124  150.257   3.1518 -2.443237 3.635731 
1 1 1    5    2   70 o  162.621   1.8700  265.112   5.2510  264.525   6.0527  266.898   10.558  162.451   1.8629  162.791   3.2429 -0.3396606 3.739929 
1 1 1    5    2   71 o  122.484   1.8561  150.108   3.8882  149.435   4.4589  152.245   7.9429  122.084   1.8262  122.885   3.2319 -0.8010941 3.712117 
1 1 1    5    2   72 o   49.134   3.4830   23.924   3.0657   23.048   3.5805   26.332   5.9342   47.713   3.7521   50.554   5.8692 -2.840481 6.965994 
1 1 1    5    2   73 o   65.596   2.4942   43.416   3.2590   38.256   4.4828   49.199   4.7463   61.448   3.6476   69.744   3.4027 -8.295311 4.988341 
1 1 1    5    2   74 o   42.812   3.6852   18.867   3.1497   19.008   4.6011   18.742   4.3209   42.928   5.3591   42.696   5.0600 0.2315788 7.370462 
1 1 1    5    2   75 o   75.675   2.2692   57.981   3.4305   54.732   4.8437   61.252   4.8593   73.522   3.2941   77.828   3.1218 -4.305275 4.538355 
1 1 1    5    2   76 o   59.400   2.7696   35.981   3.2892   36.974   4.6465   34.984   4.6568   60.239   3.8567   58.561   3.9760 1.677784 5.539217 
1 1 1    5    2   77 o   17.559   5.2436   0.7556   3.1726  -0.0740   4.4458   1.6164   4.5289   16.665   7.2227   18.453   7.6035 -1.788261 10.48721 
1 1 1    5    2   78 o   48.860   3.3975   24.697   3.2957   21.153   4.6202   28.369   4.7024   45.181   5.1130   52.538   4.4752 -7.357483 6.794901 
1 1 1    5    2   79 o   92.189   1.9254   85.972   3.5480   88.337   4.9857   83.546   5.0502   93.495   2.6663   90.884   2.7784 2.611259 3.850797 
1 1 1    5    2   80 o   30.643   5.1722   10.410   3.1728   7.6620   4.3996   13.387   4.5799   26.293   7.8072   34.992   6.7864 -8.698912 10.34443 
1 1 1    5    2   81 o  112.594   1.7894  127.974   4.0294  126.336   5.6702  129.645   5.7270  111.865   2.5344  113.324   2.5268 -1.458817 3.578842 
1 1 1    5    2   82 o   53.644   3.5886   29.478   3.7835   27.520   4.8549   32.506   6.0378   51.559   4.7082   55.729   5.4170 -4.170803 7.177138 
1 1 1    5    2   83 o   55.782   3.4002   32.384   3.7788   33.123   5.1632   31.533   5.5453   56.571   4.5635   54.992   5.0418 1.578930 6.800389 
1 1 1    5    2   84 o   28.924   6.4396   9.9992   4.8726   14.723   5.8744  -0.4197   8.7237   35.790   8.3513   22.058   9.8046 13.73235 12.87918 
1 1 1    5    2   85 o   68.029   6.1539   49.333   8.3728   49.333   8.3728  ?   ?    68.029   6.1539  ?   ?       ?      ? 
1 1 1    5    2   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    2   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3    0 o   30.919   4.4336   10.696   2.4039   11.976   3.3191   9.2836   3.4862   33.767   5.1812   28.070   7.1960 -0.000000 0.000000 
1 1 1    5    3    1 o  409.712   3.1615  1680.95   25.906  1684.03   36.710  1677.90   36.565  410.084   4.4759  409.339   4.4663 0.7453613 6.323078 
1 1 1    5    3    2 o  233.566   1.8462  545.655   8.6227  539.378   12.052  552.237   12.342  232.191   2.5954  234.941   2.6265 -2.750168 3.692487 
1 1 1    5    3    3 o  363.547   2.8105  1322.98   20.434  1314.27   28.706  1331.94   29.093  362.335   3.9613  364.760   3.9879 -2.425049 5.620965 
1 1 1    5    3    4 o  128.530   1.2218  165.209   3.1404  163.441   4.4049  167.036   4.4783  127.831   1.7229  129.229   1.7327 -1.397751 2.443505 
1 1 1    5    3    5 o  252.570   1.9836  638.039   10.018  629.285   13.985  647.264   14.357  250.792   2.7883  254.348   2.8222 -3.555862 3.967286 
1 1 1    5    3    6 o  241.225   1.9044  582.165   9.1877  582.699   13.021  581.635   12.966  241.335   2.6977  241.115   2.6887 0.2199402 3.808784 
1 1 1    5    3    7 o  329.283   2.5522  1084.89   16.805  1072.15   23.498  1098.23   24.044  327.306   3.5896  331.261   3.6291 -3.954254 5.104480 
1 1 1    5    3    8 o  126.041   1.2143  158.881   3.0609  156.760   4.3105  161.038   4.3472  125.193   1.7216  126.890   1.7130 -1.696785 2.428584 
1 1 1    5    3    9 o   58.805   1.5573   34.592   1.8307   35.948   2.5997   33.257   2.5785   59.949   2.1683   57.661   2.2359 2.287746 3.114601 
1 1 1    5    3   10 o  250.041   1.9657  625.428   9.8299  622.036   13.824  628.897   13.980  249.355   2.7720  250.726   2.7880 -1.370636 3.931482 
1 1 1    5    3   11 o  121.376   1.2216  147.352   2.9652  148.074   4.1693  146.612   4.2179  121.677   1.7133  121.074   1.7419 0.6027145 2.443252 
1 1 1    5    3   12 o  406.970   3.1397  1657.64   25.554  1648.74   35.950  1666.73   36.331  405.866   4.4288  408.074   4.4515 -2.207489 6.279372 
1 1 1    5    3   13 o  223.462   1.7812  499.480   7.9607  500.134   11.267  498.828   11.249  223.608   2.5194  223.316   2.5186 0.2922058 3.562428 
1 1 1    5    3   14 o  145.206   1.3096  210.876   3.8033  210.409   5.3878  211.341   5.3697  145.046   1.8573  145.367   1.8469 -0.3208618 2.619282 
1 1 1    5    3   15 o  221.379   1.7703  490.078   7.8369  496.048   11.207  484.365   10.963  222.698   2.5163  220.060   2.4909 2.637802 3.540612 
1 1 1    5    3   16 o  242.646   1.9194  588.906   9.3147  588.643   13.172  589.169   13.174  242.592   2.7148  242.700   2.7140 -0.1083984 3.838782 
1 1 1    5    3   17 f  298.271   2.3240  889.940   13.864  890.870   19.615  889.013   19.597  298.426   3.2864  298.115   3.2869 0.3112488 4.648046 
1 1 1    5    3   18 o  268.518   2.1080  721.019   11.319  730.260   16.202  712.210   15.818  270.197   2.9983  266.838   2.9640 3.359375 4.216038 
1 1 1    5    3   19 o  727.947   5.5983  5309.08   81.505  5311.98  115.311  5306.20  115.219  728.145   7.9182  727.750   7.9161 0.3956299 11.19653 
1 1 1    5    3   20 o  476.568   3.6711  2273.05   34.990  2277.88   49.581  2268.26   49.386  477.072   5.1964  476.064   5.1869 1.007935 7.342124 
1 1 1    5    3   21 o  309.076   2.4073  955.471   14.879  946.316   20.841  964.988   21.249  307.567   3.3880  310.585   3.4209 -3.018280 4.814666 
1 1 1    5    3   22 o  127.221   1.2818  161.762   3.2602  158.131   4.5341  165.648   4.6911  125.744   1.8029  128.698   1.8225 -2.954018 2.563627 
1 1 1    5    3   23 o  405.663   3.1345  1646.60   25.430  1638.71   35.782  1654.65   36.147  404.682   4.4210  406.644   4.4446 -1.961670 6.268914 
1 1 1    5    3   24 o  355.927   2.7636  1267.45   19.672  1273.21   27.930  1261.78   27.713  356.729   3.9147  355.125   3.9019 1.604187 5.527215 
1 1 1    5    3   25 o  437.134   3.3741  1912.44   29.498  1909.57   41.639  1915.33   41.796  436.805   4.7663  437.463   4.7771 -0.6572266 6.748176 
1 1 1    5    3   26 f  257.952   2.0433  665.617   10.542  667.463   14.916  663.773   14.900  258.310   2.8872  257.595   2.8922 0.7151794 4.086669 
1 1 1    5    3   27 o   83.891   1.4597   70.389   2.4488   71.945   3.4737   68.851   3.4528   84.813   2.0478   82.969   2.0808 1.843742 2.919449 
1 1 1    5    3   28 o   25.370   4.2955   6.6988   2.1659   5.3644   3.0289   8.0952   3.0984   22.823   6.3866   27.917   5.7461 -5.094288 8.591051 
1 1 1    5    3   29 o  214.637   1.7659  460.694   7.5786  455.898   10.578  465.750   10.863  213.490   2.4774  215.783   2.5171 -2.293488 3.531802 
1 1 1    5    3   30 o  205.006   1.7118  420.308   7.0175  416.584   9.8146  424.204   10.038  204.078   2.4046  205.935   2.4371 -1.857391 3.423671 
1 1 1    5    3   31 o  205.407   1.7308  421.861   7.1076  415.738   9.8918  428.397   10.220  203.867   2.4260  206.947   2.4691 -3.079453 3.461529 
1 1 1    5    3   32 o  263.231   2.1132  693.230   11.125  694.329   15.731  692.131   15.736  263.440   2.9856  263.022   2.9913 0.4175110 4.226323 
1 1 1    5    3   33 o   83.182   1.7337   69.180   2.8835   67.150   4.0280   71.313   4.1297   81.931   2.4582   84.433   2.4456 -2.501854 3.467458 
1 1 1    5    3   34 o  215.571   1.8166  464.847   7.8319  461.224   11.008  468.560   11.145  214.721   2.5634  216.421   2.5748 -1.700562 3.633288 
1 1 1    5    3   35 o  373.524   2.9169  1396.65   21.790  1392.20   30.687  1401.17   30.945  372.925   4.1144  374.123   4.1357 -1.197693 5.833733 
1 1 1    5    3   36 o  112.469   2.1500  126.367   4.8318  133.558   6.9868  119.775   6.6894  115.531   3.0238  109.407   3.0571 6.124428 4.299911 
1 1 1    5    3   37 o  171.088   1.5951  292.790   5.4572  291.047   7.6385  294.608   7.7992  170.568   2.2391  171.607   2.2724 -1.039429 3.190229 
1 1 1    5    3   38 o  334.109   2.6333  1117.64   17.596  1122.33   24.974  1113.02   24.796  334.804   3.7296  333.413   3.7185 1.390778 5.266659 
1 1 1    5    3   39 o  107.742   1.7547  115.214   3.6806  112.175   4.6664  120.216   5.9874  105.885   2.2035  109.600   2.7315 -3.714211 3.509491 
1 1 1    5    3   40 o  210.983   1.9620  446.647   8.1904  453.358   10.864  437.809   12.467  212.839   2.5521  209.127   2.9808 3.711685 3.924056 
1 1 1    5    3   41 o   61.334   2.1895   37.788   2.6752   34.180   3.8052   41.314   3.7619   58.426   3.2564   64.242   2.9279 -5.816368 4.379097 
1 1 1    5    3   42 f  246.731   2.0193  609.375   9.9646  612.540   14.123  606.238   14.062  247.369   2.8546  246.093   2.8570 1.276047 4.038668 
1 1 1    5    3   43 o  286.115   2.2905  819.764   13.107  823.201   18.609  816.381   18.463  286.709   3.2453  285.520   3.2332 1.188690 4.581015 
1 1 1    5    3   44 o  238.332   1.9607  568.661   9.3456  567.081   13.161  570.267   13.273  237.999   2.7649  238.665   2.7807 -0.6661072 3.921334 
1 1 1    5    3   45 o  103.363   1.5376  106.906   3.1782  107.761   4.5325  106.079   4.4578  103.769   2.1839  102.956   2.1649 0.8127365 3.075128 
1 1 1    5    3   46 o  372.088   2.9120  1388.34   21.670  1393.24   30.732  1383.49   30.560  372.740   4.1225  371.436   4.1138 1.304108 5.823921 
1 1 1    5    3   47 o   59.863   2.1075   35.968   2.5170   34.462   3.6409   37.346   3.4833   58.657   3.1036   61.069   2.8520 -2.412609 4.214955 
1 1 1    5    3   48 o  150.855   1.5062  227.751   4.5439  227.342   6.3715  228.174   6.4820  150.718   2.1137  150.992   2.1465 -0.2738953 3.012484 
1 1 1    5    3   49 o   40.325   2.9428   16.315   2.3724   16.397   3.4081   16.237   3.3044   40.422   4.2157   40.229   4.1070 0.1930122 5.885546 
1 1 1    5    3   50 o   41.147   2.9921   17.124   2.4408   14.796   3.4965   19.338   3.4088   38.385   4.5545   43.908   3.8818 -5.522896 5.984262 
1 1 1    5    3   51 o   31.163   3.8547   9.9846   2.3359   9.1543   3.3876   10.737   3.2253   29.639   5.9242   32.688   4.9335 -3.049494 7.709474 
1 1 1    5    3   52 o   97.997   1.4951   96.065   2.9276   97.574   4.2456   94.696   4.0424   98.729   2.1501   97.265   2.0780 1.463470 2.990173 
1 1 1    5    3   53 o  109.315   1.4652  119.616   3.2034  119.784   4.5366  119.448   4.5240  109.392   2.0736  109.239   2.0707 0.1532135 2.930418 
1 1 1    5    3   54 o   73.276   1.7312   53.718   2.5352   56.776   3.6418   50.843   3.5312   75.298   2.4182   71.253   2.4780 4.045197 3.462394 
1 1 1    5    3   55 o  117.684   1.4544  138.706   3.4215  135.070   4.8674  142.258   4.8107  116.156   2.0952  119.211   2.0177 -3.055504 2.908777 
1 1 1    5    3   56 o  200.602   1.7249  402.625   6.9161  413.884   9.9933  392.273   9.5815  203.290   2.4579  197.915   2.4206 5.374100 3.449717 
1 1 1    5    3   57 o  217.289   1.8264  472.889   7.9365  478.143   11.324  467.817   11.127  218.474   2.5916  216.105   2.5744 2.369675 3.652884 
1 1 1    5    3   58 o  230.312   1.9137  531.479   8.8148  532.089   12.468  530.869   12.464  230.445   2.7052  230.180   2.7074 0.2646027 3.827311 
1 1 1    5    3   59 o   75.511   1.7512   57.118   2.6445   57.491   3.7309   56.741   3.7490   75.760   2.4623   75.263   2.4906 0.4967804 3.502325 
1 1 1    5    3   60 f   86.215   1.7006   74.298   2.9171   72.908   3.9137   76.037   4.3758   85.316   2.2936   87.114   2.5116 -1.797470 3.401267 
1 1 1    5    3   61 o  142.362   1.5770  202.430   4.4589  198.317   5.9367  207.752   6.7535  140.721   2.1094  144.004   2.3449 -3.283127 3.154078 
1 1 1    5    3   62 f   78.698   2.0418   62.938   2.6875   63.634   3.0636   60.616   5.5980   79.719   1.9215   77.678   3.6034 2.041031 4.083682 
1 1 1    5    3   63 o   76.771   2.0492   57.972   2.7012   56.910   3.0927   61.390   5.5465   75.378   2.0515   78.165   3.5480 -2.786484 4.098359 
1 1 1    5    3   64 o  141.719   1.7830  199.998   4.2533  198.834   4.8407  203.938   8.9080  140.922   1.7175  142.517   3.1253 -1.595078 3.566099 
1 1 1    5    3   65 o   19.666   5.3741   2.1045   2.5377   1.4441   2.8542   4.5963   5.5443   15.685   6.1863   23.647   8.7894 -7.962213 10.74823 
1 1 1    5    3   66 o   80.824   2.0666   65.040   2.8515   64.527   3.2643   66.693   5.8577   80.246   2.0340   81.402   3.5980 -1.156776 4.133104 
1 1 1    5    3   67 f  141.957   1.7789  201.861   4.3649  201.533   5.0339  202.855   8.7622  141.844   1.7745  142.070   3.0838 -0.2258301 3.557867 
1 1 1    5    3   68 o   55.596   2.9093   32.016   2.6903   32.678   3.0695   29.821   5.5880   57.035   2.6909   54.157   5.1591 2.877426 5.818696 
1 1 1    5    3   69 o   95.998   1.9492   93.320   3.1822   93.973   3.6504   91.251   6.4947   96.829   1.8850   95.168   3.4123 1.660820 3.898303 
1 1 1    5    3   70 o   61.575   2.7345   37.683   2.9055   37.063   3.3376   39.626   5.9042   60.711   2.7487   62.439   4.7280 -1.728119 5.468941 
1 1 1    5    3   71 o   83.051   2.2949   71.092   3.2686   72.599   3.7792   66.618   6.5117   85.029   2.2223   81.073   4.0159 3.955917 4.589778 
1 1 1    5    3   72 o   37.110   4.7466   14.001   2.9931   13.404   3.4406   15.858   6.0688   36.233   4.7480   37.986   8.2205 -1.753502 9.493187 
1 1 1    5    3   73 o   65.533   2.8497   42.858   3.1795   42.125   3.6300   45.274   6.5895   64.636   2.8080   66.430   4.9598 -1.793785 5.699495 
1 1 1    5    3   74 o  128.806   1.6766  167.614   4.1719  169.551   5.2759  164.383   6.8150  129.911   2.0306  127.701   2.6683 2.209465 3.353121 
1 1 1    5    3   75 o   82.342   2.1836   68.492   3.5751   67.798   4.7933   69.363   5.3671   81.920   2.9256   82.764   3.2424 -0.8441696 4.367207 
1 1 1    5    3   76 o   71.639   2.3187   52.055   3.3209   53.850   4.7077   50.277   4.6853   72.884   3.2296   70.395   3.3279 2.488525 4.637333 
1 1 1    5    3   77 o   36.185   4.4127   13.885   3.1218   12.679   4.2789   15.258   4.5648   34.191   6.4920   38.178   5.9783 -3.987045 8.825333 
1 1 1    5    3   78 o   97.716   1.8693   96.452   3.6530   94.889   5.1408   98.045   5.1919   96.913   2.6523   98.518   2.6350 -1.605141 3.738674 
1 1 1    5    3   79 o   42.245   3.7561   18.613   3.1646   19.892   4.4366   17.290   4.5152   43.799   5.0647   40.690   5.5483 3.109318 7.512273 
1 1 1    5    3   80 o   17.270   5.2082   0.4273   3.1877  -0.6764   4.4404   1.6010   4.5790   16.086   7.0919   18.454   7.6292 -2.367716 10.41635 
1 1 1    5    3   81 o   78.549   2.2301   62.636   3.4962   62.620   4.7938   62.655   5.1101   78.576   3.0504   78.522   3.2540 0.5362701E-01 4.460186 
1 1 1    5    3   82 o   87.276   2.1330   77.336   3.7170   83.355   5.3080   71.544   5.2066   90.646   2.9279   83.905   3.1027 6.740738 4.266041 
1 1 1    5    3   83 o   28.862   5.9479   9.5094   3.6439   8.8252   5.0435   10.257   5.2704   27.855   8.3770   29.870   8.4460 -2.015188 11.89574 
1 1 1    5    3   84 o   47.847   6.0008   26.531   5.0437   27.357   6.0319   24.611   9.1957   50.788   5.9384   44.906   10.429 5.881844 12.00161 
1 1 1    5    3   85 o   39.777   10.522   19.562   8.5016   19.562   8.5016  ?   ?    39.777   10.522  ?   ?       ?      ? 
1 1 1    5    3   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    3   90 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4    0 o  397.527   4.3426  1582.88   34.506  1574.11   48.553  1591.83   49.049  396.415   6.1273  398.638   6.1553 0.000000 0.000000 
1 1 1    5    4    1 o  317.929   2.4658  1011.42   15.679  1013.68   22.224  1009.17   22.123  318.283   3.4912  317.574   3.4831 0.7091675 4.931511 
1 1 1    5    4    2 o  241.814   1.9044  584.946   9.2101  582.906   12.988  587.009   13.063  241.389   2.6902  242.237   2.6963 -0.8478546 3.808818 
1 1 1    5    4    3 o  330.631   2.5611  1093.82   16.935  1100.32   24.096  1087.48   23.806  331.600   3.6333  329.662   3.6106 1.938477 5.122276 
1 1 1    5    4    4 o  318.346   2.4701  1013.88   15.725  1004.07   22.019  1024.08   22.464  316.776   3.4755  319.916   3.5109 -3.139313 4.940254 
1 1 1    5    4    5 o   77.277   1.2724   59.741   1.9644   63.337   2.7933   56.222   2.7632   79.579   1.7550   74.975   1.8427 4.603714 2.544758 
1 1 1    5    4    6 o  164.480   1.3920  270.470   4.5775  266.308   6.3755  274.898   6.5764  163.175   1.9536  165.786   1.9834 -2.610214 2.783943 
1 1 1    5    4    7 o  104.466   1.1807  109.142   2.4664  106.407   3.4749  111.918   3.5013  103.147   1.6844  105.785   1.6549 -2.637772 2.361361 
1 1 1    5    4    8 o  332.049   2.5727  1103.14   17.085  1106.69   24.240  1099.64   24.084  332.580   3.6443  331.519   3.6324 1.061371 5.145383 
1 1 1    5    4    9 o  151.361   1.7456  231.196   5.2327  210.296   7.7359  248.824   7.1046  144.996   2.6676  157.727   2.2522 -12.73012 3.491218 
1 1 1    5    4   10 o  471.730   3.6330  2227.10   34.273  2208.45   48.068  2246.39   48.881  469.723   5.1166  473.737   5.1591 -4.014648 7.266069 
1 1 1    5    4   11 o  360.636   2.7883  1301.25   20.111  1299.56   28.398  1302.95   28.485  360.402   3.9397  360.870   3.9467 -0.4682312 5.576586 
1 1 1    5    4   12 o  399.548   3.0829  1597.31   24.635  1592.25   34.734  1602.44   34.946  398.911   4.3536  400.185   4.3662 -1.273682 6.165813 
1 1 1    5    4   13 o  175.583   2.0374  308.269   7.1534  313.404   10.241  303.376   9.9968  177.010   2.8926  174.155   2.8701 2.854568 4.074887 
1 1 1    5    4   14 o  465.783   3.5870  2171.19   33.415  2170.53   47.238  2171.85   47.275  465.712   5.0716  465.854   5.0740 -0.1419067 7.174053 
1 1 1    5    4   15 o  275.342   2.1532  758.322   11.857  755.503   16.709  761.183   16.830  274.826   3.0399  275.857   3.0504 -1.030975 4.306485 
1 1 1    5    4   16 o  463.409   3.5697  2149.13   33.084  2149.55   46.792  2148.71   46.785  463.455   5.0482  463.364   5.0484 0.9109497E-01 7.139344 
1 1 1    5    4   17 o  113.477   1.2201  128.784   2.7691  127.999   3.9201  129.567   3.9121  113.131   1.7326  113.822   1.7185 -0.6908264 2.440282 
1 1 1    5    4   18 o  433.457   3.3432  1880.08   28.981  1870.44   40.775  1889.93   41.200  432.334   4.7156  434.580   4.7402 -2.245636 6.686331 
1 1 1    5    4   19 o  125.667   1.3826  158.712   3.4404  163.982   4.5990  152.013   5.1844  128.049   1.7958  123.285   2.1026 4.764015 2.765125 
1 1 1    5    4   20 o  604.610   4.6526  3660.31   56.256  3685.33   80.120  3635.98   79.009  606.645   6.6035  602.575   6.5559 4.069458 9.305180 
1 1 1    5    4   21 o  700.995   5.3926  4923.00   75.601  4951.79  107.540  4894.87  106.302  703.017   7.6485  698.972   7.6042 4.044128 10.78530 
1 1 1    5    4   22 o  544.002   4.1888  2962.90   45.574  2953.86   64.248  2972.06   64.658  543.167   5.9142  544.836   5.9337 -1.668579 8.377694 
1 1 1    5    4   23 f  535.023   4.1202  2866.08   44.088  2873.34   62.500  2858.89   62.200  535.696   5.8336  534.349   5.8201 1.346741 8.240404 
1 1 1    5    4   24 f  407.812   3.1517  1664.30   25.705  1676.26   36.599  1652.67   36.110  409.256   4.4714  406.368   4.4430 2.887817 6.303429 
1 1 1    5    4   25 o  410.478   3.1743  1686.23   26.058  1698.34   37.086  1674.43   36.623  411.932   4.5015  409.024   4.4768 2.907593 6.348652 
1 1 1    5    4   26 o  268.854   2.1250  723.067   11.426  719.700   16.065  726.513   16.253  268.221   2.9948  269.487   3.0155 -1.265747 4.249942 
1 1 1    5    4   27 o  251.119   2.0014  630.756   10.051  636.206   14.316  625.458   14.115  252.188   2.8383  250.049   2.8224 2.138962 4.002739 
1 1 1    5    4   28 o  141.144   1.3983  199.168   3.9443  197.280   5.4600  201.228   5.7041  140.445   1.9438  141.842   2.0107 -1.397659 2.796687 
1 1 1    5    4   29 o  120.887   1.4020  145.979   3.3841  143.096   4.6368  149.264   4.9503  119.612   1.9383  122.162   2.0261 -2.549301 2.803942 
1 1 1    5    4   30 f  120.259   1.4332  144.538   3.4441  142.084   4.7559  147.243   4.9941  119.187   1.9951  121.330   2.0581 -2.143387 2.866403 
1 1 1    5    4   31 o  423.708   3.2864  1797.35   27.849  1791.39   39.255  1803.39   39.514  423.002   4.6401  424.414   4.6551 -1.412598 6.572701 
1 1 1    5    4   32 o   66.894   1.9928   44.994   2.6526   48.814   3.6876   40.898   3.8186   69.853   2.6395   63.935   2.9863 5.918030 3.985651 
1 1 1    5    4   33 o  165.395   1.5518  273.644   5.1329  274.938   7.2324  272.331   7.2860  165.789   2.1812  165.000   2.2079 0.7887268 3.103616 
1 1 1    5    4   34 o  149.571   1.7652  223.417   5.2757  236.059   7.6376  211.881   7.2959  153.611   2.4860  145.531   2.5067 8.079773 3.530379 
1 1 1    5    4   35 o  171.549   1.9687  289.615   6.2835  307.560   11.328  281.640   7.5518  175.307   3.2309  167.790   2.2504 7.516953 3.937351 
1 1 1    5    4   36 f   42.188   3.1443   18.179   2.5980   21.514   3.5839   14.485   3.7716   46.355   3.8657   38.020   4.9600 8.334553 6.288506 
1 1 1    5    4   37 o  120.028   1.6595  144.827   3.9059  147.757   5.0766  140.576   6.1146  121.530   2.0886  118.527   2.5794 3.002953 3.319011 
1 1 1    5    4   38 o  149.335   1.5136  223.123   4.5201  227.386   6.4100  218.906   6.3749  150.755   2.1260  147.916   2.1549 2.838928 3.027112 
1 1 1    5    4   39 o  254.985   2.0687  650.849   10.550  650.706   14.885  650.993   14.954  254.957   2.9192  255.012   2.9320 -0.5494690E-01 4.137393 
1 1 1    5    4   40 o  140.350   1.4771  197.076   4.1461  196.244   5.8302  197.928   5.8972  140.050   2.0815  140.649   2.0964 -0.5991516 2.954238 
1 1 1    5    4   41 o  204.725   1.7464  419.451   7.1505  421.271   10.116  417.633   10.109  205.169   2.4653  204.281   2.4742 0.8881683 3.492742 
1 1 1    5    4   42 o   81.583   1.7054   66.499   2.7803   63.623   3.8391   69.671   4.0319   79.732   2.4075   83.435   2.4162 -3.702942 3.410875 
1 1 1    5    4   43 o  206.558   1.7484  426.709   7.2192  437.935   10.413  416.318   10.018  209.171   2.4890  203.946   2.4560 5.225403 3.496755 
1 1 1    5    4   44 o   83.274   1.6317   69.399   2.7173   69.832   3.8728   68.979   3.8137   83.530   2.3182   83.019   2.2969 0.5113068 3.263408 
1 1 1    5    4   45 o  177.622   1.5826  315.750   5.6220  319.104   7.9677  312.426   7.9339  178.561   2.2311  176.682   2.2452 1.879242 3.165254 
1 1 1    5    4   46 o   62.329   2.0814   39.009   2.5871   41.979   3.6319   35.950   3.6860   64.748   2.8046   59.910   3.0763 4.837818 4.162885 
1 1 1    5    4   47 o   85.877   1.5894   73.817   2.7292   73.823   3.8175   73.810   3.9034   85.882   2.2225   85.873   2.2728 0.8956909E-02 3.178871 
1 1 1    5    4   48 o  139.476   1.4465  194.688   4.0337  194.322   5.6322  195.073   5.7797  139.343   2.0210  139.609   2.0700 -0.2663269 2.892943 
1 1 1    5    4   49 o   77.003   1.7070   59.361   2.6281   61.377   3.7350   57.383   3.6986   78.299   2.3851   75.706   2.4427 2.592537 3.414013 
1 1 1    5    4   50 o  232.794   1.9179  542.675   8.9287  547.338   12.718  538.145   12.538  233.779   2.7202  231.809   2.7043 1.969620 3.835725 
1 1 1    5    4   51 o   28.230   4.3391   8.3798   2.3868   6.8056   3.3695   9.9651   3.3814   25.485   6.5705   30.975   5.6692 -5.490351 8.678217 
1 1 1    5    4   52 o  125.845   1.4485  158.564   3.6445  160.781   5.1146  156.278   5.1946  126.740   2.0177  124.949   2.0787 1.791077 2.896949 
1 1 1    5    4   53 o  121.722   1.4318  148.284   3.4849  149.310   4.9879  147.305   4.8710  122.133   2.0420  121.312   2.0076 0.8209610 2.863614 
1 1 1    5    4   54 o  108.590   1.4686  117.994   3.1876  119.478   4.5973  116.619   4.4237  109.246   2.1041  107.934   2.0493 1.311790 2.937144 
1 1 1    5    4   55 o  139.204   1.7767  194.083   4.9461  194.339   6.9597  193.821   7.0305  139.298   2.4981  139.110   2.5270 0.1883240 3.553331 
1 1 1    5    4   56 o   86.582   1.6181   74.994   2.7930   74.198   3.7912   75.939   4.1303   86.084   2.2020   87.080   2.3716 -0.9952316 3.236233 
1 1 1    5    4   57 o   89.512   1.6478   80.108   2.9423   78.492   4.0026   82.007   4.3400   88.535   2.2604   90.488   2.3981 -1.952705 3.295525 
1 1 1    5    4   58 f   70.635   1.7576   49.812   2.4743   48.132   3.3398   51.857   3.6837   69.323   2.4089   71.947   2.5600 -2.624763 3.515186 
1 1 1    5    4   59 o  168.879   1.8056  285.683   5.2754  285.593   6.0883  285.952   10.568  168.911   1.8022  168.847   3.1294 0.6340027E-01 3.611249 
1 1 1    5    4   60 o   12.668   4.1621  -2.4525   2.3477  -0.9824   2.6797  -7.3071   4.8697   12.261   5.4439   13.075   6.2972 -0.8137121 8.324143 
1 1 1    5    4   61 o  106.507   1.8033  112.733   3.2028  111.959   3.6301  115.451   6.8045  105.756   1.7163  107.258   3.1720 -1.502068 3.606545 
1 1 1    5    4   62 o  128.019   1.7100  163.487   3.7390  162.788   4.2846  165.718   7.6572  127.521   1.6799  128.517   2.9791 -0.9961395 3.420093 
1 1 1    5    4   63 o   61.261   2.4484   35.757   2.5765   34.037   2.9319   41.587   5.3989   58.266   2.5159   64.256   4.2010 -5.990005 4.896815 
1 1 1    5    4   64 o   77.502   2.1390   59.275   2.7941   58.402   3.1753   62.270   5.8814   76.345   2.0796   78.659   3.7386 -2.313324 4.278028 
1 1 1    5    4   65 o  149.134   1.8002  221.896   4.5351  220.835   5.1708  225.435   9.4401  148.493   1.7411  149.774   3.1514 -1.281250 3.600411 
1 1 1    5    4   66 o  151.463   1.8312  227.484   4.6544  225.242   5.2855  235.227   9.8222  149.960   1.7623  152.965   3.2106 -3.004898 3.662461 
1 1 1    5    4   67 o   29.550   5.1417   8.5078   2.5925   7.8705   2.9161   10.910   5.6619   27.328   5.5285   31.771   8.6708 -4.442528 10.28334 
1 1 1    5    4   68 o  134.618   1.8081  182.770   4.1452  183.497   4.7541  180.468   8.4656  135.327   1.7565  133.910   3.1609 1.417313 3.616173 
1 1 1    5    4   69 o  116.382   1.8500  134.637   3.6241  133.404   4.1219  138.838   7.6078  115.370   1.7864  117.393   3.2403 -2.022957 3.700074 
1 1 1    5    4   70 o   27.100   5.5602   6.0659   2.8981   4.0341   3.3148   12.658   5.9708   20.298   6.8639   33.903   8.7494 -13.60528 11.12049 
1 1 1    5    4   71 o   62.565   2.8611   36.414   3.0765   33.587   3.4842   46.417   6.5544   57.716   3.0184   67.413   4.8613 -9.696548 5.722184 
1 1 1    5    4   72 o  186.758   2.0829  350.949   6.6387  350.092   7.6112  353.672   13.573  186.711   2.0382  186.804   3.6331 -0.9312439E-01 4.165761 
1 1 1    5    4   73 o   43.295   4.2255   16.955   3.1485   14.834   3.5460   24.853   6.8438   38.059   4.6585   48.531   7.0510 -10.47149 8.450927 
1 1 1    5    4   74 f   32.806   5.7211   11.288   3.2319   10.775   3.6465   13.167   6.9788   31.708   5.9690   33.905   9.7619 -2.196180 11.44218 
1 1 1    5    4   75 o   44.649   4.3425   18.850   3.3215   17.109   3.7513   25.173   7.1466   40.806   4.5965   48.492   7.3689 -7.685116 8.684967 
1 1 1    5    4   76 o  119.088   1.8470  143.092   4.3659  143.235   5.8302  142.910   6.5876  119.220   2.4452  118.955   2.7689 0.2646713 3.694026 
1 1 1    5    4   77 f  159.947   1.6979  257.935   5.4297  258.456   7.5866  257.387   7.7745  160.130   2.3689  159.764   2.4331 0.3661499 3.395837 
1 1 1    5    4   78 f   93.025   2.0300   87.394   3.7677   90.295   5.5580   84.927   5.1250   94.421   2.9432   91.628   2.7966 2.793076 4.060006 
1 1 1    5    4   79 o  160.121   1.7130  258.475   5.4851  259.152   7.7078  257.780   7.8072  160.343   2.4035  159.899   2.4413 0.4447937 3.425925 
1 1 1    5    4   80 o   58.625   2.8205   35.345   3.2898   37.242   4.5133   33.194   4.8055   60.395   3.7365   56.856   4.2261 3.539299 5.641026 
1 1 1    5    4   81 o   38.119   4.3750   15.432   3.3331   15.526   4.6393   15.331   4.7919   38.285   6.0589   37.953   6.3129 0.3317413 8.750055 
1 1 1    5    4   82 o   42.133   4.6503   19.825   3.6758   24.504   5.0480   14.545   5.3630   48.423   5.2124   35.843   7.7027 12.58046 9.300558 
1 1 1    5    4   83 o   80.455   2.7212   68.207   4.2130   75.264   5.4619   57.840   6.6197   86.048   3.1738   74.863   4.4212 11.18452 5.442409 
1 1 1    5    4   84 o   26.130   9.3417   7.4185   6.1966   7.4185   6.1966  ?   ?    26.130   9.3417  ?   ?       ?      ? 
1 1 1    5    4   85 o   41.806   10.834   21.969   9.1304   21.969   9.1304  ?   ?    41.806   10.834  ?   ?       ?      ? 
1 1 1    5    4   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    4   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5    0 o  670.894   7.3067  4511.84   97.988  4519.46  138.815  4504.28  138.339  671.458   10.342  670.331   10.324 0.000000 0.000000 
1 1 1    5    5    1 o  239.334   1.8838  572.905   9.0165  576.325   12.825  569.562   12.679  240.040   2.6714  238.628   2.6567 1.412079 3.767513 
1 1 1    5    5    2 o  203.656   1.6354  414.689   6.6596  420.888   9.5456  408.811   9.2955  205.138   2.3266  202.174   2.2989 2.963974 3.270797 
1 1 1    5    5    3 o  185.132   1.5145  342.787   5.6075  342.114   7.9266  343.460   7.9337  184.950   2.1429  185.314   2.1406 -0.3634949 3.028906 
1 1 1    5    5    4 f  634.432   4.8817  4030.59   61.937  4002.11   86.941  4059.95   88.260  632.160   6.8765  636.704   6.9310 -4.544373 9.763417 
1 1 1    5    5    5 o  122.564   1.3016  150.919   3.1673  156.701   4.2782  143.906   4.7115  125.175   1.7089  119.954   1.9639 5.220764 2.603287 
1 1 1    5    5    6 o  341.341   2.6422  1165.50   18.036  1156.10   25.312  1175.19   25.707  339.943   3.7230  342.738   3.7502 -2.795166 5.284432 
1 1 1    5    5    7 o  427.587   3.2957  1829.46   28.184  1834.77   39.977  1824.22   39.740  428.203   4.6680  426.972   4.6537 1.231201 6.591438 
1 1 1    5    5    8 o   73.774   1.2846   54.415   1.8951   53.360   2.6535   55.514   2.7075   73.044   1.8163   74.504   1.8171 -1.459358 2.569193 
1 1 1    5    5    9 o  376.929   2.9114  1421.46   21.948  1418.02   30.969  1424.93   31.109  376.471   4.1130  377.387   4.1216 -0.9153748 5.822806 
1 1 1    5    5   10 o  368.646   2.8489  1359.64   21.005  1363.74   29.794  1355.59   29.617  369.199   4.0349  368.094   4.0230 1.104675 5.697834 
1 1 1    5    5   11 o  216.127   1.7305  467.192   7.4803  466.140   10.565  468.251   10.592  215.883   2.4470  216.371   2.4477 -0.4882507 3.461077 
1 1 1    5    5   12 o  437.627   3.3729  1916.50   29.521  1921.33   41.851  1911.71   41.648  438.177   4.7756  437.078   4.7644 1.098663 6.745824 
1 1 1    5    5   13 o  421.325   3.2513  1776.32   27.397  1776.98   38.749  1775.66   38.741  421.404   4.5976  421.246   4.5984 0.1573486 6.502578 
1 1 1    5    5   14 o  397.645   3.0711  1581.48   24.416  1557.42   33.998  1607.10   35.086  394.525   4.3088  400.766   4.3774 -6.240448 6.142220 
1 1 1    5    5   15 o  298.183   2.3236  889.435   13.857  890.173   19.604  888.698   19.590  298.306   3.2859  298.059   3.2863 0.2473450 4.647188 
1 1 1    5    5   16 o  370.873   2.8685  1376.14   21.276  1382.65   30.235  1369.76   29.945  371.741   4.0667  370.005   4.0466 1.735687 5.736952 
1 1 1    5    5   17 o  353.366   2.7389  1249.28   19.356  1250.70   27.405  1247.87   27.343  353.566   3.8756  353.167   3.8711 0.3998108 5.477715 
1 1 1    5    5   18 o   89.387   1.3063   79.912   2.3343   82.877   3.3155   76.997   3.2872   91.032   1.8211   87.743   1.8732 3.289047 2.612509 
1 1 1    5    5   19 o  523.699   4.0323  2745.51   42.232  2764.73   60.142  2726.82   59.315  525.504   5.7223  521.893   5.6827 3.610718 8.064639 
1 1 1    5    5   20 o  140.130   1.3209  196.382   3.7015  195.932   5.1952  196.846   5.2751  139.967   1.8559  140.292   1.8800 -0.3257294 2.641746 
1 1 1    5    5   21 o  250.613   1.9848  627.892   9.9435  640.247   14.327  616.409   13.812  252.990   2.8316  248.237   2.7819 4.753036 3.969499 
1 1 1    5    5   22 o  158.182   1.4185  250.269   4.4875  251.637   6.3261  248.883   6.3667  158.617   1.9941  157.747   2.0180 0.8708954 2.837071 
1 1 1    5    5   23 o  567.588   4.3732  3226.07   49.635  3264.51   71.005  3189.34   69.412  570.889   6.2188  564.288   6.1504 6.601440 8.746446 
1 1 1    5    5   24 o  123.649   1.5473  152.431   3.8086  148.138   5.1128  157.783   5.7087  121.701   2.1005  125.598   2.2726 -3.897263 3.094667 
1 1 1    5    5   25 o  180.686   1.5536  326.414   5.6119  322.426   7.8041  330.684   8.0757  179.544   2.1733  181.828   2.2207 -2.283920 3.107207 
1 1 1    5    5   26 o  174.721   1.6550  306.726   5.7391  317.971   7.7391  292.987   8.5547  178.298   2.1703  171.144   2.4993 7.154251 3.310033 
1 1 1    5    5   27 o  349.103   2.7178  1219.51   18.975  1211.78   26.643  1227.47   27.030  347.981   3.8282  350.224   3.8589 -2.243622 5.435672 
1 1 1    5    5   28 o  331.279   2.5879  1098.12   17.144  1090.75   24.054  1105.73   24.442  330.149   3.6429  332.408   3.6766 -2.258423 5.175710 
1 1 1    5    5   29 o  312.507   2.4598  976.756   15.368  961.078   21.365  993.565   22.122  309.912   3.4469  315.102   3.5103 -5.190582 4.919668 
1 1 1    5    5   30 o  168.892   1.5480  285.262   5.2284  290.711   7.4537  279.984   7.3359  170.479   2.1861  167.304   2.1924 3.174881 3.096056 
1 1 1    5    5   31 o   90.806   1.7998   83.614   3.1848   88.061   4.1314   77.101   5.0000   93.827   2.2016   87.785   2.8478 6.041664 3.599624 
1 1 1    5    5   32 o  313.707   2.4753  984.739   15.528  996.122   22.168  973.772   21.758  315.486   3.5133  311.928   3.4877 3.557495 4.950531 
1 1 1    5    5   33 o  119.986   1.4714  143.934   3.5299  140.737   4.9194  147.326   5.0680  118.614   2.0737  121.359   2.0880 -2.744362 2.942821 
1 1 1    5    5   34 o   69.571   1.9426   48.463   2.7011   49.671   3.7825   47.206   3.8586   70.457   2.6843   68.684   2.8089 1.772202 3.885257 
1 1 1    5    5   35 o  164.993   1.5480  272.344   5.1079  276.255   7.2435  268.476   7.2040  166.172   2.1795  163.815   2.1988 2.356812 3.095991 
1 1 1    5    5   36 o  109.720   1.5006  120.500   3.2914  123.001   4.6170  117.916   4.6933  110.879   2.0820  108.561   2.1616 2.317993 3.001199 
1 1 1    5    5   37 o   41.771   2.8849   17.472   2.4093   17.078   3.3526   17.893   3.4645   41.285   4.0604   42.257   4.0994 -0.9719849 5.769866 
1 1 1    5    5   38 o   47.282   2.6127   22.394   2.4706   22.576   3.4871   22.211   3.5008   47.475   3.6726   47.089   3.7172 0.3855095 5.225479 
1 1 1    5    5   39 o   89.760   1.5807   80.619   2.8377   80.220   4.0112   81.018   4.0151   89.538   2.2399   89.982   2.2311 -0.4443588 3.161489 
1 1 1    5    5   40 o  211.244   1.7680  446.352   7.4656  438.963   10.359  454.338   10.769  209.428   2.4731  213.060   2.5273 -3.632324 3.535979 
1 1 1    5    5   41 o  106.364   1.4565  113.248   3.0959  114.412   4.3057  112.002   4.4548  106.932   2.0133  105.797   2.1053 1.135170 2.913039 
1 1 1    5    5   42 o  122.404   1.4150  149.957   3.4629  151.653   4.8536  148.199   4.9421  123.110   1.9713  121.698   2.0305 1.412239 2.829956 
1 1 1    5    5   43 o   87.196   1.5334   76.089   2.6740   76.082   3.7980   76.096   3.7655   87.191   2.1779   87.200   2.1591 -0.8522034E-02 3.066799 
1 1 1    5    5   44 o  193.949   1.6616  376.514   6.4453  377.167   9.0918  375.855   9.1386  194.119   2.3418  193.779   2.3580 0.3391418 3.323277 
1 1 1    5    5   45 o  129.653   1.4166  168.225   3.6731  170.016   5.1902  166.429   5.1988  130.345   1.9910  128.962   2.0157 1.383347 2.833157 
1 1 1    5    5   46 o  164.581   1.5181  271.084   4.9967  274.126   7.1002  268.099   7.0332  165.495   2.1451  163.666   2.1486 1.829483 3.036146 
1 1 1    5    5   47 o  137.980   1.4198  190.445   3.9171  195.091   5.6156  186.042   5.4668  139.618   2.0111  136.342   2.0048 3.276215 2.839648 
1 1 1    5    5   48 o  159.508   1.4929  254.648   4.7624  256.780   6.7488  252.532   6.7215  160.173   2.1067  158.842   2.1158 1.331161 2.985753 
1 1 1    5    5   49 o  130.143   1.5419  169.995   3.9592  166.684   6.0902  172.417   5.2105  129.032   2.3600  131.254   1.9849 -2.222534 3.083704 
1 1 1    5    5   50 o  170.870   1.5372  292.245   5.2525  290.155   7.3603  294.414   7.4978  170.249   2.1616  171.492   2.1861 -1.242935 3.074329 
1 1 1    5    5   51 o  143.640   1.4392  206.515   4.1344  207.344   5.8698  205.699   5.8243  143.926   2.0392  143.354   2.0314 0.5712891 2.878375 
1 1 1    5    5   52 o   75.802   1.7631   57.455   2.6704   55.532   3.6797   59.596   3.8815   74.465   2.4708   77.140   2.5159 -2.674973 3.526239 
1 1 1    5    5   53 o  161.294   1.6104  260.904   5.1722  265.128   7.0248  255.903   7.6433  162.733   2.1584  159.855   2.3907 2.877258 3.220881 
1 1 1    5    5   54 o   15.680   4.5647   0.7398   2.3175   1.3220   3.1749   0.0758   3.3907   16.218   6.4835   15.141   6.4274 1.077182 9.129492 
1 1 1    5    5   55 o  133.403   1.6610  179.023   3.8411  179.837   4.4427  176.613   7.6441  134.055   1.6570  132.751   2.8791 1.303833 3.321914 
1 1 1    5    5   56 o  125.690   1.6648  156.437   3.6107  154.734   4.1509  161.735   7.3198  124.346   1.6691  127.034   2.8810 -2.688377 3.329603 
1 1 1    5    5   57 o  141.937   1.6998  201.460   4.1759  201.139   4.8189  202.427   8.3677  141.767   1.6996  142.106   2.9442 -0.3393250 3.399533 
1 1 1    5    5   58 o  111.363   1.7203  125.379   3.3029  126.505   3.8142  122.005   6.6036  112.424   1.6964  110.301   2.9934 2.122261 3.440677 
1 1 1    5    5   59 o   22.765   5.1604   4.8910   2.3989   4.6599   2.7636   5.5971   4.8310   21.232   6.1528   24.297   8.2863 -3.065350 10.32082 
1 1 1    5    5   60 o   74.594   2.1470   57.719   2.6590   59.328   3.0360   52.421   5.5092   76.971   1.9722   72.216   3.8144 4.755295 4.294055 
1 1 1    5    5   61 o  121.569   1.6846  152.263   3.5977  157.130   4.2213  139.345   6.8773  125.284   1.6847  117.854   2.9177 7.429832 3.369157 
1 1 1    5    5   62 o  124.349   1.6980  154.186   3.6467  153.396   4.2002  156.604   7.3497  123.780   1.6966  124.918   2.9418 -1.138443 3.395985 
1 1 1    5    5   63 o   77.533   2.1284   61.767   2.7873   63.046   3.1991   57.737   5.6788   79.327   2.0164   75.739   3.7490 3.588287 4.256834 
1 1 1    5    5   64 o   40.614   4.1426   19.167   2.5781   20.951   2.9561   13.500   5.2694   45.653   3.2376   35.575   7.6264 10.07738 8.285185 
1 1 1    5    5   65 o  113.805   1.7217  127.498   3.3380  125.366   3.8093  134.551   6.9280  111.883   1.7024  115.728   2.9932 -3.844757 3.443468 
1 1 1    5    5   66 o   59.766   2.6376   36.104   2.6710   36.175   3.0556   35.876   5.4991   60.026   2.5453   59.506   4.6206 0.5192108 5.275262 
1 1 1    5    5   67 o  132.250   1.8000  174.463   4.0427  173.429   4.6193  177.846   8.3561  131.562   1.7555  132.939   3.1428 -1.376144 3.599918 
1 1 1    5    5   68 o  138.131   1.8150  186.949   4.2112  183.094   4.7723  200.507   8.9507  135.163   1.7654  141.098   3.1718 -5.935150 3.629996 
1 1 1    5    5   69 f  170.445   1.9456  292.658   5.6770  292.996   6.5226  291.603   11.528  170.918   1.9081  169.971   3.3913 0.9474487 3.891206 
1 1 1    5    5   70 o   50.321   3.5888   26.979   2.9300   27.826   3.3245   24.031   6.2007   52.513   3.1654   48.128   6.4419 4.385509 7.177643 
1 1 1    5    5   71 o   51.907   3.5081   25.731   3.0491   24.286   3.4284   31.203   6.6691   48.976   3.5001   54.837   6.0809 -5.861042 7.016212 
1 1 1    5    5   72 o  109.428   2.1115  121.125   3.9262  121.307   4.4971  120.543   8.0512  109.885   2.0463  108.971   3.6942 0.9132996 4.223085 
1 1 1    5    5   73 o   44.609   4.2908   19.615   3.3239   18.524   3.8035   23.143   6.8379   42.547   4.4698   46.671   7.3257 -4.123882 8.581600 
1 1 1    5    5   74 o   43.113   4.6517   19.121   3.3701   18.388   3.8715   21.416   6.8473   42.314   4.5747   43.911   8.1009 -1.597523 9.303415 
1 1 1    5    5   75 o   71.821   2.8019   52.500   3.4388   52.377   3.9477   52.884   7.0014   72.022   2.7406   71.620   4.8879 0.4019547 5.603806 
1 1 1    5    5   76 o   19.489   5.4053  -2.6135   3.1013  -6.2323   3.5518   8.9988   6.3625   10.537   5.1421   28.441   9.5094 -17.90408 10.81066 
1 1 1    5    5   77 o   29.126   5.4454   9.6616   3.2754   11.651   4.4945   7.4085   4.7831   32.376   7.1333   25.875   8.2295 6.500423 10.89078 
1 1 1    5    5   78 o   50.323   3.1454   26.018   3.1646   26.878   4.4872   25.167   4.4637   51.169   4.3847   49.476   4.5109 1.692860 6.290790 
1 1 1    5    5   79 f   65.532   2.4784   43.689   3.2436   40.521   4.5175   47.059   4.6602   63.056   3.5821   68.008   3.4262 -4.951466 4.956845 
1 1 1    5    5   80 o   95.940   1.9050   93.064   3.6510   99.383   5.2233   87.026   5.1055   99.148   2.6341   92.733   2.7528 6.415276 3.810014 
1 1 1    5    5   81 o   48.050   3.8172   24.733   3.5463   31.316   4.9792   17.956   5.0522   55.017   4.5251   41.083   6.1489 13.93435 7.634471 
1 1 1    5    5   82 o  120.048   2.0011  147.297   4.7407  155.861   6.3315  136.370   7.1519  124.199   2.5489  115.896   3.0855 8.302727 4.002151 
1 1 1    5    5   83 o   18.499   6.1093  -3.9716   4.5371  -4.8774   5.1475  -0.8177   9.6053   14.393   6.7865   22.605   10.161 -8.212154 12.21856 
1 1 1    5    5   84 o   66.367   4.7871   45.880   6.3541   45.880   6.3541  ?   ?    66.367   4.7871  ?   ?       ?      ? 
1 1 1    5    5   85 o  109.531   4.3778  124.170   9.5900  124.170   9.5900  ?   ?   109.531   4.3778  ?   ?       ?      ? 
1 1 1    5    5   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    5   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6    0 o   57.123   2.4879   32.278   2.7878   39.097   4.3268   27.438   3.6453   62.228   3.4997   52.018   3.5371 -0.000000 0.000000 
1 1 1    5    6    1 o  709.045   5.4569  5036.79   77.384  5042.92  109.568  5030.69  109.307  709.474   7.7217  708.615   7.7127 0.8593750 10.91382 
1 1 1    5    6    2 o  765.714   5.8957  5875.92   90.288  5883.10  127.837  5868.76  127.535  766.180   8.3425  765.247   8.3330 0.9321289 11.79134 
1 1 1    5    6    3 o  451.538   3.4823  2040.25   31.446  2054.03   44.782  2026.85   44.167  453.041   4.9424  450.035   4.9071 3.006042 6.964645 
1 1 1    5    6    4 o  586.125   4.5121  3439.47   52.889  3413.48   74.229  3466.27   75.378  583.879   6.3565  588.370   6.4056 -4.491333 9.024267 
1 1 1    5    6    5 o   97.170   1.2742   94.763   2.4617   97.943   3.3396   90.979   3.6430   98.962   1.6873   95.378   1.9098 3.583977 2.548387 
1 1 1    5    6    6 o  355.898   2.7550  1267.16   19.609  1259.66   27.566  1274.85   27.900  354.832   3.8844  356.964   3.9080 -2.131561 5.510023 
1 1 1    5    6    7 o  357.423   2.7668  1278.07   19.777  1270.98   27.825  1285.30   28.116  356.422   3.9034  358.423   3.9221 -2.001068 5.533501 
1 1 1    5    6    8 o  334.603   2.5947  1120.06   17.364  1116.99   24.497  1123.16   24.616  334.142   3.6656  335.064   3.6733 -0.9218445 5.189390 
1 1 1    5    6    9 o  342.980   2.6583  1176.87   18.235  1173.87   25.721  1179.90   25.855  342.541   3.7545  343.419   3.7644 -0.8777161 5.316626 
1 1 1    5    6   10 o  432.781   3.3398  1874.33   28.908  1873.76   40.863  1874.91   40.902  432.715   4.7217  432.847   4.7248 -0.1315613 6.679675 
1 1 1    5    6   11 o  132.822   1.2788  176.402   3.3966  178.823   4.8451  174.062   4.7629  133.718   1.8117  131.926   1.8052 1.792114 2.557508 
1 1 1    5    6   12 o  351.879   2.7266  1238.70   19.188  1246.38   27.315  1231.22   26.959  352.955   3.8695  350.803   3.8425 2.151794 5.453203 
1 1 1    5    6   13 o  361.732   2.8036  1309.19   20.283  1306.60   28.633  1311.79   28.737  361.374   3.9617  362.090   3.9682 -0.7161255 5.607272 
1 1 1    5    6   14 o  283.887   2.2215  806.199   12.613  806.545   17.844  805.854   17.831  283.948   3.1421  283.826   3.1413 0.1215820 4.443017 
1 1 1    5    6   15 o  257.696   2.0324  664.131   10.473  671.597   14.984  657.000   14.645  259.112   2.8913  256.281   2.8572 2.830505 4.064873 
1 1 1    5    6   16 o   85.321   1.3510   72.790   2.3050   74.157   3.2889   71.470   3.2315   86.109   1.9097   84.534   1.9114 1.574738 2.701913 
1 1 1    5    6   17 o  217.685   1.7558  473.984   7.6440  475.426   10.824  472.550   10.797  218.015   2.4823  217.354   2.4837 0.6606140 3.511532 
1 1 1    5    6   18 o  235.306   1.8775  553.725   8.8345  561.060   12.630  546.698   12.362  236.831   2.6665  233.781   2.6439 3.050430 3.755063 
1 1 1    5    6   19 f  295.873   2.6852  873.611   15.857  841.999   21.599  910.568   23.353  290.086   3.7228  301.660   3.8707 -11.57339 5.370474 
1 1 1    5    6   20 o  467.654   3.6081  2189.24   33.745  2204.98   48.048  2173.91   47.402  469.311   5.1190  465.997   5.0861 3.313995 7.216173 
1 1 1    5    6   21 o  187.817   1.5847  352.522   5.9477  345.687   8.2173  360.044   8.6198  185.907   2.2101  189.727   2.2716 -3.820160 3.169322 
1 1 1    5    6   22 o   81.564   1.4750   66.420   2.3996   65.016   3.2600   68.081   3.5449   80.625   2.0217   82.503   2.1484 -1.877953 2.950047 
1 1 1    5    6   23 o  337.879   2.6332  1142.21   17.792  1132.84   24.934  1151.92   25.396  336.469   3.7052  339.288   3.7426 -2.819183 5.266457 
1 1 1    5    6   24 o  509.242   4.2527  2592.67   42.764  2631.09   66.165  2565.10   56.042  512.405   6.4563  506.079   5.5369 6.326233 8.505372 
1 1 1    5    6   25 o  245.130   1.9660  601.032   9.6369  595.871   13.482  606.423   13.780  244.055   2.7621  246.206   2.7985 -2.150284 3.932027 
1 1 1    5    6   26 o  104.687   1.5987  108.956   3.2706  106.581   4.1787  112.710   5.2546  103.227   2.0240  106.147   2.4751 -2.920219 3.197360 
1 1 1    5    6   27 o  451.881   3.4949  2044.69   31.584  2033.59   44.414  2056.04   44.923  450.643   4.9278  453.120   4.9571 -2.476959 6.989765 
1 1 1    5    6   28 o  273.647   2.1793  749.232   11.927  746.626   16.789  751.887   16.946  273.167   3.0730  274.127   3.0908 -0.9598389 4.358530 
1 1 1    5    6   29 o  526.321   4.0667  2776.05   42.808  2777.78   60.574  2774.32   60.505  526.485   5.7527  526.157   5.7497 0.3278198 8.133429 
1 1 1    5    6   30 o  166.059   1.6484  275.609   5.4343  277.913   8.2139  273.816   7.2472  166.672   2.4641  165.446   2.1902 1.225693 3.296784 
1 1 1    5    6   31 o  270.721   2.3373  734.203   12.551  728.122   18.968  738.939   16.739  269.708   3.5165  271.734   3.0800 -2.026245 4.674584 
1 1 1    5    6   32 o  234.202   1.9183  548.380   8.9805  562.752   12.968  535.136   12.449  237.146   2.7341  231.257   2.6916 5.889481 3.836657 
1 1 1    5    6   33 o  200.615   1.7089  402.642   6.8562  408.004   9.7683  397.435   9.6255  201.931   2.4187  199.298   2.4148 2.632599 3.417853 
1 1 1    5    6   34 o  111.679   1.6696  124.560   3.7237  120.613   5.1005  129.065   5.4489  109.790   2.3228  113.569   2.3989 -3.779381 3.339222 
1 1 1    5    6   35 o   76.167   1.7349   58.062   2.6399   61.701   3.7598   54.524   3.7076   78.522   2.3941   73.812   2.5115 4.710571 3.469805 
1 1 1    5    6   36 o  203.895   1.7226  416.015   7.0244  419.128   9.9736  412.952   9.8949  204.652   2.4367  203.139   2.4355 1.513382 3.445171 
1 1 1    5    6   37 o   46.387   2.6001   21.554   2.4119   21.494   3.3814   21.615   3.4413   46.323   3.6499   46.452   3.7042 -0.1290054 5.200236 
1 1 1    5    6   38 o  100.381   1.4728  100.829   2.9567  101.822   4.1749   99.831   4.1880  100.877   2.0693   99.885   2.0964 0.9920654 2.945639 
1 1 1    5    6   39 o   37.586   3.1112   14.187   2.3324   15.467   3.3106   12.925   3.2865   39.277   4.2144   35.896   4.5779 3.381466 6.222445 
1 1 1    5    6   40 o  110.487   1.4166  122.085   3.1290  127.105   4.4779  117.297   4.3739  112.706   1.9866  108.269   2.0199 4.437042 2.833120 
1 1 1    5    6   41 o  142.447   1.4351  203.058   4.0883  204.134   5.7603  201.965   5.8035  142.828   2.0165  142.066   2.0425 0.7617950 2.870247 
1 1 1    5    6   42 o  174.232   1.5550  303.812   5.4185  305.761   7.6709  301.872   7.6550  174.790   2.1943  173.674   2.2038 1.115860 3.109975 
1 1 1    5    6   43 o  162.171   1.4983  263.205   4.8595  263.940   6.8422  262.458   6.9029  162.400   2.1066  161.942   2.1313 0.4578094 2.996675 
1 1 1    5    6   44 o  101.495   1.5505  102.492   3.1280  108.400   4.7427   97.943   4.1615  104.065   2.2787   98.925   2.1033 5.139580 3.101064 
1 1 1    5    6   45 o  106.880   1.4086  114.238   3.0096  117.188   4.3370  111.498   4.1797  108.209   2.0040  105.551   1.9800 2.658401 2.817120 
1 1 1    5    6   46 o   91.046   1.4996   82.829   2.7284   87.341   3.9485   78.706   3.7744   93.415   2.1134   88.676   2.1282 4.738716 2.999291 
1 1 1    5    6   47 o  193.574   1.6522  374.965   6.3942  369.219   8.9073  381.075   9.1847  192.046   2.3190  195.102   2.3538 -3.055756 3.304300 
1 1 1    5    6   48 o  139.549   1.5112  195.297   4.2038  199.905   5.7565  190.031   6.1535  141.322   2.0367  137.775   2.2332 3.547318 3.022430 
1 1 1    5    6   49 o  117.815   1.4374  139.213   3.3402  140.648   4.3869  137.233   5.1522  118.549   1.8503  117.081   2.2003 1.467293 2.874845 
1 1 1    5    6   50 o  169.494   1.5694  288.215   5.2131  290.674   6.7466  284.571   8.2125  170.413   1.9795  168.575   2.4358 1.837997 3.138735 
1 1 1    5    6   51 o   39.720   3.9887   17.923   2.3880   19.237   2.7083   13.332   5.0621   43.808   3.0911   35.632   7.3542 8.175362 7.977396 
1 1 1    5    6   52 o  139.495   1.6707  194.608   4.0839  194.339   4.7430  195.377   8.0305  139.356   1.7017  139.634   2.8756 -0.2785645 3.341379 
1 1 1    5    6   53 o  102.138   1.7284  105.691   3.0569  106.931   3.5403  102.055   6.0602  103.369   1.7124  100.906   3.0029 2.462524 3.456860 
1 1 1    5    6   54 o  217.408   2.0986  474.210   7.9153  474.647   9.1508  472.911   15.774  217.735   2.1014  217.081   3.6332 0.6540222 4.197109 
1 1 1    5    6   55 o   68.427   2.2068   46.222   2.6543   45.451   3.0766   48.466   5.2491   67.370   2.2833   69.485   3.7772 -2.114693 4.413698 
1 1 1    5    6   56 o  179.831   1.8418  323.543   5.8039  323.013   6.7404  325.065   11.414  179.633   1.8762  180.030   3.1699 -0.3974609 3.683551 
1 1 1    5    6   57 o   20.733   5.2726   2.9684   2.4291   2.1526   2.7587   5.7835   5.1248   16.653   6.1980   24.813   8.5316 -8.159895 10.54525 
1 1 1    5    6   58 o   27.167   4.9456   7.5662   2.4209   7.4641   2.7754   7.8912   4.9507   26.722   5.3821   27.613   8.2987 -0.8909988 9.891176 
1 1 1    5    6   59 o   29.847   4.6368   11.389   2.4977   13.672   2.8711   4.2854   5.0647   36.875   3.8931   22.820   8.4168 14.05467 9.273580 
1 1 1    5    6   60 o  156.997   1.7575  247.205   4.8296  247.344   5.6087  246.805   9.4989  157.174   1.7842  156.820   3.0286 0.3542480 3.515083 
1 1 1    5    6   61 o   63.048   2.4204   41.635   2.5868   43.273   2.9895   36.752   5.1605   65.709   2.2748   60.386   4.2729 5.322716 4.840708 
1 1 1    5    6   62 o   47.576   2.9734   20.892   2.4749   19.073   2.8229   26.932   5.1452   43.563   3.2400   51.589   4.9867 -8.025597 5.946872 
1 1 1    5    6   63 o  126.013   1.6983  158.560   3.7250  157.853   4.3081  160.657   7.4150  125.547   1.7158  126.478   2.9313 -0.9316406 3.396529 
1 1 1    5    6   64 f   90.503   1.8745   82.317   2.9028   82.409   3.3339   82.031   5.9018   90.696   1.8379   90.310   3.2675 0.3862610 3.748966 
1 1 1    5    6   65 o   51.236   2.9238   26.553   2.5432   26.568   2.9113   26.502   5.2248   51.414   2.8312   51.059   5.1165 0.3554573 5.847616 
1 1 1    5    6   66 o   81.513   1.9792   66.275   2.8384   65.721   3.2988   67.853   5.5707   80.960   2.0373   82.067   3.3940 -1.107185 3.958493 
1 1 1    5    6   67 o   29.987   5.0864   8.3939   2.6636   7.1109   3.0349   12.696   5.5577   25.832   5.9864   34.141   8.2248 -8.308870 10.17272 
1 1 1    5    6   68 o   56.635   2.8637   30.517   2.7796   28.792   3.1557   36.486   5.8712   53.464   2.9512   59.806   4.9085 -6.341537 5.727414 
1 1 1    5    6   69 o   70.702   2.5186   50.523   3.0394   50.479   3.4869   50.663   6.2018   70.851   2.4607   70.553   4.3952 0.2985001 5.037126 
1 1 1    5    6   70 o   65.893   2.7569   42.121   3.1558   40.226   3.6152   48.189   6.4686   63.155   2.8621   68.630   4.7127 -5.474426 5.513700 
1 1 1    5    6   71 o   65.292   2.8623   41.471   3.1955   39.771   3.6362   47.238   6.6969   62.771   2.8964   67.812   4.9378 -5.041317 5.724614 
1 1 1    5    6   72 o   22.295   5.8730   4.2445   3.1188   4.0165   3.5653   4.9876   6.4367   20.326   7.1037   24.263   9.3543 -3.937078 11.74590 
1 1 1    5    6   73 o   25.145   5.9661   4.9130   3.2487   2.7802   3.7417   11.444   6.5479   18.680   7.1500   31.611   9.5527 -12.93073 11.93211 
1 1 1    5    6   74 o   83.829   2.4847   68.679   3.5969   66.141   4.1154   76.889   7.4029   80.989   2.5407   86.668   4.2708 -5.678864 4.969408 
1 1 1    5    6   75 o   16.799   5.2044  -0.2664   3.2810   1.6053   3.7927  -5.8337   6.5410   17.226   7.0044   16.372   7.6995 0.8540745 10.40880 
1 1 1    5    6   76 o   56.818   3.4492   34.599   3.2595   35.672   3.7359   31.177   6.6700   59.292   3.1504   54.343   6.1369 4.948986 6.898300 
1 1 1    5    6   77 o  104.440   1.9150  110.313   3.9807  111.594   5.3897  108.776   5.9046  105.162   2.5626  103.717   2.8465 1.445129 3.830047 
1 1 1    5    6   78 f   90.427   2.1305   83.028   3.8454   85.959   5.3355   79.859   5.5471   92.137   2.8954   88.717   3.1263 3.420174 4.261083 
1 1 1    5    6   79 o   26.797   5.3695   7.7707   3.2694   12.277   4.7080   3.5738   4.5436   33.099   7.3078   20.495   7.8690 12.60382 10.73897 
1 1 1    5    6   80 o   29.837   5.5274   10.211   3.3830   12.216   4.7390   8.1276   4.8308   32.918   7.3815   26.756   8.2293 6.161306 11.05476 
1 1 1    5    6   81 o   62.417   3.1337   40.608   3.8527   43.224   5.1375   37.247   5.8239   64.933   3.9560   59.902   4.8612 5.030243 6.267449 
1 1 1    5    6   82 o   86.075   2.7001   76.741   4.4851   79.138   5.7010   72.847   7.2658   88.159   3.2333   83.991   4.3253 4.168205 5.400279 
1 1 1    5    6   83 o   57.617   5.5070   25.550   5.1661   15.058   5.7581   68.853   11.698   36.093   8.1665   79.142   7.3904 -43.04963 11.01405 
1 1 1    5    6   84 o   72.631   4.7721   54.946   6.9321   54.946   6.9321  ?   ?    72.631   4.7721  ?   ?       ?      ? 
1 1 1    5    6   85 o   31.169   11.615   13.046   9.6939   13.046   9.6939  ?   ?    31.169   11.615  ?   ?       ?      ? 
1 1 1    5    6   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    6   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    7    0 o  101.927   1.6494  104.278   3.3488  107.471   4.6103  100.712   4.8724  103.592   2.2275  100.262   2.4330 -0.000000 0.000000 
1 1 1    5    7    1 o  234.922   1.8619  551.520   8.7417  539.655   12.088  564.526   12.656  232.277   2.6022  237.568   2.6638 -5.290817 3.723819 
1 1 1    5    7    2 o  319.543   2.4827  1021.51   15.866  1018.20   22.369  1024.86   22.508  319.022   3.5059  320.065   3.5161 -1.042389 4.965310 
1 1 1    5    7    3 o  336.463   2.6097  1132.57   17.561  1139.08   24.972  1126.20   24.700  337.419   3.7004  335.507   3.6810 1.912567 5.219462 
1 1 1    5    7    4 o  109.559   1.1754  119.867   2.5736  125.207   3.7250  114.989   3.5598  111.890   1.6646  107.228   1.6599 4.662659 2.350772 
1 1 1    5    7    5 o  317.999   2.4697  1011.66   15.707  1016.48   22.313  1006.92   22.114  318.750   3.5001  317.248   3.4853 1.502014 4.939476 
1 1 1    5    7    6 o  201.039   1.6253  404.245   6.5350  403.416   9.2300  405.079   9.2540  200.832   2.2979  201.246   2.2992 -0.4135132 3.250640 
1 1 1    5    7    7 f  130.561   1.2442  170.477   3.2487  168.338   4.5809  172.642   4.6080  129.737   1.7654  131.385   1.7536 -1.648193 2.488364 
1 1 1    5    7    8 o  256.632   2.0175  658.645   10.353  666.383   14.826  651.282   14.463  258.102   2.8721  255.161   2.8341 2.940170 4.035006 
1 1 1    5    7    9 o  237.933   1.8865  566.278   8.9772  567.596   12.732  564.976   12.659  238.208   2.6725  237.658   2.6634 0.5502167 3.773027 
1 1 1    5    7   10 o  319.908   2.4875  1023.93   15.915  1026.75   22.561  1021.13   22.455  320.346   3.5213  319.469   3.5144 0.8767090 4.974988 
1 1 1    5    7   11 o  109.636   1.2375  120.208   2.7132  120.720   3.8721  119.714   3.8030  109.865   1.7622  109.407   1.7380 0.4586563 2.475096 
1 1 1    5    7   12 o  298.849   2.3350  893.520   13.956  894.154   19.738  892.887   19.737  298.955   3.3011  298.743   3.3033 0.2119141 4.670057 
1 1 1    5    7   13 o  115.620   1.2730  133.695   2.9437  134.331   4.1743  133.066   4.1519  115.893   1.8009  115.346   1.7998 0.5470657 2.546074 
1 1 1    5    7   14 o   90.329   1.5377   80.097   2.7025   75.493   3.4027   87.964   4.4475   86.879   1.9583   93.778   2.3713 -6.898346 3.075383 
1 1 1    5    7   15 o  594.924   4.5841  3545.11   54.538  3578.84   77.850  3512.60   76.426  597.697   6.5125  592.149   6.4533 5.547913 9.168257 
1 1 1    5    7   16 o   59.443   1.8604   35.351   2.2114   34.732   3.1338   35.964   3.1210   58.925   2.6591   59.962   2.6025 -1.036686 3.720779 
1 1 1    5    7   17 o  107.893   1.3426  116.381   2.8965  119.232   4.1443  113.657   4.0499  109.185   1.8979  106.602   1.8996 2.583122 2.685179 
1 1 1    5    7   18 o  191.652   2.0886  358.610   7.6948  398.856   13.086  337.342   9.5132  199.664   3.2771  183.640   2.5902 16.02393 4.177133 
1 1 1    5    7   19 f  414.916   3.2153  1723.06   26.679  1739.22   38.057  1707.46   37.410  416.826   4.5651  413.006   4.5290 3.819977 6.430583 
1 1 1    5    7   20 o  219.281   1.7959  480.899   7.8745  476.251   11.005  485.777   11.273  218.196   2.5217  220.366   2.5578 -2.170151 3.591811 
1 1 1    5    7   21 o  316.380   2.4773  1001.43   15.673  991.611   21.929  1011.68   22.409  314.796   3.4831  317.964   3.5238 -3.167664 4.954658 
1 1 1    5    7   22 o  267.810   2.1338  717.338   11.425  708.427   15.924  726.794   16.403  266.097   2.9921  269.522   3.0430 -3.425110 4.267550 
1 1 1    5    7   23 o  528.232   4.0816  2795.51   43.120  2804.85   61.170  2786.29   60.794  529.107   5.7805  527.357   5.7640 1.750244 8.163233 
1 1 1    5    7   24 o   68.426   2.2780   46.761   3.0785   46.300   4.0371   47.402   4.7587   68.027   2.9673   68.825   3.4571 -0.7979279 4.555923 
1 1 1    5    7   25 o  351.137   2.7407  1234.07   19.246  1227.77   27.052  1240.53   27.388  350.230   3.8620  352.044   3.8898 -1.813629 5.481406 
1 1 1    5    7   26 o   60.172   3.0675   38.519   3.4643   46.128   4.5094   27.562   5.4114   67.892   3.3210   52.453   5.1583 15.43971 6.134960 
1 1 1    5    7   27 o  265.778   2.1273  706.835   11.308  710.872   16.025  702.831   15.959  266.534   3.0062  265.022   3.0108 1.511871 4.254628 
1 1 1    5    7   28 o  233.720   1.9119  546.579   8.9371  547.855   12.615  545.294   12.663  233.995   2.6955  233.446   2.7122 0.5485535 3.823881 
1 1 1    5    7   29 o  298.060   2.3541  889.183   14.032  897.450   19.994  881.159   19.699  299.424   3.3388  296.695   3.3197 2.728485 4.708225 
1 1 1    5    7   30 o  334.284   2.6203  1119.05   17.519  1119.55   24.758  1118.55   24.793  334.359   3.7022  334.208   3.7091 0.1510010 5.240642 
1 1 1    5    7   31 o   94.127   1.5084   88.660   2.8390   90.674   4.0126   86.642   4.0172   95.198   2.1075   93.057   2.1585 2.141525 3.016726 
1 1 1    5    7   32 o   82.209   1.6166   67.641   2.6554   67.988   3.6816   67.265   3.8338   82.430   2.2331   81.988   2.3380 0.4418564 3.233143 
1 1 1    5    7   33 o  330.710   2.5942  1095.49   17.158  1095.40   24.224  1095.57   24.308  330.697   3.6625  330.722   3.6750 -0.2429199E-01 5.188417 
1 1 1    5    7   34 o  137.405   1.5347  187.438   4.1444  181.335   5.3440  196.647   6.5647  134.627   1.9847  140.183   2.3415 -5.555206 3.069487 
1 1 1    5    7   35 o  143.707   1.4385  206.664   4.1337  208.460   5.8006  204.810   5.8923  144.342   2.0093  143.071   2.0592 1.271255 2.877099 
1 1 1    5    7   36 o  215.492   1.7930  464.762   7.7273  468.831   10.990  460.784   10.867  216.424   2.5391  214.560   2.5323 1.864731 3.586034 
1 1 1    5    7   37 o   56.536   2.1284   31.922   2.4026   29.546   3.3103   34.567   3.4927   54.317   3.0472   58.754   2.9723 -4.436806 4.256700 
1 1 1    5    7   38 o  206.783   1.7359  427.998   7.1785  427.237   10.085  428.779   10.220  206.598   2.4408  206.968   2.4690 -0.3702087 3.471777 
1 1 1    5    7   39 o  151.396   1.4672  229.381   4.4420  229.994   6.2347  228.749   6.3303  151.603   2.0563  151.190   2.0935 0.4127045 2.934432 
1 1 1    5    7   40 o  136.849   1.4117  187.414   3.8634  189.801   5.4584  185.018   5.4689  137.723   1.9817  135.975   2.0110 1.747726 2.823310 
1 1 1    5    7   41 o  119.147   1.8658  144.079   4.3124  150.866   5.5421  133.662   6.8658  122.772   2.2570  115.522   2.9716 7.250237 3.731597 
1 1 1    5    7   42 f  137.181   1.4895  188.796   4.0670  193.384   5.5265  183.378   6.0065  139.010   1.9878  135.353   2.2188 3.656616 2.979039 
1 1 1    5    7   43 o  112.505   1.4639  126.985   3.2841  131.558   4.5257  121.900   4.7730  114.653   1.9736  110.356   2.1626 4.297379 2.927772 
1 1 1    5    7   44 o   92.973   1.5084   86.243   2.7704   84.807   3.6300   88.245   4.2874   92.055   1.9717   93.891   2.2832 -1.835464 3.016702 
1 1 1    5    7   45 o  242.268   2.0219  588.748   9.5424  591.610   12.202  584.241   15.312  243.073   2.5099  241.462   3.1706 1.611374 4.043816 
1 1 1    5    7   46 o   53.802   2.6162   28.981   2.4223   28.928   2.7874   29.144   4.8954   53.744   2.5933   53.860   4.5445 -0.1162758 5.232378 
1 1 1    5    7   47 o  109.199   1.7029  120.142   3.4487  121.406   4.1719  117.415   6.1287  110.139   1.8939  108.259   2.8306 1.880188 3.405736 
1 1 1    5    7   48 o  201.420   2.1044  407.822   8.0492  410.669   9.9499  402.430   13.693  202.507   2.4567  200.333   3.4175 2.173981 4.208835 
1 1 1    5    7   49 o  221.058   2.1107  494.517   8.2064  499.898   9.5805  479.689   15.903  223.456   2.1437  218.659   3.6366 4.797363 4.221378 
1 1 1    5    7   50 o  145.467   1.6969  211.250   4.2681  210.602   4.9209  213.220   8.5758  145.069   1.6960  145.864   2.9396 -0.7948151 3.393818 
1 1 1    5    7   51 o   75.595   2.1003   59.119   2.6912   60.865   3.1008   53.787   5.4179   77.977   1.9883   73.212   3.7002 4.764709 4.200522 
1 1 1    5    7   52 o   85.580   1.8074   73.304   3.0936   73.304   3.0936  ?   ?    85.580   1.8074  ?   ?       ?      ? 
1 1 1    5    7   53 o  232.425   2.2118  536.097   8.8069  530.994   10.093  552.377   18.027  230.285   2.1915  234.565   3.8427 -4.279312 4.423644 
1 1 1    5    7   54 o  172.293   1.8005  299.801   5.4294  302.413   6.3179  292.424   10.618  173.818   1.8174  170.768   3.1088 3.049789 3.601002 
1 1 1    5    7   55 o  155.104   1.7254  241.130   4.6677  241.234   5.4104  240.826   9.2311  155.242   1.7426  154.966   2.9784 0.2757111 3.450721 
1 1 1    5    7   56 o   93.018   1.7807   83.905   2.9016   81.069   3.3441   92.544   5.8365   89.986   1.8581   96.050   3.0383 -6.064598 3.561422 
1 1 1    5    7   57 o  203.795   1.9998  415.380   7.0797  414.229   8.1827  418.806   14.119  203.379   2.0117  204.211   3.4570 -0.8323364 3.999691 
1 1 1    5    7   58 o  126.326   1.6482  159.080   3.6507  158.189   4.2370  161.647   7.1929  125.705   1.6853  126.947   2.8330 -1.241562 3.296396 
1 1 1    5    7   59 o   82.933   1.8835   65.966   2.7445   62.914   3.1600   75.335   5.5368   79.253   1.9936   86.613   3.1963 -7.359467 3.767065 
1 1 1    5    7   60 o   60.200   2.4808   37.791   2.5633   39.184   2.9773   33.801   5.0392   62.515   2.3812   57.885   4.3528 4.630138 4.961552 
1 1 1    5    7   61 o  236.601   2.2455  562.265   9.2289  561.907   10.674  563.325   18.370  236.746   2.2543  236.457   3.8843 0.2891846 4.491086 
1 1 1    5    7   62 o   59.481   2.5333   35.645   2.6226   35.680   3.0378   35.544   5.1969   59.633   2.5471   59.328   4.3798 0.3053513 5.066611 
1 1 1    5    7   63 f  122.636   1.7054  149.428   3.6217  147.959   4.1724  153.919   7.2940  121.531   1.7166  123.742   2.9473 -2.210686 3.410739 
1 1 1    5    7   64 o   78.809   2.0426   63.980   2.8825   66.043   3.4212   58.931   5.3518   81.152   2.1079   76.467   3.4994 4.684586 4.085251 
1 1 1    5    7   65 o   41.393   3.5705   17.224   2.6434   16.968   3.0991   17.906   5.0642   40.992   3.7801   41.795   6.0584 -0.8022270 7.141007 
1 1 1    5    7   66 o   17.152   5.1404   0.3014   2.6790  -0.2248   3.0876   1.9044   5.3886   13.981   6.0388   20.324   8.3204 -6.342477 10.28088 
1 1 1    5    7   67 o  101.713   1.9254  103.597   3.4415  103.021   4.0002  105.236   6.7516  101.327   1.9739  102.098   3.3064 -0.7711945 3.850790 
1 1 1    5    7   68 o   63.846   2.7475   41.488   3.0289   41.618   3.4981   41.099   6.0544   64.281   2.7210   63.411   4.7739 0.8704224 5.494922 
1 1 1    5    7   69 o   91.051   2.1065   83.238   3.3534   82.753   3.8876   84.649   6.6283   90.744   2.1421   91.357   3.6277 -0.6136703 4.212916 
1 1 1    5    7   70 o   33.868   5.3204   13.458   3.1835   14.630   3.6842   10.004   6.3251   37.742   4.8808   29.994   9.4553 7.747225 10.64075 
1 1 1    5    7   71 o   27.636   5.8488   8.2230   3.1783   8.1732   3.6527   8.3782   6.4486   27.322   6.7217   27.950   9.5736 -0.6282597 11.69766 
1 1 1    5    7   72 o   42.216   4.7497   18.702   3.4179   18.241   3.9667   20.028   6.7346   42.100   4.7111   42.332   8.2488 -0.2323341 9.499322 
1 1 1    5    7   73 f   75.826   2.7548   61.698   3.5466   64.858   4.1206   52.666   6.9661   80.188   2.5693   71.465   4.8738 8.722893 5.509595 
1 1 1    5    7   74 o   73.143   2.7370   55.919   3.5246   57.429   4.1407   51.946   6.7158   75.367   2.7470   70.919   4.7348 4.447975 5.474003 
1 1 1    5    7   75 o   23.943   5.8757   3.5641   3.4307   0.3876   4.0583   11.519   6.4221   16.353   6.9895   31.533   9.4467 -15.17996 11.75130 
1 1 1    5    7   76 o   27.736   6.0894   8.0025   3.4162   7.1879   3.9948   10.220   6.5906   25.505   7.3994   29.967   9.6732 -4.461670 12.17877 
1 1 1    5    7   77 o   25.035   5.9412   6.5120   3.2078   6.3189   3.7097   7.0842   6.3864   23.972   7.1794   26.097   9.4684 -2.125196 11.88248 
1 1 1    5    7   78 o   57.148   3.1902   34.131   3.5984   39.053   4.9927   28.810   5.1911   61.665   4.0482   52.630   4.9316 9.035027 6.380324 
1 1 1    5    7   79 o   26.309   6.0226   7.1248   3.7924   3.6469   5.0702   11.541   5.7137   21.123   8.2693   31.495   8.7582 -10.37257 12.04523 
1 1 1    5    7   80 o   28.987   6.0717   9.7308   3.7892   8.5629   5.5804   10.730   5.1616   27.451   8.9051   30.523   8.2561 -3.071693 12.14344 
1 1 1    5    7   81 o   60.367   3.7215   38.131   4.4710   37.519   6.0143   38.886   6.6846   59.954   5.0158   60.780   5.4991 -0.8258743 7.442950 
1 1 1    5    7   82 o   82.027   3.3231   68.287   5.2649   63.680   6.5496   76.700   8.8511   78.555   4.1688   85.498   5.1762 -6.943550 6.646196 
1 1 1    5    7   83 o   58.763   5.4994   36.484   6.4632   36.484   6.4632  ?   ?    58.763   5.4994  ?   ?       ?      ? 
1 1 1    5    7   84 o   27.398   10.491   9.0310   8.0580   9.0310   8.0580  ?   ?    27.398   10.491  ?   ?       ?      ? 
1 1 1    5    7   85 o   37.103   13.708   21.223   13.444   21.223   13.444  ?   ?    37.103   13.708  ?   ?       ?      ? 
1 1 1    5    7   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    8    0 o   97.339   1.7245   95.351   3.3320   90.596   4.9176   99.387   4.5306   95.069   2.5906   99.610   2.2768 0.000000 0.000000 
1 1 1    5    8    1 o  126.775   1.2308  160.747   3.1204  159.960   4.4330  161.520   4.3930  126.467   1.7526  127.082   1.7284 -0.6151581 2.461520 
1 1 1    5    8    2 o  292.948   2.2894  858.471   13.412  851.448   18.823  865.714   19.116  291.732   3.2261  294.164   3.2492 -2.432800 4.578783 
1 1 1    5    8    3 o  261.080   2.0557  681.873   10.734  681.933   15.174  681.813   15.186  261.092   2.9060  261.069   2.9084 0.2291870E-01 4.111371 
1 1 1    5    8    4 o  242.463   1.9235  588.045   9.3272  590.587   13.254  585.551   13.128  242.981   2.7274  241.944   2.7130 1.037689 3.846982 
1 1 1    5    8    5 o  233.572   1.8601  545.612   8.6879  551.495   12.423  539.980   12.154  234.804   2.6455  232.341   2.6156 2.463516 3.720186 
1 1 1    5    8    6 o  411.806   3.1861  1697.30   26.241  1701.94   37.214  1692.72   37.007  412.364   4.5123  411.247   4.4994 1.116943 6.372216 
1 1 1    5    8    7 o  200.333   1.7739  402.799   7.0675  415.953   9.5943  387.192   10.450  203.925   2.3524  196.742   2.6559 7.182968 3.547878 
1 1 1    5    8    8 o   42.111   2.5334   17.586   2.1076   16.797   2.7465   18.717   3.2868   40.973   3.3515   43.249   3.7999 -2.275967 5.066745 
1 1 1    5    8    9 o  702.199   5.4152  4943.47   76.045  4982.24  108.380  4905.87  106.726  704.904   7.6876  699.494   7.6288 5.409485 10.83041 
1 1 1    5    8   10 f  249.892   1.9871  624.515   9.9291  632.607   14.224  616.823   13.867  251.470   2.8281  248.314   2.7922 3.155930 3.974243 
1 1 1    5    8   11 o   70.809   1.5729   50.132   2.2267   52.025   3.1804   48.313   3.1186   72.120   2.2049   69.499   2.2436 2.620819 3.145741 
1 1 1    5    8   12 o  307.115   2.4064  943.459   14.778  956.592   21.170  930.977   20.638  309.198   3.4233  305.032   3.3829 4.165588 4.812804 
1 1 1    5    8   13 o   85.936   1.4332   73.854   2.4627   74.419   3.5239   73.314   3.4432   86.257   2.0426   85.615   2.0108 0.6421738 2.866336 
1 1 1    5    8   14 o   70.976   1.6135   50.384   2.2902   50.033   3.2111   50.747   3.2673   70.724   2.2701   71.227   2.2936 -0.5026016 3.227093 
1 1 1    5    8   15 o  247.053   1.9819  610.545   9.7918  616.285   13.947  604.966   13.751  248.198   2.8096  245.909   2.7959 2.289337 3.963705 
1 1 1    5    8   16 o  247.921   1.9907  614.912   9.8708  614.232   13.917  615.601   14.003  247.783   2.8082  248.059   2.8224 -0.2755585 3.981479 
1 1 1    5    8   17 f  270.455   2.1535  731.803   11.648  728.178   16.383  735.509   16.565  269.778   3.0363  271.132   3.0548 -1.353729 4.307072 
1 1 1    5    8   18 o  312.945   2.4608  979.887   15.400  971.045   21.579  989.064   21.984  311.508   3.4637  314.383   3.4963 -2.874939 4.921539 
1 1 1    5    8   19 f  340.183   2.6605  1158.23   18.101  1156.48   25.564  1159.99   25.633  339.926   3.7602  340.441   3.7647 -0.5151367 5.320913 
1 1 1    5    8   20 o  210.539   1.7631  443.357   7.4232  448.960   10.596  437.956   10.403  211.845   2.5009  209.233   2.4859 2.611740 3.526197 
1 1 1    5    8   21 o  158.749   1.6429  253.355   5.1592  261.367   6.8718  243.005   7.8105  161.644   2.1256  155.854   2.5057 5.790573 3.285842 
1 1 1    5    8   22 o  220.733   1.9762  488.590   8.6630  477.891   12.970  497.208   11.640  218.538   2.9675  222.927   2.6107 -4.388885 3.952440 
1 1 1    5    8   23 o  395.445   3.0739  1565.46   24.305  1589.60   34.867  1542.64   33.897  398.405   4.3758  392.484   4.3183 5.921600 6.147802 
1 1 1    5    8   24 o   81.384   1.8839   65.621   3.0205   69.921   4.7594   62.722   3.9083   83.590   2.8469   79.177   2.4681 4.413124 3.767805 
1 1 1    5    8   25 o   91.115   1.5390   82.970   2.8023   81.062   3.8695   85.074   4.0637   90.015   2.1493   92.215   2.2034 -2.199600 3.078092 
1 1 1    5    8   26 o  150.443   1.4597  226.383   4.3910  224.443   6.1287  228.430   6.2942  149.781   2.0459  151.105   2.0827 -1.323456 2.919496 
1 1 1    5    8   27 o   89.190   1.5604   79.600   2.7819   79.806   3.8727   79.381   3.9988   89.310   2.1681   89.070   2.2447 0.2396164 3.120854 
1 1 1    5    8   28 o   52.780   2.2985   27.706   2.4017   22.597   3.2632   33.745   3.5475   47.502   3.4348   58.058   3.0552 -10.55583 4.596949 
1 1 1    5    8   29 o   35.225   3.4575   12.475   2.4293   13.352   3.4072   11.568   3.4646   36.492   4.6684   33.958   5.1013 2.534191 6.915005 
1 1 1    5    8   30 o  191.479   1.6522  366.766   6.3263  373.879   9.0492  359.966   8.8477  193.294   2.3408  189.664   2.3325 3.630005 3.304489 
1 1 1    5    8   31 o  372.350   2.9048  1389.21   21.629  1404.39   30.899  1374.63   30.286  374.340   4.1272  370.360   4.0887 3.979767 5.809573 
1 1 1    5    8   32 o  201.937   1.7108  408.120   6.9094  411.608   9.7755  404.638   9.7673  202.800   2.4101  201.074   2.4288 1.725616 3.421649 
1 1 1    5    8   33 o   56.655   2.1789   32.265   2.4583   33.854   3.3783   30.476   3.5838   58.148   2.9049   55.162   3.2485 2.986115 4.357865 
1 1 1    5    8   34 o  282.803   2.2465  800.787   12.703  791.196   17.718  810.931   18.222  281.065   3.1519  284.542   3.2019 -3.476837 4.492985 
1 1 1    5    8   35 o  193.304   1.9203  374.096   7.4237  375.289   10.567  372.932   10.432  193.607   2.7289  193.001   2.7025 0.6066742 3.840659 
1 1 1    5    8   36 o   84.647   1.7291   72.325   2.8963   76.876   3.9029   66.747   4.3208   87.643   2.2266   81.651   2.6459 5.991806 3.458102 
1 1 1    5    8   37 o  115.803   1.4558  134.929   3.3072  138.137   4.3069  130.320   5.1628  117.498   1.8328  114.108   2.2623 3.389740 2.911504 
1 1 1    5    8   38 o  202.568   1.7780  406.159   6.9152  394.791   8.5884  427.116   11.661  198.612   2.1621  206.523   2.8231 -7.911453 3.555919 
1 1 1    5    8   39 o  185.263   1.9475  347.689   6.9959  361.112   8.9614  326.743   11.194  189.929   2.3591  180.596   3.0993 9.333206 3.895001 
1 1 1    5    8   40 o  140.467   1.6981  200.267   4.1409  203.118   4.8049  192.036   8.1632  142.479   1.6862  138.456   2.9480 4.023270 3.396130 
1 1 1    5    8   41 o  266.492   2.4641  716.377   11.477  721.188   13.339  702.661   22.522  268.384   2.4850  264.600   4.2558 3.784332 4.928216 
1 1 1    5    8   42 o   86.902   1.8930   73.842   2.8271   72.206   3.2351   79.130   5.8155   84.943   1.9043   88.860   3.2723 -3.916748 3.786065 
1 1 1    5    8   43 o  168.449   1.7831  283.523   5.2124  282.900   6.0219  285.387   10.409  168.138   1.7908  168.760   3.0840 -0.6221771 3.566210 
1 1 1    5    8   44 o  136.034   1.6627  187.938   3.9674  190.903   4.6304  179.753   7.6940  138.123   1.6762  133.945   2.8721 4.177780 3.325416 
1 1 1    5    8   45 o  116.195   1.6707  135.519   3.3745  135.863   3.9065  134.508   6.6981  116.523   1.6763  115.866   2.8904 0.6564636 3.341326 
1 1 1    5    8   46 o   60.375   2.4840   37.887   2.6064   39.369   3.0473   33.850   5.0307   62.700   2.4301   58.050   4.3331 4.650459 4.968002 
1 1 1    5    8   47 o  109.599   1.6824  120.699   3.2194  121.133   3.7365  119.448   6.3429  110.021   1.6981  109.177   2.9049 0.8436432 3.364783 
1 1 1    5    8   48 o   83.619   1.8675   67.555   2.7627   64.894   3.1976   75.392   5.4869   80.517   1.9856   86.721   3.1635 -6.203773 3.735072 
1 1 1    5    8   49 o  189.053   1.8863  359.248   6.2598  360.543   7.2863  355.599   12.232  189.790   1.9196  188.317   3.2477 1.472137 3.772559 
1 1 1    5    8   50 o   68.131   2.1335   46.770   2.5233   47.015   2.9213   46.050   5.0078   68.525   2.1315   67.736   3.6966 0.7897415 4.267086 
1 1 1    5    8   51 o   77.499   1.9616   60.051   2.6861   59.900   3.1332   60.471   5.2179   77.353   2.0253   77.645   3.3601 -0.2928238 3.923236 
1 1 1    5    8   52 o   65.523   2.2088   43.241   2.5578   43.454   2.9896   42.657   4.9406   65.871   2.2693   65.176   3.7902 0.6944427 4.417569 
1 1 1    5    8   53 o   77.227   1.9540   59.192   2.6603   58.540   3.0928   61.047   5.2161   76.461   2.0225   77.993   3.3440 -1.531433 3.908020 
1 1 1    5    8   54 o   63.735   2.2133   40.269   2.5760   39.581   3.0582   41.950   4.7795   62.851   2.4329   64.619   3.6982 -1.768814 4.426691 
1 1 1    5    8   55 o   47.640   2.9900   23.811   2.4794   24.928   2.9084   20.839   4.7430   49.852   2.9171   45.429   5.2203 4.423466 5.979999 
1 1 1    5    8   56 f   92.270   1.7324   86.496   2.8528   87.963   3.3642   82.740   5.3828   93.731   1.7946   90.810   2.9638 2.921425 3.464736 
1 1 1    5    8   57 o   66.693   2.1730   45.027   2.5833   45.488   3.0390   43.825   4.9048   67.374   2.2553   66.012   3.7151 1.361969 4.346047 
1 1 1    5    8   58 o  161.592   1.7553  258.705   4.8831  255.722   5.6069  268.074   9.9362  159.800   1.7543  163.383   3.0408 -3.582993 3.510547 
1 1 1    5    8   59 o   81.856   1.9199   67.948   2.7411   68.698   3.1862   65.813   5.3769   82.808   1.9238   80.903   3.3230 1.905052 3.839747 
1 1 1    5    8   60 o   58.263   2.4914   34.657   2.5247   35.188   2.9342   33.142   4.9546   59.227   2.4771   57.298   4.3235 1.929031 4.982831 
1 1 1    5    8   61 o   37.556   3.6549   13.352   2.4564   12.270   2.8418   16.550   4.8850   34.860   4.0760   40.252   6.0680 -5.392208 7.309875 
1 1 1    5    8   62 o  142.603   1.7040  198.379   4.1734  193.170   4.7704  215.372   8.6157  138.855   1.7178  146.351   2.9435 -7.496216 3.408059 
1 1 1    5    8   63 o   30.455   4.7830   10.352   2.5881   11.104   3.0072   8.2039   5.0825   33.095   4.5433   27.814   8.4183 5.281496 9.566036 
1 1 1    5    8   64 o   30.629   4.8528   9.2933   2.6295   8.3795   3.0529   11.919   5.1752   28.144   5.6226   33.114   7.9111 -4.969273 9.705661 
1 1 1    5    8   65 o   50.040   3.0251   23.503   2.7311   21.251   3.1687   30.009   5.3857   45.866   3.4543   54.214   4.9670 -8.348011 6.050119 
1 1 1    5    8   66 o   98.483   1.9686   96.198   3.4146   94.576   3.9632  100.871   6.7266   97.061   2.0416   99.905   3.3665 -2.844681 3.937171 
1 1 1    5    8   67 o  150.153   1.8464  225.012   4.8529  222.833   5.6232  231.372   9.6061  148.997   1.8870  151.309   3.1743 -2.312317 3.692857 
1 1 1    5    8   68 o   39.400   4.4167   14.820   3.1863   12.994   3.7242   19.805   6.1546   35.505   5.2447   43.295   7.1078 -7.790203 8.833340 
1 1 1    5    8   69 o   82.345   2.3838   69.536   3.4897   70.555   4.1062   66.884   6.6218   83.701   2.4529   80.988   4.0881 2.712700 4.767563 
1 1 1    5    8   70 o   26.088   5.9655   7.2173   3.2936   7.1831   3.8352   7.3136   6.4285   25.554   7.1981   26.621   9.5151 -1.067181 11.93106 
1 1 1    5    8   71 f   59.015   3.2736   35.115   3.4245   34.339   3.9888   37.292   6.6785   58.158   3.4292   59.872   5.5774 -1.713886 6.547272 
1 1 1    5    8   72 o   33.211   5.4789   12.810   3.3771   13.788   3.9824   10.307   6.3719   36.377   5.4738   30.046   9.4926 6.330462 10.95776 
1 1 1    5    8   73 o   63.126   3.1548   42.246   3.5231   43.825   4.1648   38.273   6.6062   65.712   3.1690   60.541   5.4560 5.171593 6.309539 
1 1 1    5    8   74 o   42.210   4.3409   17.288   3.3851   15.181   3.9855   22.741   6.4128   38.251   5.2098   46.170   6.9449 -7.918922 8.681750 
1 1 1    5    8   75 o   58.823   3.3711   35.787   3.5662   35.834   4.2166   35.669   6.6838   59.313   3.5545   58.333   5.7291 0.9805489 6.742137 
1 1 1    5    8   76 o   74.826   2.8342   56.747   3.8141   55.926   4.4896   58.875   7.2303   74.258   3.0230   75.394   4.7950 -1.135880 5.668344 
1 1 1    5    8   77 o   97.891   2.4399   99.049   4.2115  100.561   4.9352   94.998   8.0785   99.759   2.4736   96.024   4.2065 3.734947 4.879847 
1 1 1    5    8   78 o   81.007   2.5151   66.099   4.0356   61.302   5.2836   72.815   6.2522   77.590   3.4048   84.424   3.7028 -6.834129 5.030281 
1 1 1    5    8   79 o   40.100   5.2897   17.926   4.0518   17.136   5.3362   19.000   6.2264   39.270   7.0504   40.930   7.8877 -1.659939 10.57939 
1 1 1    5    8   80 o   23.976   6.2725   4.9034   4.1541   1.4551   5.5041   9.4674   6.3322   19.392   8.2083   28.561   9.4868 -9.168407 12.54491 
1 1 1    5    8   81 o   23.236   6.2407   3.9040   4.5767   9.3929   6.0949  -3.1927   6.9303   28.376   9.3073   18.096   8.3163 10.28031 12.48148 
1 1 1    5    8   82 o   33.555   9.5886   13.927   6.7582   13.927   6.7582  ?   ?    33.555   9.5886  ?   ?       ?      ? 
1 1 1    5    8   83 o   33.026   12.817   15.539   12.124   15.539   12.124  ?   ?    33.026   12.817  ?   ?       ?      ? 
1 1 1    5    8   84 o   25.183   12.122  -7.4804   17.984  -7.4804   17.984  ?   ?    25.183   12.122  ?   ?       ?      ? 
1 1 1    5    8   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5    9    0 o  164.720   2.0406  271.300   6.7137  283.069   9.6926  260.446   9.3082  168.153   2.8840  161.288   2.8876 -0.000000 0.000000 
1 1 1    5    9    1 o  126.152   1.2489  159.170   3.1511  158.043   4.4500  160.303   4.4625  125.704   1.7700  126.600   1.7625 -0.8957520 2.497856 
1 1 1    5    9    2 o  366.369   2.8543  1343.45   20.915  1339.65   29.500  1347.30   29.657  365.848   4.0317  366.891   4.0416 -1.042725 5.708699 
1 1 1    5    9    3 o  174.734   1.4861  305.374   5.1932  303.348   7.3040  307.446   7.3852  174.148   2.0971  175.320   2.1062 -1.171951 2.972183 
1 1 1    5    9    4 o  187.178   1.5678  350.421   5.8686  347.906   8.2400  353.009   8.3601  186.497   2.2092  187.860   2.2251 -1.362442 3.135518 
1 1 1    5    9    5 o  151.086   1.3737  228.308   4.1510  226.325   5.8485  230.321   5.8924  150.425   1.9440  151.747   1.9415 -1.322083 2.747491 
1 1 1    5    9    6 o  201.783   1.6655  407.275   6.7209  408.777   9.5648  405.810   9.4460  202.150   2.3658  201.416   2.3449 0.7343597 3.330960 
1 1 1    5    9    7 o  451.212   3.4960  2038.24   31.542  2063.38   45.153  2014.29   44.082  453.924   4.9736  448.500   4.9144 5.424713 6.991949 
1 1 1    5    9    8 o  317.218   2.4856  1006.99   15.769  1007.77   22.320  1006.22   22.283  317.341   3.5167  317.096   3.5136 0.2444153 4.971139 
1 1 1    5    9    9 o  486.839   3.7675  2373.88   36.681  2390.81   52.223  2357.38   51.534  488.550   5.3447  485.127   5.3113 3.422546 7.535001 
1 1 1    5    9   10 o  460.248   3.5624  2121.48   32.791  2127.47   46.491  2115.55   46.258  460.894   5.0435  459.602   5.0324 1.291534 7.124801 
1 1 1    5    9   11 f  265.156   2.1089  703.428   11.184  699.623   15.740  707.308   15.893  264.432   2.9762  265.879   2.9888 -1.447754 4.217883 
1 1 1    5    9   12 o  287.004   2.2680  824.252   13.018  824.164   18.399  824.340   18.422  286.989   3.2056  287.020   3.2092 -0.3039551E-01 4.535957 
1 1 1    5    9   13 o  165.894   1.4983  275.178   4.9692  279.147   7.1438  271.457   6.9168  167.052   2.1382  164.736   2.0994 2.316177 2.996529 
1 1 1    5    9   14 o  207.096   1.7257  428.531   7.1413  440.967   10.371  417.315   9.8484  209.948   2.4698  204.242   2.4110 5.705948 3.451459 
1 1 1    5    9   15 o  316.980   2.4886  1004.76   15.766  1028.68   22.810  982.880   21.816  320.586   3.5576  313.374   3.4809 7.211670 4.977259 
1 1 1    5    9   16 o  188.887   1.6340  356.383   6.1664  368.407   8.9727  345.622   8.4886  191.900   2.3379  185.873   2.2834 6.027206 3.267971 
1 1 1    5    9   17 o  411.454   3.1960  1694.24   26.282  1733.67   38.013  1658.12   36.379  416.029   4.5686  406.879   4.4704 9.150543 6.391914 
1 1 1    5    9   18 o  124.429   1.4327  154.886   3.5651  157.065   5.0443  152.711   5.0392  125.304   2.0128  123.554   2.0393 1.749428 2.865338 
1 1 1    5    9   19 o   63.155   2.3606   40.409   2.8437   41.606   3.5544   38.281   4.7402   64.480   2.7562   61.830   3.8333 2.650166 4.721283 
1 1 1    5    9   20 o  122.032   1.5537  149.986   3.7538  141.018   5.6264  157.180   5.0395  118.718   2.3696  125.346   2.0102 -6.628494 3.107444 
1 1 1    5    9   21 o   67.658   1.9104   45.764   2.5807   45.013   3.5354   46.621   3.7757   67.066   2.6358   68.251   2.7661 -1.184898 3.820795 
1 1 1    5    9   22 o  196.293   1.8222  387.350   7.1035  402.616   9.6112  368.973   10.545  200.585   2.3958  192.001   2.7462 8.583923 3.644340 
1 1 1    5    9   23 o   79.806   1.6732   63.751   2.6696   65.749   3.7743   61.750   3.7766   81.059   2.3281   78.554   2.4038 2.505295 3.346417 
1 1 1    5    9   24 o  353.520   2.7669  1252.09   19.563  1255.06   27.715  1249.15   27.617  353.936   3.9153  353.103   3.9106 0.8337402 5.533775 
1 1 1    5    9   25 o   93.134   1.8678   82.635   3.2380   76.137   3.8553   98.193   5.9655   87.231   2.2098   99.037   3.0118 -11.80688 3.735507 
1 1 1    5    9   26 o   22.386   5.0321   4.7896   2.5316   3.7958   3.3495   6.1139   3.8664   20.256   6.8997   24.516   7.3268 -4.259686 10.06423 
1 1 1    5    9   27 o  184.525   1.7440  338.280   6.3092  328.678   8.1007  353.084   10.059  181.235   2.2349  187.816   2.6779 -6.581085 3.487953 
1 1 1    5    9   28 o   81.825   1.6851   66.417   2.6692   64.734   3.3548   69.320   4.4062   80.433   2.0855   83.218   2.6474 -2.785210 3.370131 
1 1 1    5    9   29 o  158.885   1.8503  246.131   5.3940  236.792   6.3961  269.132   10.037  153.831   2.0789  163.938   3.0614 -10.10732 3.700521 
1 1 1    5    9   30 o  124.295   1.7648  155.077   3.8568  155.559   4.4924  153.726   7.5215  124.692   1.8014  123.897   3.0354 0.7945480 3.529676 
1 1 1    5    9   31 o  124.750   1.8386  156.011   4.2680  156.386   5.1667  155.207   7.5732  125.011   2.0665  124.489   3.0417 0.5221786 3.677273 
1 1 1    5    9   32 o  132.380   1.7588  173.587   4.1163  171.540   4.7918  179.348   8.0407  130.937   1.8298  133.822   3.0043 -2.884247 3.517638 
1 1 1    5    9   33 o  109.336   1.7585  118.948   3.2093  118.367   3.6403  120.976   6.7993  108.771   1.6734  109.901   3.0934 -1.129738 3.517001 
1 1 1    5    9   34 o  113.581   1.7436  129.278   3.3272  129.393   3.7896  128.893   6.9505  113.724   1.6662  113.439   3.0635 0.2843857 3.487298 
1 1 1    5    9   35 o   86.709   1.9634   73.561   2.8449   72.193   3.2181   78.456   6.0867   84.939   1.8944   88.480   3.4396 -3.541000 3.926767 
1 1 1    5    9   36 o  248.150   2.3367  614.064   9.9716  611.170   11.462  623.070   20.222  247.089   2.3194  249.212   4.0573 -2.123840 4.673443 
1 1 1    5    9   37 o  128.769   1.7612  166.539   4.0692  167.197   4.7977  164.852   7.6810  129.260   1.8559  128.278   2.9939 0.9813995 3.522418 
1 1 1    5    9   38 o  211.033   2.0688  441.386   7.4495  437.134   8.5213  455.170   15.343  208.992   2.0387  213.074   3.6004 -4.082077 4.137532 
1 1 1    5    9   39 o  105.317   1.7986  110.280   3.2376  109.564   3.7089  112.571   6.6360  104.640   1.7722  105.995   3.1304 -1.354706 3.597215 
1 1 1    5    9   40 o  146.540   1.7234  216.484   4.4071  218.044   5.1182  212.011   8.6672  147.614   1.7336  145.464   2.9791 2.149933 3.446845 
1 1 1    5    9   41 o  141.493   1.7497  200.720   4.4880  201.043   5.3242  199.926   8.3416  141.732   1.8783  141.254   2.9527 0.4782867 3.499484 
1 1 1    5    9   42 o   49.098   3.0273   23.174   2.6126   22.121   3.0096   26.392   5.2631   46.978   3.2032   51.219   5.1379 -4.240791 6.054649 
1 1 1    5    9   43 o   82.192   2.0024   67.265   2.8933   66.810   3.3618   68.565   5.6818   81.696   2.0575   82.687   3.4357 -0.9908524 4.004709 
1 1 1    5    9   44 o  205.076   2.0608  422.888   7.6922  424.940   9.1593  417.980   14.170  206.014   2.2230  204.139   3.4707 1.874924 4.121558 
1 1 1    5    9   45 o   99.226   1.7885   99.665   3.1055  100.813   3.6158   96.439   6.0626  100.365   1.8013   98.087   3.0904 2.277992 3.577079 
1 1 1    5    9   46 o  138.010   1.8734  190.637   5.1708  190.637   5.1708  ?   ?   138.010   1.8734  ?   ?       ?      ? 
1 1 1    5    9   47 o   38.477   3.6905   12.823   2.5965   10.081   3.0150   20.694   5.1089   31.655   4.7622   45.298   5.6391 -13.64348 7.380962 
1 1 1    5    9   48 o  140.010   1.6777  196.753   4.1307  197.231   4.8112  195.414   8.0568  140.384   1.7136  139.635   2.8849 0.7482910 3.355465 
1 1 1    5    9   49 o  151.162   1.7129  232.115   4.5825  235.970   5.3764  221.876   8.7623  153.548   1.7507  148.776   2.9448 4.771790 3.425900 
1 1 1    5    9   50 o   58.575   2.6117   35.591   2.6991   36.987   3.1815   32.009   5.0980   60.752   2.6185   56.399   4.5196 4.353813 5.223322 
1 1 1    5    9   51 o   80.536   1.9756   66.946   2.8194   69.348   3.3281   60.841   5.3060   83.221   1.9995   77.851   3.4078 5.369301 3.951114 
1 1 1    5    9   52 o   98.213   1.7585   96.918   3.0283   97.193   3.5221   96.136   5.9303   98.532   1.7873   97.893   3.0290 0.6390076 3.516991 
1 1 1    5    9   53 o   40.149   3.4962   16.465   2.5035   16.720   2.9512   15.812   4.7279   40.792   3.6174   39.505   5.9839 1.286865 6.992352 
1 1 1    5    9   54 o  112.052   1.6661  125.055   3.2685  124.235   3.7896  127.435   6.4590  111.398   1.7009  112.707   2.8654 -1.308533 3.332217 
1 1 1    5    9   55 o   74.334   2.0553   54.871   2.7463   54.140   3.2287   56.785   5.2233   73.504   2.1962   75.163   3.4746 -1.659042 4.110546 
1 1 1    5    9   56 o  148.215   1.6776  217.411   4.3114  214.605   4.9663  225.996   8.6866  146.395   1.6962  150.036   2.8948 -3.640854 3.355176 
1 1 1    5    9   57 o   66.209   2.2069   42.607   2.6420   40.798   3.0980   47.432   5.0592   63.780   2.4287   68.638   3.6855 -4.858345 4.413735 
1 1 1    5    9   58 o  102.812   1.6999  106.204   3.1019  106.426   3.6320  105.606   5.9632  103.081   1.7617  102.542   2.9077 0.5385971 3.399735 
1 1 1    5    9   59 o   60.390   2.3117   36.358   2.5135   35.919   2.9594   37.496   4.7619   59.823   2.4735   60.956   3.9060 -1.133438 4.623315 
1 1 1    5    9   60 o   49.122   2.8250   23.845   2.5433   23.083   3.0184   25.710   4.7225   47.892   3.1512   50.352   4.6895 -2.459549 5.649907 
1 1 1    5    9   61 o   88.909   1.8211   79.475   2.8953   79.566   3.4049   79.236   5.5021   89.091   1.9109   88.728   3.1006 0.3622589 3.642111 
1 1 1    5    9   62 o   34.343   4.1965   11.403   2.6032   10.076   3.0749   14.761   4.8909   31.457   4.8875   37.229   6.8232 -5.771744 8.393078 
1 1 1    5    9   63 o   68.950   2.2879   47.787   2.8008   47.578   3.2759   48.355   5.4000   68.811   2.3804   69.090   3.9079 -0.2784576 4.575833 
1 1 1    5    9   64 o  115.753   1.7846  133.271   3.6673  131.526   4.2794  138.095   7.1162  114.498   1.8688  117.008   3.0409 -2.510452 3.569212 
1 1 1    5    9   65 o   56.374   2.9249   32.009   2.8579   31.668   3.2960   33.042   5.7367   56.021   2.9418   56.727   5.0564 -0.7058372 5.849852 
1 1 1    5    9   66 o   94.407   2.0410   88.335   3.3774   86.636   3.9081   93.349   6.7131   92.849   2.1045   95.964   3.4977 -3.114876 4.082033 
1 1 1    5    9   67 o   41.355   4.0413   17.195   3.0390   16.440   3.5816   19.137   5.7424   40.080   4.4681   42.629   6.7353 -2.548820 8.082562 
1 1 1    5    9   68 f   30.225   5.5943   10.321   3.1948   10.657   3.7424   9.4182   6.1342   31.405   6.1784   29.045   9.3280 2.360218 11.18860 
1 1 1    5    9   69 o   51.768   3.6549   27.103   3.3859   26.341   3.9622   29.167   6.5192   50.824   3.8980   52.712   6.1837 -1.888157 7.309773 
1 1 1    5    9   70 o   69.359   2.8710   48.117   3.5758   46.786   4.1912   51.676   6.8545   67.959   3.0837   70.758   4.8436 -2.799110 5.741911 
1 1 1    5    9   71 o   31.407   5.8113   10.991   3.4846   10.669   4.1720   11.735   6.3367   31.040   6.9012   31.773   9.3520 -0.7330837 11.62267 
1 1 1    5    9   72 o   42.236   4.9242   19.262   3.5552   19.214   4.1560   19.391   6.8651   43.136   4.8172   41.336   8.5898 1.800228 9.848415 
1 1 1    5    9   73 o   50.795   3.9488   26.687   3.6230   26.331   4.2826   27.581   6.7946   50.670   4.2260   50.920   6.6718 -0.2499733 7.897602 
1 1 1    5    9   74 o   80.917   2.6462   65.926   3.7728   64.873   4.3844   68.930   7.4055   80.085   2.7373   81.749   4.5294 -1.663315 5.292334 
1 1 1    5    9   75 o   83.259   2.6899   70.949   3.9162   70.892   4.5502   71.109   7.6910   83.679   2.7188   82.839   4.6421 0.8403549 5.379736 
1 1 1    5    9   76 o   43.546   5.2022   20.720   3.8869   20.547   4.5449   21.191   7.4996   44.404   5.1177   42.687   9.0587 1.716675 10.40436 
1 1 1    5    9   77 o   48.568   4.6117   24.428   3.9259   23.528   4.5391   27.097   7.8214   47.607   4.7673   49.528   7.8959 -1.921459 9.223495 
1 1 1    5    9   78 o   42.455   4.9342   19.851   3.9579   20.148   5.0564   19.382   6.3597   43.629   5.7947   41.282   7.9879 2.347824 9.868401 
1 1 1    5    9   79 o   42.247   5.2683   19.516   4.3250   16.901   5.6838   23.113   6.6658   38.593   7.6354   45.902   7.2610 -7.309132 10.53667 
1 1 1    5    9   80 o   28.649   6.7400   9.3544   4.4234   8.1819   5.6254   11.254   7.1596   26.746   8.9417   30.552   10.088 -3.805845 13.48006 
1 1 1    5    9   81 o   68.415   4.1071   48.419   5.4857   37.746   6.9866   65.579   8.8585   58.917   5.9292   77.912   5.6849 -18.99502 8.214212 
1 1 1    5    9   82 o   53.752   10.014   36.062   10.364   36.062   10.364  ?   ?    53.752   10.014  ?   ?       ?      ? 
1 1 1    5    9   83 o   27.606   12.172   7.1468   13.086   7.1468   13.086  ?   ?    27.606   12.172  ?   ?       ?      ? 
1 1 1    5   10    0 o  361.827   4.9223  1310.67   33.550  1305.74   41.056  1320.58   58.208  360.985   5.6898  362.669   8.0338 0.000000 0.000000 
1 1 1    5   10    1 o  383.757   3.0837  1474.91   23.668  1473.13   33.416  1476.71   33.527  383.525   4.3564  383.989   4.3657 -0.4646912 6.167426 
1 1 1    5   10    2 o  169.046   1.6307  283.822   5.3808  295.186   8.6833  276.737   6.8558  171.766   2.5277  166.326   2.0610 5.440140 3.261375 
1 1 1    5   10    3 o  350.107   2.7702  1226.75   19.391  1246.56   27.855  1208.12   27.010  352.845   3.9472  347.369   3.8879 5.475861 5.540383 
1 1 1    5   10    4 o  202.860   1.6902  411.501   6.8549  419.297   9.8569  404.199   9.5394  204.719   2.4074  201.001   2.3730 3.718231 3.380334 
1 1 1    5   10    5 o  235.688   1.9059  555.759   8.9834  560.682   12.802  550.985   12.609  236.715   2.7042  234.660   2.6866 2.055038 3.811873 
1 1 1    5   10    6 o  111.907   1.7732  126.300   3.4164  127.282   3.9413  123.331   6.8519  112.805   1.7470  111.010   3.0862 1.795258 3.546314 
1 1 1    5   10    7 o  291.733   2.4849  853.968   14.405  870.455   19.407  833.740   21.495  294.896   3.2904  288.571   3.7245 6.324371 4.969769 
1 1 1    5   10    8 o  204.119   1.8357  416.595   7.3972  415.006   9.7032  418.799   11.430  203.665   2.3821  204.574   2.7937 -0.9091644 3.671392 
1 1 1    5   10    9 o  226.249   1.9917  512.783   8.9238  516.020   11.840  508.527   13.578  227.089   2.6070  225.410   3.0118 1.678818 3.983341 
1 1 1    5   10   10 f  145.310   1.4992  211.831   4.3175  215.842   5.7619  206.694   6.5198  146.888   1.9613  143.732   2.2680 3.155716 2.998454 
1 1 1    5   10   11 o  259.459   2.1329  678.698   10.823  698.575   14.032  649.502   17.006  264.210   2.6555  254.707   3.3384 9.502518 4.265733 
1 1 1    5   10   12 o  243.557   2.0214  595.940   9.5675  603.312   12.208  584.207   15.403  245.542   2.4860  241.571   3.1881 3.970963 4.042741 
1 1 1    5   10   13 o  390.228   3.1348  1529.39   23.754  1539.77   30.229  1512.65   38.408  392.068   3.8550  388.389   4.9445 3.679230 6.269689 
1 1 1    5   10   14 o   85.928   1.5079   71.345   2.4595   66.358   2.9892   81.797   4.3276   81.444   1.8351   90.411   2.3933 -8.966896 3.015883 
1 1 1    5   10   15 o  313.035   2.5394  983.507   15.433  990.157   19.636  972.759   24.964  314.482   3.1219  311.589   4.0059 2.893738 5.078709 
1 1 1    5   10   16 o  144.482   1.7702  213.600   4.5209  219.241   5.3142  198.825   8.6011  148.039   1.7949  140.925   3.0517 7.113403 3.540362 
1 1 1    5   10   17 o  115.931   1.5357  134.363   3.5131  133.788   4.6018  135.167   5.4389  115.639   1.9897  116.223   2.3399 -0.5840912 3.071495 
1 1 1    5   10   18 o  323.667   2.7491  1049.50   17.610  1049.24   23.284  1049.84   26.919  323.664   3.5969  323.671   4.1584 -0.6652832E-02 5.498203 
1 1 1    5   10   19 o  335.777   2.8516  1127.20   18.882  1114.81   24.660  1144.76   29.357  333.605   3.6960  337.949   4.3434 -4.343231 5.703145 
1 1 1    5   10   20 o  143.893   1.5067  204.682   4.1165  199.474   5.0479  215.020   7.1121  141.206   1.7874  146.581   2.4260 -5.374069 3.013373 
1 1 1    5   10   21 o  133.120   1.7668  177.284   4.7039  177.284   4.7039  ?   ?   133.120   1.7668  ?   ?       ?      ? 
1 1 1    5   10   22 o   34.676   4.4648   12.172   2.2811   12.092   2.5001   12.572   5.5734   34.742   3.5981   34.609   8.1727 0.1330070 8.929652 
1 1 1    5   10   23 o  291.151   2.6840  846.008   13.378  842.797   15.349  856.162   27.293  290.162   2.6449  292.139   4.6712 -1.977051 5.368043 
1 1 1    5   10   24 o  137.060   1.7630  187.943   4.8329  187.943   4.8329  ?   ?   137.060   1.7630  ?   ?       ?      ? 
1 1 1    5   10   25 o  305.816   2.7992  937.289   14.766  937.046   17.017  938.027   29.707  305.926   2.7813  305.705   4.8587 0.2207947 5.598452 
1 1 1    5   10   26 o   95.765   1.8712   92.851   2.9137   93.611   3.2828   90.031   6.3245   96.730   1.6969   94.800   3.3357 1.930550 3.742494 
1 1 1    5   10   27 o  256.866   2.3957  665.393   10.689  669.886   12.384  652.259   21.172  258.700   2.3935  255.033   4.1508 3.667099 4.791444 
1 1 1    5   10   28 o   61.081   2.6019   38.556   2.5067   39.323   2.8046   35.509   5.5892   62.682   2.2372   59.480   4.6984 3.201878 5.203819 
1 1 1    5   10   29 o   61.054   2.5713   36.166   2.5655   35.328   2.8741   39.450   5.6909   59.408   2.4190   62.699   4.5383 -3.291218 5.142697 
1 1 1    5   10   30 o  169.810   1.8217  285.480   5.2137  282.774   5.9314  294.676   10.934  168.113   1.7641  171.508   3.1878 -3.394867 3.643324 
1 1 1    5   10   31 o  133.221   1.7940  177.586   4.7799  177.586   4.7799  ?   ?   133.221   1.7940  ?   ?       ?      ? 
1 1 1    5   10   32 o  177.003   1.8668  309.833   5.5914  306.483   6.3701  321.079   11.671  175.009   1.8199  178.998   3.2601 -3.989029 3.733644 
1 1 1    5   10   33 o   30.073   4.8454   7.3224   2.5261   5.2493   2.8532   14.841   5.4334   22.472   6.1651   37.674   7.4769 -15.20190 9.690804 
1 1 1    5   10   34 o  141.166   1.7708  199.355   4.4081  199.163   5.1376  199.892   8.5820  141.079   1.8208  141.254   3.0378 -0.1752014 3.541697 
1 1 1    5   10   35 o  117.134   1.7575  139.203   3.6435  141.371   4.2736  133.433   6.9718  118.861   1.7977  115.407   3.0205 3.453766 3.515006 
1 1 1    5   10   36 o  190.647   1.9789  365.194   6.8029  366.671   8.0470  361.494   12.736  191.395   2.1022  189.900   3.3534 1.495544 3.957838 
1 1 1    5   10   37 o  111.921   1.7698  123.042   3.3418  121.036   3.7974  129.928   7.0365  109.979   1.7264  113.862   3.0899 -3.882645 3.539524 
1 1 1    5   10   38 o  174.546   1.8519  303.612   5.5980  302.095   6.4562  308.207   11.237  173.740   1.8580  175.352   3.2040 -1.611816 3.703799 
1 1 1    5   10   39 o  141.181   1.7762  200.751   4.5444  202.327   5.3987  196.919   8.4178  142.182   1.8985  140.181   3.0025 2.001389 3.552358 
1 1 1    5   10   40 f   73.861   2.2776   56.822   2.8744   58.967   3.3316   50.576   5.6849   76.745   2.1706   70.977   4.0047 5.767990 4.555140 
1 1 1    5   10   41 o   33.552   4.7826   12.577   2.7581   13.658   3.2154   9.5649   5.3659   36.870   4.3605   30.234   8.5136 6.636080 9.565295 
1 1 1    5   10   42 o  122.374   1.7757  148.824   3.9559  147.208   4.6925  152.795   7.3547  121.273   1.9347  123.475   2.9782 -2.201706 3.551435 
1 1 1    5   10   43 o   77.617   2.1305   60.080   2.9646   59.702   3.4848   61.073   5.6400   77.216   2.2565   78.018   3.6145 -0.8019104 4.261071 
1 1 1    5   10   44 o  141.599   1.7110  202.303   4.2878  204.040   5.0202  197.617   8.2447  142.783   1.7580  140.414   2.9359 2.369385 3.421946 
1 1 1    5   10   45 o  255.321   2.3935  650.391   10.564  646.961   12.173  660.854   21.262  254.160   2.3948  256.483   4.1448 -2.323364 4.786930 
1 1 1    5   10   46 o  169.206   1.8020  287.610   5.3571  288.474   6.2376  285.182   10.458  169.765   1.8371  168.647   3.1007 1.118103 3.604044 
1 1 1    5   10   47 o  266.042   2.5321  712.985   12.247  716.393   14.572  704.788   22.599  267.349   2.7253  264.735   4.2683 2.613708 5.064112 
1 1 1    5   10   48 o   33.285   4.3589   11.408   2.5881   11.375   3.0810   11.488   4.7700   33.611   4.5833   32.960   7.4158 0.6512489 8.717813 
1 1 1    5   10   49 f  131.913   1.6626  174.809   3.8740  175.344   4.5243  173.339   7.5001  132.351   1.7092  131.474   2.8523 0.8770142 3.325191 
1 1 1    5   10   50 o  140.199   1.6890  196.125   4.1434  195.239   4.8049  198.697   8.1830  139.653   1.7203  140.744   2.9071 -1.091431 3.377935 
1 1 1    5   10   51 o   49.856   2.9574   25.898   2.5581   26.865   2.9875   23.239   4.9521   51.749   2.8865   47.962   5.1626 3.787239 5.914729 
1 1 1    5   10   52 o   83.358   1.8486   69.261   2.7697   68.729   3.2601   70.642   5.2510   82.837   1.9678   83.879   3.1301 -1.042305 3.697237 
1 1 1    5   10   53 o   78.105   1.9635   61.134   2.6908   61.042   3.1274   61.396   5.2795   78.058   2.0033   78.153   3.3777 -0.9431458E-01 3.927088 
1 1 1    5   10   54 o   85.177   1.8799   71.362   2.8600   69.666   3.3406   76.018   5.5342   83.384   2.0032   86.971   3.1816 -3.587761 3.759703 
1 1 1    5   10   55 o   84.112   1.8753   72.062   2.7976   73.351   3.2879   68.681   5.3253   85.566   1.9212   82.659   3.2212 2.907066 3.750682 
1 1 1    5   10   56 o   34.898   4.1655   12.724   2.4716   12.827   2.8765   12.433   4.8309   35.656   4.0338   34.140   7.2893 1.516029 8.330977 
1 1 1    5   10   57 o   98.130   1.7422   98.449   3.0190  100.569   3.5429   92.829   5.7689  100.185   1.7682   96.074   3.0023 4.110794 3.484310 
1 1 1    5   10   58 o  110.326   1.6974  121.686   3.2965  121.154   3.8357  123.190   6.4475  109.962   1.7441  110.689   2.9124 -0.7266464 3.394722 
1 1 1    5   10   59 o   75.300   2.0382   56.454   2.7466   55.748   3.2210   58.336   5.2582   74.542   2.1605   76.057   3.4567 -1.515793 4.076391 
1 1 1    5   10   60 o  142.549   1.7272  205.955   4.3425  208.010   5.0771  200.354   8.3813  144.047   1.7623  141.050   2.9710 2.996948 3.454379 
1 1 1    5   10   61 o   17.183   5.0968   0.9107   2.6911   0.9517   3.1529   0.8008   5.1645   15.487   6.3564   18.879   7.9691 -3.392560 10.19368 
1 1 1    5   10   62 o   57.504   2.8200   34.579   2.8575   35.813   3.3653   31.391   5.4096   59.615   2.8225   55.393   4.8829 4.222160 5.639989 
1 1 1    5   10   63 f   28.683   5.3403   9.3113   2.9021   9.8927   3.3704   7.6449   5.7065   30.466   5.7418   26.900   9.0059 3.565840 10.68055 
1 1 1    5   10   64 o   49.579   3.5471   26.292   3.0782   27.546   3.6284   23.069   5.8145   52.130   3.4801   47.028   6.1819 5.101986 7.094174 
1 1 1    5   10   65 o   46.104   4.3261   25.591   3.0895   28.807   3.6081   16.752   5.9811   53.311   3.3840   38.897   7.9629 14.41391 8.652150 
1 1 1    5   10   66 o   21.478   5.7777   2.7012   3.2024   0.9320   3.7605   7.3700   6.1089   16.455   6.8650   26.501   9.2951 -10.04531 11.55539 
1 1 1    5   10   67 o  113.556   2.0112  131.067   4.0686  132.013   4.7828  128.589   7.7394  114.574   2.0872  112.538   3.4386 2.035995 4.022455 
1 1 1    5   10   68 o   26.600   5.6183   8.4429   3.4760   10.964   4.1317   2.3364   6.4298   31.596   6.7376   21.603   8.9924 9.992561 11.23651 
1 1 1    5   10   69 o   85.552   2.5004   73.262   3.8075   71.750   4.4449   77.428   7.3791   84.270   2.6373   86.834   4.2489 -2.564148 5.000878 
1 1 1    5   10   70 o   74.373   2.7260   56.521   3.6894   56.603   4.3937   56.323   6.7940   74.784   2.9376   73.963   4.5928 0.8214569 5.451938 
1 1 1    5   10   71 o   25.728   5.9412   7.4183   3.4740   8.4392   4.1245   4.9252   6.4451   27.508   7.3531   23.948   9.3340 3.559156 11.88244 
1 1 1    5   10   72 o   35.810   5.4527   14.485   3.6080   14.960   4.3536   13.445   6.4473   37.728   5.7696   33.891   9.2541 3.837536 10.90539 
1 1 1    5   10   73 o   48.736   4.2563   25.297   3.7658   25.473   4.4948   24.882   6.8975   49.627   4.5286   47.846   7.2081 1.781109 8.512650 
1 1 1    5   10   74 o   55.128   4.0191   32.752   3.9485   33.839   4.6897   30.105   7.3179   57.401   4.0851   52.855   6.9227 4.546112 8.038103 
1 1 1    5   10   75 o   74.426   3.0859   55.544   4.1684   53.419   4.9109   61.021   7.8844   72.402   3.3914   76.450   5.1566 -4.048271 6.171860 
1 1 1    5   10   76 o   18.103   5.7793  -1.2919   4.2273  -0.1670   5.0621  -3.8840   7.6843   17.401   7.6242   18.806   8.6876 -1.405046 11.55867 
1 1 1    5   10   77 o   83.419   3.0861   71.635   4.5916   71.184   5.3909   72.826   8.7633   83.580   3.2250   83.257   5.2628 0.3232040 6.172295 
1 1 1    5   10   78 o   61.617   3.8026   39.644   4.4650   38.892   5.5191   41.068   7.5962   61.239   4.5062   61.995   6.1264 -0.7564697 7.605179 
1 1 1    5   10   79 o   41.252   6.7453   19.693   5.4524   13.070   6.8383   31.252   9.0341   31.998   9.7808   50.506   9.2914 -18.50804 13.49053 
1 1 1    5   10   80 o   29.466   7.8749   10.836   6.3704   11.800   8.3302   9.4796   9.8868   30.370   10.834   28.563   11.432 1.806524 15.74979 
1 1 1    5   10   81 o   17.678   6.2354 -24.1835   9.0296 -16.6691   11.958 -34.1523   13.773   18.488   9.1057   16.867   8.5209 1.620588 12.47076 
1 1 1    5   10   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   11    0 o  109.824   3.0546  121.406   6.6749  123.116   9.2087  119.513   9.6892  110.664   4.1736  108.983   4.4614 -0.000000 0.000000 
1 1 1    5   11    1 o   28.479   6.1712   8.1992   3.8494   7.5922   5.5366   8.7672   5.3556   27.715   8.8581   29.243   8.5946 -1.527731 12.34230 
1 1 1    5   11    2 o   30.349   6.0360   9.5006   3.8359   8.1116   5.3426   10.978   5.5108   28.307   8.6438   32.392   8.4273 -4.085735 12.07205 
1 1 1    5   11    3 o  131.129   2.1112  172.139   5.5366  170.414   7.8254  173.868   7.8345  130.471   2.9989  131.788   2.9724 -1.316757 4.222379 
1 1 1    5   11    4 o  107.163   1.7728  116.773   3.1990  118.398   3.6594  111.506   6.5880  108.792   1.6818  105.533   3.1213 3.258919 3.545564 
1 1 1    5   11    5 f  140.690   1.7589  201.247   4.5158  206.037   5.4137  190.290   8.1877  143.508   1.8862  137.871   2.9693 5.637756 3.517757 
1 1 1    5   11    6 f   59.974   2.5457   37.806   1.9543   38.374   2.0868   33.750   5.5747   61.936   1.6846   58.012   4.8047 3.923931 5.091497 
1 1 1    5   11    7 o  246.243   2.3074  609.640   9.8988  612.237   11.477  602.101   19.558  247.351   2.3201  245.135   3.9893 2.216568 4.614863 
1 1 1    5   11    8 o  367.842   3.3215  1361.00   21.334  1365.43   24.762  1348.25   42.027  369.256   3.3529  366.428   5.7347 2.827057 6.642916 
1 1 1    5   11    9 f  132.812   1.6897  179.052   3.7424  181.164   4.2614  171.930   7.8251  134.576   1.5833  131.048   2.9856 3.527924 3.379416 
1 1 1    5   11   10 o  122.064   1.6792  149.262   3.0231  149.336   3.3035  148.877   7.4977  122.189   1.3518  121.940   3.0743 0.2484665 3.358410 
1 1 1    5   11   11 o   60.731   2.5130   38.410   1.7376   38.741   1.8246   35.189   5.6949   62.233   1.4659   59.230   4.8075 3.003616 5.026001 
1 1 1    5   11   12 o  144.487   1.6875  213.347   3.9659  216.642   4.4774  201.348   8.5447  147.164   1.5212  141.810   3.0127 5.354706 3.375006 
1 1 1    5   11   13 o  121.576   1.7356  149.015   3.4766  149.855   3.9336  146.017   7.4313  122.393   1.6070  120.758   3.0769 1.635445 3.471292 
1 1 1    5   11   14 o  277.486   2.6258  770.160   13.049  768.481   15.345  774.547   24.801  277.062   2.7693  277.910   4.4621 -0.8474426 5.251561 
1 1 1    5   11   15 o  301.579   2.9216  916.115   16.690  925.475   20.593  898.198   28.491  303.959   3.3874  299.199   4.7612 4.759644 5.843260 
1 1 1    5   11   16 o  238.254   2.3022  569.824   9.8239  571.410   11.567  565.718   18.610  238.936   2.4205  237.572   3.9168 1.363571 4.604318 
1 1 1    5   11   17 o  161.523   1.8166  258.571   5.0018  256.247   5.7195  266.129   10.313  160.037   1.7869  163.008   3.1633 -2.970276 3.633148 
1 1 1    5   11   18 o   70.373   2.4224   52.949   2.5389   54.785   2.8071   44.696   5.9515   73.996   1.8968   66.750   4.4581 7.246468 4.844852 
1 1 1    5   11   19 o  112.145   1.7045  125.016   2.9671  124.513   3.2829  127.260   6.9327  111.566   1.4713  112.724   3.0751 -1.157677 3.408962 
1 1 1    5   11   20 o   79.227   2.0660   64.330   2.3868   65.033   2.6083   60.716   5.9183   80.625   1.6176   77.828   3.8022 2.797089 4.131937 
1 1 1    5   11   21 o   51.086   2.8928   23.502   2.1331   22.438   2.2963   30.197   5.7600   47.346   2.4251   54.826   5.2529 -7.480801 5.785680 
1 1 1    5   11   22 o  142.860   1.7370  204.497   4.0283  204.641   4.5274  203.952   8.8257  143.023   1.5828  142.697   3.0925 0.3254242 3.473967 
1 1 1    5   11   23 o   67.553   2.3337   42.796   2.3050   41.531   2.4964   50.113   6.0028   64.424   1.9375   70.682   4.2463 -6.258018 4.667474 
1 1 1    5   11   24 o  141.011   1.7422  199.560   4.0113  199.933   4.5191  198.176   8.7100  141.366   1.5984  140.657   3.0962 0.7091064 3.484425 
1 1 1    5   11   25 o  176.957   1.8865  306.777   5.4588  301.945   6.1268  325.378   12.021  173.716   1.7635  180.198   3.3356 -6.482178 3.773055 
1 1 1    5   11   26 o   82.249   2.0954   68.954   2.6441   69.637   2.9263   65.914   6.1716   83.424   1.7539   81.074   3.8061 2.350082 4.190794 
1 1 1    5   11   27 o   82.594   2.0706   68.946   2.6507   69.307   2.9386   67.370   6.1406   83.225   1.7655   81.963   3.7460 1.261658 4.141145 
1 1 1    5   11   28 o  120.886   1.7487  142.411   3.3786  139.915   3.7604  152.864   7.6952  118.255   1.5899  123.518   3.1150 -5.262047 3.497340 
1 1 1    5   11   29 o   88.704   1.9581   79.447   2.7925   79.892   3.1320   77.721   6.1675   89.355   1.7525   88.053   3.5022 1.302696 3.916185 
1 1 1    5   11   30 o   73.969   2.1812   52.393   2.6310   50.736   2.9396   59.062   5.8983   71.199   2.0644   76.739   3.8431 -5.539726 4.362483 
1 1 1    5   11   31 o  111.077   1.7970  120.616   3.2392  118.599   3.6249  128.608   7.2168  108.871   1.6647  113.284   3.1853 -4.412506 3.594077 
1 1 1    5   11   32 o   21.922   5.4354   4.0450   2.5049   3.8866   2.7989   4.6825   5.6149   19.801   6.2950   24.043   8.8628 -4.241552 10.87088 
1 1 1    5   11   33 o   68.619   2.4175   49.179   2.7195   50.768   3.0938   43.779   5.7040   71.213   2.1722   66.025   4.3196 5.188225 4.835018 
1 1 1    5   11   34 o  105.013   1.8331  111.175   3.2322  111.794   3.6850  109.108   6.7298  105.696   1.7432  104.330   3.2253 1.365585 3.666206 
1 1 1    5   11   35 o   60.936   2.6315   34.976   2.7447   33.040   3.1135   41.726   5.8142   57.431   2.7107   64.441   4.5112 -7.010380 5.262960 
1 1 1    5   11   36 o  152.274   1.8202  232.198   4.9285  232.132   5.7730  232.373   9.4646  152.291   1.8954  152.256   3.1081 0.3511047E-01 3.640449 
1 1 1    5   11   37 o  119.375   1.7822  141.701   3.7565  140.555   4.3738  144.923   7.3339  118.506   1.8454  120.244   3.0496 -1.738625 3.564462 
1 1 1    5   11   38 o   35.033   4.5500   11.126   2.7614   9.2977   3.1736   16.824   5.6026   29.911   5.5119   40.154   7.2408 -10.24345 9.100025 
1 1 1    5   11   39 o  105.498   1.8732  111.648   3.5023  111.823   4.0964  111.173   6.7526  105.696   1.9378  105.300   3.2063 0.3951721 3.746430 
1 1 1    5   11   40 o   43.959   3.6201   19.685   2.7814   19.933   3.2386   18.989   5.4295   44.568   3.6333   43.349   6.2625 1.219097 7.240181 
1 1 1    5   11   41 o   75.353   2.2168   55.758   2.9170   54.571   3.3656   59.342   5.8475   73.821   2.2796   76.885   3.8027 -3.064430 4.433650 
1 1 1    5   11   42 o   95.390   1.8813   91.072   3.1532   90.969   3.6678   91.366   6.1730   95.330   1.9238   95.450   3.2336 -0.1201630 3.762612 
1 1 1    5   11   43 o  174.794   1.8833  304.604   5.9330  302.581   6.9973  309.779   11.191  173.845   2.0125  175.743   3.1838 -1.897995 3.766574 
1 1 1    5   11   44 o   88.040   1.9856   76.541   3.2656   74.531   3.9403   80.949   5.8358   86.259   2.2840   89.820   3.2486 -3.560310 3.971143 
1 1 1    5   11   45 o  162.255   1.8127  264.679   5.3353  265.839   6.3373  261.858   9.8867  162.942   1.9446  161.567   3.0596 1.375473 3.625330 
1 1 1    5   11   46 o   76.828   2.0952   57.974   2.8326   56.663   3.2811   61.809   5.6131   75.212   2.1812   78.443   3.5779 -3.230400 4.190306 
1 1 1    5   11   47 f   56.349   2.6647   29.839   2.7398   27.176   3.2060   37.051   5.2762   52.039   3.0803   60.659   4.3491 -8.619534 5.329442 
1 1 1    5   11   48 o  122.120   1.7354  145.839   3.8250  141.269   4.4898  157.934   7.3045  118.774   1.8901  125.465   2.9110 -6.691185 3.470733 
1 1 1    5   11   49 o   99.640   1.8034   97.371   3.2659   94.471   3.8530  104.771   6.1548   97.116   1.9837  102.164   3.0122 -5.047401 3.606764 
1 1 1    5   11   50 o   35.788   4.1978   12.993   2.6136   12.700   3.0625   13.777   5.0144   35.486   4.3151   36.091   7.2018 -0.6057510 8.395597 
1 1 1    5   11   51 o  116.347   1.7226  134.023   3.6154  131.793   4.2565  139.798   6.8505  114.703   1.8554  117.991   2.9030 -3.287292 3.445289 
1 1 1    5   11   52 f   61.475   2.4269   35.812   2.6577   33.420   3.0726   42.918   5.2959   57.708   2.6622   65.242   4.0586 -7.534401 4.853874 
1 1 1    5   11   53 o  166.460   1.7828  274.718   5.1026  271.583   5.8557  284.606   10.401  164.656   1.7782  168.265   3.0906 -3.609192 3.565606 
1 1 1    5   11   54 o   57.121   2.5941   33.272   2.5942   33.681   3.0234   32.130   5.0511   57.911   2.6104   56.330   4.4836 1.581799 5.188108 
1 1 1    5   11   55 o   66.699   2.2957   45.372   2.6324   45.952   3.0399   43.634   5.2637   67.678   2.2458   65.719   4.0047 1.959290 4.591433 
1 1 1    5   11   56 o   53.564   2.7503   28.431   2.6105   27.804   3.0372   30.205   5.1073   52.579   2.8883   54.550   4.6813 -1.970932 5.500586 
1 1 1    5   11   57 o   63.382   2.4524   40.094   2.7149   39.623   3.1412   41.485   5.3980   62.795   2.5011   63.969   4.2193 -1.174675 4.904868 
1 1 1    5   11   58 o   66.156   2.3743   45.072   2.7916   46.185   3.2922   42.225   5.2660   67.789   2.4283   64.523   4.0807 3.265884 4.748528 
1 1 1    5   11   59 o   26.209   5.1844   7.9870   2.7786   9.2417   3.2250   4.3733   5.4733   29.507   5.6670   22.912   8.6831 6.595095 10.36876 
1 1 1    5   11   60 o   25.501   5.4785   5.9742   2.7892   4.5374   3.2524   9.9678   5.4226   21.000   6.7970   30.002   8.5940 -9.002176 10.95701 
1 1 1    5   11   61 o   70.573   2.5015   48.099   3.0843   45.746   3.5404   55.507   6.2816   67.379   2.6272   73.767   4.2577 -6.387535 5.003071 
1 1 1    5   11   62 o   45.245   4.1832   23.461   3.0436   25.527   3.5555   17.798   5.8878   50.162   3.5440   40.328   7.5787 9.834526 8.366440 
1 1 1    5   11   63 o  102.850   2.0804  106.977   3.7513  107.040   4.3627  106.795   7.3482  103.174   2.1142  102.526   3.5836 0.6479492 4.160776 
1 1 1    5   11   64 o   41.640   4.7714   19.210   3.3169   19.852   3.8640   17.412   6.4662   44.001   4.3908   39.279   8.4726 4.722729 9.542783 
1 1 1    5   11   65 o   82.016   2.4706   68.017   3.6355   67.607   4.2794   69.078   6.8915   81.859   2.6139   82.174   4.1932 -0.3150940 4.941217 
1 1 1    5   11   66 o   30.601   5.8775   8.3589   3.5487   4.9142   4.1544   17.657   6.8253   22.012   7.6705   39.190   8.9076 -17.17843 11.75507 
1 1 1    5   11   67 o  103.075   2.2789  108.326   4.1362  108.848   4.8284  106.886   8.0177  103.917   2.3232  102.232   3.9213 1.684990 4.557826 
1 1 1    5   11   68 o   37.975   5.3908   15.084   3.6865   13.589   4.3837   18.693   6.8130   35.396   6.4295   40.555   8.6546 -5.158691 10.78152 
1 1 1    5   11   69 o   24.914   6.2474   5.1891   3.6463   3.1790   4.3019   10.318   6.8716   19.811   7.6454   30.017   9.8826 -10.20590 12.49474 
1 1 1    5   11   70 o   20.752   5.7760   3.0747   3.7471   5.6346   4.4664  -3.0092   6.8856   23.175   7.9651   18.328   8.3670 4.847237 11.55200 
1 1 1    5   11   71 o   40.617   5.1997   17.971   3.7695   17.531   4.4907   19.021   6.9354   40.832   5.4990   40.401   8.8266 0.4306526 10.39943 
1 1 1    5   11   72 o   45.498   4.9154   22.230   3.9078   21.835   4.6150   23.231   7.3458   45.813   5.0368   45.183   8.4423 0.6296730 9.830714 
1 1 1    5   11   73 o   87.198   2.8355   78.655   4.3136   79.277   5.0183   76.894   8.4414   88.438   2.8372   85.957   4.9102 2.481453 5.670981 
1 1 1    5   11   74 o   55.815   4.1317   31.110   4.1567   28.791   4.8444   37.582   8.0939   52.697   4.5964   58.933   6.8671 -6.235989 8.263408 
1 1 1    5   11   75 o   19.901   6.1314  -0.1119   4.1190  -1.7117   4.8369   4.1099   7.8575   15.788   7.1469   24.015   9.9649 -8.227209 12.26287 
1 1 1    5   11   76 f   49.333   5.1934   26.803   4.2263   26.652   4.8634   27.267   8.5414   50.562   4.8093   48.104   9.2064 2.458157 10.38684 
1 1 1    5   11   77 o   26.643   7.5406   6.7314   5.1643   5.3835   5.8029   11.865   11.324   22.970   8.8765   30.315   12.192 -7.345093 15.08114 
1 1 1    5   11   78 o   63.110   5.1187   44.243   6.3917   41.991   8.3735   47.386   9.8939   61.607   6.7959   64.613   7.6563 -3.006393 10.23734 
1 1 1    5   11   79 o   42.457   9.0637   24.545   7.9038   19.025   9.5157   36.828   14.193   36.621   11.603   48.292   13.927 -11.67077 18.12743 
1 1 1    5   11   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   12    0 o   30.288   8.6495   12.973   5.3791   16.389   7.4804   9.3155   7.7406   35.627   11.834   24.950   12.618 -0.000000 0.000000 
1 1 1    5   12    1 o  100.455   2.2130  101.081   4.4456   99.486   6.2941  102.670   6.2799   99.663   3.1577  101.248   3.1013 -1.585159 4.425948 
1 1 1    5   12    2 o  150.009   2.1290  225.322   6.3867  223.195   8.9534  227.525   9.1130  149.289   2.9987  150.728   3.0230 -1.439453 4.258011 
1 1 1    5   12    3 o   36.050   5.3302   13.799   3.8130   8.1286   5.4432   19.263   5.3431   28.343   8.7390   43.758   6.1054 -15.41476 10.66047 
1 1 1    5   12    4 o   76.115   2.7261   58.114   4.1469   60.112   5.8318   56.070   5.8981   77.443   3.7652   74.786   3.9433 2.657341 5.452196 
1 1 1    5   12    5 o  132.600   2.1096  176.068   5.5937  176.736   7.9894  175.427   7.8343  132.844   3.0071  132.355   2.9596 0.4898834 4.219203 
1 1 1    5   12    6 o  233.519   2.7238  546.519   12.719  552.806   18.177  540.487   17.804  234.831   3.8703  232.206   3.8336 2.625931 5.447520 
1 1 1    5   12    7 o  152.389   2.1397  232.396   6.5186  239.000   9.3819  226.232   9.0637  154.480   3.0366  150.298   3.0152 4.181503 4.279340 
1 1 1    5   12    8 o  160.621   1.8538  258.942   5.4466  259.922   6.5064  256.647   9.9567  161.167   2.0185  160.075   3.1100 1.092148 3.707654 
1 1 1    5   12    9 o  342.308   3.2921  1182.51   21.469  1197.97   26.679  1154.11   36.163  345.692   3.8588  338.925   5.3350 6.766693 6.584252 
1 1 1    5   12   10 o  144.638   1.6991  208.839   4.0282  208.420   4.5402  210.385   8.7320  144.338   1.5728  144.937   3.0124 -0.5992584 3.398207 
1 1 1    5   12   11 o  101.625   1.7254  102.721   2.5389  102.428   2.7603  104.334   6.4704  101.191   1.3639  102.059   3.1699 -0.8675995 3.450894 
1 1 1    5   12   12 o   26.233   4.4772   3.7392   1.3618   3.1262   1.4063   12.984   5.4611   17.309   4.1166   35.157   7.9520 -17.84745 8.954381 
1 1 1    5   12   13 o   86.819   1.9300   77.538   2.0911   78.135   2.2202   72.850   6.2234   88.382   1.2560   85.256   3.6498 3.126106 3.859915 
1 1 1    5   12   14 f  179.864   1.8399  324.884   5.5211  325.700   6.2730  322.082   11.631  180.424   1.7384  179.304   3.2433 1.120499 3.679784 
1 1 1    5   12   15 o  152.583   1.7297  235.135   4.2620  236.601   4.7879  229.541   9.3535  153.786   1.5567  151.380   3.0894 2.406082 3.459445 
1 1 1    5   12   16 f  205.274   2.0168  425.795   7.0406  429.285   8.0770  414.754   14.367  207.121   1.9498  203.427   3.5311 3.693954 4.033688 
1 1 1    5   12   17 o   77.137   2.1498   59.749   2.4276   59.817   2.6486   59.390   6.0697   77.320   1.7127   76.954   3.9438 0.3663940 4.299617 
1 1 1    5   12   18 o   87.612   1.8721   74.166   2.2704   73.166   2.4392   80.654   6.2110   85.520   1.4261   89.704   3.4620 -4.183517 3.744167 
1 1 1    5   12   19 o  212.108   2.0601  449.839   7.3988  449.120   8.4505  452.201   15.314  211.840   1.9946  212.375   3.6053 -0.5346375 4.120272 
1 1 1    5   12   20 o  129.208   1.7096  164.691   3.4162  163.301   3.7718  171.036   8.0595  127.761   1.4761  130.655   3.0843 -2.893753 3.419282 
1 1 1    5   12   21 o   52.360   2.9324   28.908   2.0569   29.425   2.2144   25.656   5.5526   54.222   2.0420   50.498   5.4978 3.724003 5.864770 
1 1 1    5   12   22 o   85.442   1.9946   71.796   2.4634   71.216   2.6738   75.049   6.3347   84.369   1.5846   86.516   3.6610 -2.147255 3.989232 
1 1 1    5   12   23 o  226.002   2.1853  513.570   8.4156  515.252   9.6511  508.232   17.191  226.890   2.1268  225.115   3.8183 1.775040 4.370684 
1 1 1    5   12   24 o  105.234   1.8520  112.572   2.9701  113.504   3.2796  108.320   7.0043  106.512   1.5395  103.956   3.3689 2.555870 3.703980 
1 1 1    5   12   25 o   62.445   2.6497   39.399   2.3251   39.518   2.5156   38.707   6.0899   62.836   2.0017   62.055   4.9069 0.7814102 5.299456 
1 1 1    5   12   26 o  135.710   1.7629  182.618   3.8394  181.410   4.2903  187.475   8.6035  134.650   1.5931  136.769   3.1453 -2.118988 3.525746 
1 1 1    5   12   27 o   94.762   1.9312   88.695   2.7803   88.030   3.0554   91.895   6.7053   93.796   1.6287   95.727   3.5023 -1.931366 3.862499 
1 1 1    5   12   28 o  106.781   1.8212  112.299   3.0760  111.122   3.4177  117.312   7.0567  105.383   1.6216  108.179   3.2616 -2.795837 3.642447 
1 1 1    5   12   29 o   36.356   4.6587   13.833   2.8290   14.051   3.2555   13.160   5.7171   37.403   4.3519   35.309   8.2385 2.094177 9.317328 
1 1 1    5   12   30 o   38.124   4.1755   13.223   2.4438   12.280   2.6851   17.771   5.8990   34.981   3.8379   41.268   7.4169 -6.286705 8.351082 
1 1 1    5   12   31 o   48.264   3.1727   20.693   2.4926   18.989   2.7574   28.309   5.8286   43.522   3.1679   53.007   5.4980 -9.485222 6.345349 
1 1 1    5   12   32 o   91.661   2.0037   83.506   3.0060   83.008   3.3831   85.373   6.5517   91.070   1.8574   92.253   3.5510 -1.183098 4.007402 
1 1 1    5   12   33 o   61.850   2.7334   39.040   2.6742   39.461   2.9877   37.343   5.9972   62.774   2.3797   60.926   4.9217 1.847847 5.466798 
1 1 1    5   12   34 o   90.613   2.0237   79.897   3.0148   78.172   3.3863   86.492   6.6205   88.374   1.9159   92.852   3.5651 -4.477661 4.047312 
1 1 1    5   12   35 o  129.897   1.8220  171.732   4.1878  174.956   4.9156  163.197   7.9975  132.211   1.8590  127.583   3.1342 4.627739 3.644082 
1 1 1    5   12   36 o   48.080   3.4682   23.249   2.7879   23.234   3.1688   23.299   5.8649   48.132   3.2918   48.029   6.1056 0.1030273 6.936420 
1 1 1    5   12   37 o  119.438   1.7974  142.779   4.2936  142.779   4.2936  ?   ?   119.438   1.7974  ?   ?       ?      ? 
1 1 1    5   12   38 o  136.574   1.8072  185.760   4.2345  184.726   4.8609  189.016   8.6234  135.853   1.7890  137.295   3.1405 -1.441559 3.614300 
1 1 1    5   12   39 o  129.922   1.7833  165.920   3.9749  162.989   4.5496  175.372   8.1702  127.606   1.7827  132.238   3.0892 -4.631783 3.566669 
1 1 1    5   12   40 o  234.094   2.2776  544.248   9.1126  539.148   10.433  560.654   18.713  232.006   2.2485  236.183   3.9616 -4.176666 4.555199 
1 1 1    5   12   41 o   67.051   2.4818   44.538   2.9265   43.885   3.3951   46.425   5.7730   66.173   2.5653   67.930   4.2492 -1.757408 4.963552 
1 1 1    5   12   42 o  172.823   1.8681  297.520   5.6222  295.588   6.5004  303.256   11.201  171.819   1.8916  173.827   3.2219 -2.007736 3.736188 
1 1 1    5   12   43 o   63.314   2.5630   41.940   2.8030   43.748   3.2714   36.947   5.4365   66.068   2.4758   60.561   4.4885 5.507759 5.126035 
1 1 1    5   12   44 o   38.397   4.5633   18.280   2.7912   21.521   3.2852   9.8664   5.2928   46.279   3.5493   30.515   8.4081 15.76435 9.126545 
1 1 1    5   12   45 o   69.024   2.3669   48.021   2.8972   48.208   3.3925   47.517   5.5686   69.347   2.4461   68.701   4.0528 0.6454468 4.733736 
1 1 1    5   12   46 f   69.225   2.3190   47.157   2.8575   46.017   3.3307   50.336   5.5615   67.745   2.4583   70.705   3.9329 -2.959846 4.637993 
1 1 1    5   12   47 o   72.477   2.2398   53.434   2.8339   54.139   3.2977   51.442   5.5418   73.490   2.2436   71.464   3.8773 2.025467 4.479639 
1 1 1    5   12   48 o   32.303   4.5933   10.510   2.6199   10.089   3.0574   11.674   5.0824   31.579   4.8409   33.027   7.8078 -1.448147 9.186694 
1 1 1    5   12   49 o   94.360   1.8415   88.661   3.0976   87.844   3.6262   90.865   5.9580   93.635   1.9363   95.085   3.1330 -1.449409 3.683073 
1 1 1    5   12   50 o  103.764   1.7681  104.992   3.2443  101.673   3.7606  114.649   6.4152  100.731   1.8666  106.796   3.0035 -6.064560 3.536296 
1 1 1    5   12   51 o  106.185   1.7646  112.503   3.2524  111.802   3.7548  114.609   6.5088  105.630   1.7773  106.740   3.0489 -1.109566 3.529121 
1 1 1    5   12   52 f   85.439   1.9531   75.063   2.8797   76.829   3.3408   69.956   5.6806   87.549   1.9080   83.328   3.4086 4.221535 3.906252 
1 1 1    5   12   53 o   50.144   2.9880   26.406   2.5954   27.458   3.0321   23.523   5.0195   52.246   2.9018   48.041   5.2242 4.205303 5.976028 
1 1 1    5   12   54 f  176.971   1.8759  319.603   5.8662  325.147   6.8795  304.830   11.230  180.060   1.9103  173.882   3.2291 6.178268 3.751850 
1 1 1    5   12   55 o  142.178   1.7732  206.112   4.3953  209.216   5.1139  197.336   8.5986  144.448   1.7702  139.909   3.0729 4.539398 3.546333 
1 1 1    5   12   56 o  113.325   1.7989  128.677   3.5422  128.144   4.0941  130.264   7.0641  113.028   1.8111  113.622   3.1086 -0.5937881 3.597707 
1 1 1    5   12   57 o  163.065   1.8551  268.859   5.2303  269.935   6.0431  265.644   10.442  164.010   1.8423  162.120   3.2204 1.889725 3.710140 
1 1 1    5   12   58 o   72.971   2.4407   54.132   2.9863   54.290   3.4029   53.601   6.2289   73.464   2.3160   72.478   4.2971 0.9862442 4.881487 
1 1 1    5   12   59 o   46.870   3.5105   22.279   3.2908   22.279   3.2908  ?   ?    46.870   3.5105  ?   ?       ?      ? 
1 1 1    5   12   60 o   79.048   2.4226   64.589   3.1661   65.579   3.5995   61.204   6.6560   80.735   2.2292   77.361   4.3019 3.374130 4.845154 
1 1 1    5   12   61 o   50.057   3.6360   27.092   3.0339   28.184   3.4898   23.713   6.1389   52.709   3.3105   47.406   6.4749 5.303749 7.272093 
1 1 1    5   12   62 o   71.559   2.8344   51.277   3.4274   50.421   3.9013   54.171   7.1753   70.660   2.7606   72.459   4.9513 -1.798813 5.668886 
1 1 1    5   12   63 o   25.457   6.1355   6.4693   3.3175   6.1033   3.7736   7.7149   6.9613   23.685   7.2710   27.230   9.8848 -3.544477 12.27095 
1 1 1    5   12   64 o   75.456   2.9542   58.167   3.6946   57.974   4.1869   58.846   7.8530   75.711   2.7651   75.201   5.2213 0.5099106 5.908306 
1 1 1    5   12   65 o   42.132   5.0773   17.986   3.6541   16.642   4.1986   22.186   7.4191   40.027   5.2448   44.237   8.6954 -4.210655 10.15470 
1 1 1    5   12   66 o   41.039   5.4450   19.271   3.7154   20.017   4.2872   17.020   7.4469   44.007   4.8710   38.072   9.7400 5.934822 10.89008 
1 1 1    5   12   67 o   24.412   6.2824   3.1407   3.8180  -0.0805   4.4381   12.313   7.4890   16.548   7.1948   32.276   10.301 -15.72820 12.56471 
1 1 1    5   12   68 o  118.232   2.2245  141.245   4.6632  140.324   5.4492  143.765   9.0129  117.948   2.3100  118.517   3.8024 -0.5694962 4.449049 
1 1 1    5   12   69 o   54.603   4.1592   32.340   3.9235   33.261   4.5776   29.791   7.6165   56.904   4.0223   52.302   7.2812 4.602093 8.318349 
1 1 1    5   12   70 o   50.050   4.5094   25.048   4.0005   23.278   4.6191   30.360   8.0023   47.360   4.8766   52.740   7.5866 -5.379688 9.018725 
1 1 1    5   12   71 o   33.539   6.3292   11.419   3.9508   8.9348   4.5884   18.541   7.7692   27.947   7.8737   39.131   9.9115 -11.18450 12.65833 
1 1 1    5   12   72 o   23.354   6.4372   4.7358   3.9228   4.4618   4.5436   5.5379   7.7741   21.509   7.9643   25.198   10.115 -3.689127 12.87447 
1 1 1    5   12   73 o   72.874   3.2096   54.354   4.1135   53.517   4.7806   56.739   8.0733   72.435   3.2999   73.313   5.5061 -0.8780746 6.419199 
1 1 1    5   12   74 o   65.684   3.6790   44.183   4.4048   42.432   5.2088   48.581   8.2524   64.109   4.0625   67.258   6.1349 -3.149529 7.357990 
1 1 1    5   12   75 o   59.557   4.9391   38.961   5.3566   37.809   6.3670   41.753   9.9094   59.405   5.3590   59.709   8.2981 -0.3036270 9.878124 
1 1 1    5   12   76 o   50.894   5.9623   28.344   5.3535   25.608   6.2642   35.754   10.310   48.292   6.4857   53.497   10.007 -5.204811 11.92465 
1 1 1    5   12   77 o   29.213   7.8987   11.128   6.3200   11.691   7.6625   9.9294   11.177   29.822   10.415   28.603   11.878 1.218777 15.79739 
1 1 1    5   12   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   13    0 o   14.028   6.6588  -2.9424   5.1613   0.8141   7.2268  -6.8531   7.3736   16.021   10.284   12.035   8.4614 -0.000000 0.000000 
1 1 1    5   13    1 o   37.857   5.1524   14.976   3.7545   15.314   5.2200   14.613   5.4041   38.343   7.0724   37.371   7.4946 0.9725380 10.30478 
1 1 1    5   13    2 o   65.952   2.9915   43.758   3.9363   41.174   5.6444   46.204   5.4923   64.042   4.4068   67.862   4.0467 -3.820084 5.982939 
1 1 1    5   13    3 o  157.064   2.1465  247.060   6.7409  243.585   9.3981  250.742   9.6740  155.929   3.0136  158.199   3.0575 -2.269562 4.293048 
1 1 1    5   13    4 o  207.082   2.4841  429.864   10.288  432.656   14.655  427.151   14.445  207.742   3.5272  206.421   3.4988 1.321686 4.968214 
1 1 1    5   13    5 o  210.074   2.5097  442.009   10.537  453.501   15.251  431.512   14.576  212.679   3.5854  207.470   3.5127 5.209381 5.019378 
1 1 1    5   13    6 o   71.276   2.8045   50.756   3.9758   43.730   5.4498   58.749   5.8131   66.015   4.1277   76.536   3.7976 -10.52091 5.608918 
1 1 1    5   13    7 o  259.939   2.9667  677.991   15.422  684.611   21.992  671.587   21.632  261.184   4.2101  258.694   4.1810 2.489899 5.933438 
1 1 1    5   13    8 o   31.301   5.8539   10.284   3.7414   11.641   5.2870   8.9239   5.2954   33.244   8.0303   29.357   8.5199 3.886862 11.70787 
1 1 1    5   13    9 o   45.200   4.5303   21.069   3.9217   16.485   5.5127   25.765   5.5803   39.794   7.1900   50.606   5.5135 -10.81154 9.060586 
1 1 1    5   13   10 o  183.176   1.9830  340.657   6.9069  351.633   8.6087  320.828   11.571  187.421   2.2966  178.931   3.2334 8.489578 3.966038 
1 1 1    5   13   11 o  130.656   1.7648  175.078   4.1377  180.707   4.9160  161.399   7.6629  134.383   1.8291  126.929   3.0186 7.454323 3.529522 
1 1 1    5   13   12 o   93.288   1.9149   91.880   2.7936   95.002   3.1295   79.637   6.1982   97.444   1.6058   89.133   3.4769 8.310829 3.829842 
1 1 1    5   13   13 o  158.710   1.7521  253.975   4.5216  255.267   5.0905  249.147   9.8426  159.730   1.5935  157.690   3.1209 2.039932 3.504125 
1 1 1    5   13   14 o  157.632   1.7457  254.074   4.5117  258.172   5.1095  239.572   9.6121  160.636   1.5904  154.628   3.1081 6.007233 3.491386 
1 1 1    5   13   15 o  140.333   1.7035  196.445   3.6821  196.032   4.0669  198.320   8.6713  139.980   1.4527  140.686   3.0818 -0.7052307 3.407005 
1 1 1    5   13   16 o  118.846   1.7131  140.209   3.1674  139.498   3.5060  143.367   7.3869  118.081   1.4846  119.612   3.0879 -1.530884 3.426218 
1 1 1    5   13   17 f   88.222   1.9164   80.113   2.1955   80.814   2.3456   75.153   6.2391   89.879   1.3048   86.564   3.6038 3.314896 3.832718 
1 1 1    5   13   18 o   68.896   2.2914   47.735   1.9126   47.775   2.0192   47.385   5.9674   69.102   1.4610   68.689   4.3438 0.4134521 4.582871 
1 1 1    5   13   19 o   96.200   1.8789   94.912   2.4896   95.779   2.6872   89.658   6.6148   97.845   1.3732   94.555   3.4979 3.289909 3.757745 
1 1 1    5   13   20 o  140.345   1.7402  198.800   3.8675  199.808   4.3153  194.687   8.7184  141.316   1.5268  139.374   3.1277 1.941589 3.480491 
1 1 1    5   13   21 o  190.513   1.9513  363.465   6.1896  363.365   7.0221  363.811   13.106  190.547   1.8426  190.479   3.4402 0.6776428E-01 3.902553 
1 1 1    5   13   22 o   97.246   1.8970   95.583   2.6447   95.960   2.8741   93.500   6.7564   97.934   1.4673   96.557   3.4987 1.377731 3.793921 
1 1 1    5   13   23 o  140.573   1.7843  200.480   3.9975  202.201   4.4738  193.667   8.9034  142.155   1.5736  138.992   3.2029 3.162872 3.568538 
1 1 1    5   13   24 o  143.266   1.7687  203.991   4.0590  202.943   4.5345  208.214   9.1049  142.413   1.5920  144.118   3.1588 -1.704590 3.537340 
1 1 1    5   13   25 o   97.555   1.9373   94.139   2.8288   93.534   3.0974   97.181   6.9450   96.682   1.6018   98.427   3.5280 -1.745468 3.874604 
1 1 1    5   13   26 o   94.959   1.9561   86.762   2.7094   85.182   2.9400   95.662   6.9785   92.265   1.5932   97.653   3.5731 -5.387314 3.912238 
1 1 1    5   13   27 o   36.593   4.5796   13.710   2.2804   13.678   2.4592   13.906   6.0910   36.933   3.3292   36.253   8.5328 0.6804581 9.159266 
1 1 1    5   13   28 o   87.530   2.1082   78.212   2.7140   78.909   2.9704   74.693   6.6774   88.799   1.6726   86.261   3.8705 2.538200 4.216389 
1 1 1    5   13   29 o   50.492   3.1198   22.670   2.3650   21.329   2.5636   30.331   6.1287   46.137   2.7783   54.848   5.5870 -8.711201 6.239640 
1 1 1    5   13   30 o   40.402   4.1316   15.797   2.3765   15.373   2.5821   18.147   6.0783   39.152   3.2975   41.651   7.5766 -2.499500 8.263103 
1 1 1    5   13   31 f  138.691   1.8278  191.812   4.1667  191.149   4.6997  194.248   9.0078  138.203   1.7003  139.178   3.2361 -0.9750519 3.655556 
1 1 1    5   13   32 o  204.004   2.1161  418.936   7.6909  421.068   9.0317  413.312   14.669  205.065   2.2021  202.943   3.6141 2.122131 4.232163 
1 1 1    5   13   33 o  103.327   1.8906  107.431   3.2510  107.795   3.6910  106.171   6.8660  103.778   1.7783  102.876   3.3370 0.9018784 3.781282 
1 1 1    5   13   34 o  122.429   1.8636  149.576   3.9085  148.985   4.4854  151.440   7.9671  121.996   1.8383  122.863   3.2423 -0.8665924 3.727165 
1 1 1    5   13   35 o   55.383   2.9742   29.998   2.6906   29.396   3.0164   32.341   5.9517   54.150   2.7853   56.616   5.2561 -2.466629 5.948497 
1 1 1    5   13   36 o  134.282   1.8229  180.921   4.1407  181.098   4.7305  180.340   8.5629  134.503   1.7585  134.062   3.1936 0.4410400 3.645764 
1 1 1    5   13   37 o   52.885   3.1080   27.804   2.7633   27.511   3.1405   28.810   5.8152   52.369   2.9984   53.401   5.4449 -1.031368 6.215920 
1 1 1    5   13   38 o  180.018   1.9335  326.143   6.0640  327.404   7.0309  322.484   11.982  180.820   1.9442  179.217   3.3428 1.602707 3.867022 
1 1 1    5   13   39 o  237.793   2.2997  565.421   9.4453  563.180   10.883  572.261   19.012  237.079   2.2953  238.507   3.9857 -1.428146 4.599377 
1 1 1    5   13   40 o   85.906   2.0392   71.411   3.0585   68.814   3.5171   79.467   6.1948   82.881   2.1218   88.931   3.4829 -6.050583 4.078316 
1 1 1    5   13   41 o   63.828   2.4679   38.730   2.7917   36.389   3.2215   45.791   5.5943   60.232   2.6742   67.424   4.1486 -7.191700 4.935789 
1 1 1    5   13   42 f   70.653   2.3006   50.566   2.8631   51.029   3.3443   49.297   5.5402   71.345   2.3437   69.962   3.9594 1.383057 4.601126 
1 1 1    5   13   43 o  143.302   1.8004  208.051   4.6454  210.784   5.5032  201.277   8.6643  145.057   1.8969  141.548   3.0605 3.508484 3.600713 
1 1 1    5   13   44 o   74.469   2.1873   52.970   2.9171   49.838   3.3881   61.947   5.7351   70.494   2.4031   78.444   3.6556 -7.950348 4.374694 
1 1 1    5   13   45 o   39.798   3.7110   14.455   2.7022   12.392   3.1484   20.224   5.2651   35.021   4.4951   44.574   5.9060 -9.553207 7.422014 
1 1 1    5   13   46 o  122.352   1.7670  152.014   3.9000  154.437   4.6293  146.089   7.2385  124.149   1.8644  120.555   3.0021 3.593597 3.533972 
1 1 1    5   13   47 o   30.002   4.9478   8.7100   2.6870   7.4204   3.1505   12.152   5.1466   26.424   6.0833   33.580   7.8048 -7.156122 9.895512 
1 1 1    5   13   48 o  135.855   1.7612  185.253   4.3094  185.192   5.0888  185.410   8.1030  135.932   1.8718  135.778   2.9839 0.1545410 3.522427 
1 1 1    5   13   49 o  100.150   1.8256   99.284   3.2194   97.689   3.7362  103.881   6.3440   98.717   1.8924  101.584   3.1225 -2.867348 3.651197 
1 1 1    5   13   50 o   17.510   4.9522   1.6432   2.6907   3.2877   3.1653  -2.6409   5.1088   18.930   6.6857   16.091   7.3075 2.838942 9.904479 
1 1 1    5   13   51 o   49.200   3.1037   23.820   2.7225   22.929   3.1690   26.328   5.3191   47.666   3.3242   50.734   5.2421 -3.068157 6.207301 
1 1 1    5   13   52 o   36.700   4.4584   15.189   2.6053   16.044   2.9773   12.394   5.3824   39.806   3.7398   33.594   8.0947 6.212311 8.916829 
1 1 1    5   13   53 o   84.425   2.0928   72.217   2.9693   72.502   3.3866   71.270   6.1742   84.983   1.9925   83.867   3.6809 1.116035 4.185623 
1 1 1    5   13   54 o   81.083   2.2137   65.166   3.0454   64.065   3.4704   68.855   6.3512   79.839   2.1734   82.327   3.8573 -2.487930 4.427446 
1 1 1    5   13   55 o   44.640   4.1523   22.037   2.9153   22.976   3.3274   18.934   6.0484   47.609   3.4945   41.670   7.5337 5.938618 8.304663 
1 1 1    5   13   56 o   26.409   5.4445   8.0194   2.8469   8.8039   3.2044   5.0809   6.2020   28.648   5.7953   24.170   9.2187 4.477989 10.88896 
1 1 1    5   13   57 o   62.455   2.8910   37.954   3.0153   36.503   3.3986   43.321   6.5362   60.117   2.8267   64.793   5.0439 -4.676067 5.781978 
1 1 1    5   13   58 f   71.085   2.7333   50.468   3.2065   49.665   3.6151   53.430   6.9435   70.168   2.5760   72.003   4.8217 -1.835213 5.466692 
1 1 1    5   13   59 o   27.979   5.6414   9.0683   3.0469   9.7580   3.4306   6.4919   6.6305   30.101   5.9090   25.856   9.6117 4.245289 11.28275 
1 1 1    5   13   60 o   38.875   5.0999   15.567   3.1944   14.882   3.5859   18.197   7.0304   37.984   4.7203   39.765   9.0419 -1.781155 10.19981 
1 1 1    5   13   61 o   81.508   2.7535   70.140   3.6484   71.875   4.1345   64.037   7.7550   84.403   2.4493   78.613   4.9324 5.790604 5.507074 
1 1 1    5   13   62 o   41.743   5.1255   17.396   3.5517   16.035   4.0216   22.222   7.5712   39.326   5.1131   44.161   8.8847 -4.834454 10.25090 
1 1 1    5   13   63 o   21.322   6.0935   0.2891   3.6576  -2.2377   4.1838   8.4819   7.5336   14.351   6.5428   28.293   10.282 -13.94192 12.18706 
1 1 1    5   13   64 o   38.351   5.7729   17.088   3.7749   17.723   4.3277   15.070   7.7186   41.247   5.2461   35.456   10.285 5.791122 11.54576 
1 1 1    5   13   65 f   54.938   4.1925   32.734   3.9895   33.742   4.6632   29.982   7.7055   57.334   4.0668   52.542   7.3327 4.791580 8.384920 
1 1 1    5   13   66 o  125.647   2.3081  160.154   5.0496  159.551   5.8476  161.921   10.014  125.736   2.3253  125.559   3.9877 0.1769333 4.616171 
1 1 1    5   13   67 o   88.464   2.8303   79.397   4.3852   78.502   5.0863   81.990   8.6550   88.024   2.8892   88.903   4.8677 -0.8789978 5.660518 
1 1 1    5   13   68 o   76.960   3.3121   61.649   4.3534   61.850   5.0091   61.031   8.8009   77.956   3.2128   75.963   5.7929 1.993073 6.624140 
1 1 1    5   13   69 o   26.337   6.6746   7.3032   4.1385   7.0675   4.8430   7.9411   7.9678   25.198   8.2966   27.477   10.458 -2.278679 13.34920 
1 1 1    5   13   70 o   30.341   6.0729   11.717   3.9484   13.828   4.6317   6.1048   7.5527   35.242   6.8145   25.440   10.054 9.801933 12.14579 
1 1 1    5   13   71 o   72.048   3.2751   53.501   4.0958   53.048   4.7358   54.846   8.1587   72.126   3.2830   71.971   5.6681 0.1550446 6.550210 
1 1 1    5   13   72 o   36.185   6.8213   17.054   5.0091   18.547   6.2366   14.340   8.4079   39.556   8.1619   32.815   10.932 6.741032 13.64251 
1 1 1    5   13   73 o   56.691   5.3228   38.896   5.2665   44.694   6.5985   28.720   8.7416   64.930   5.0812   48.452   9.3548 16.47861 10.64567 
1 1 1    5   13   74 o   50.562   5.7020   25.915   5.2556   18.951   6.2060   43.575   9.8827   39.942   8.0512   61.183   8.0763 -21.24127 11.40392 
1 1 1    5   13   75 o   35.770   12.218   18.838   10.503   18.838   10.503  ?   ?    35.770   12.218  ?   ?       ?      ? 
1 1 1    5   14    0 o  154.302   3.0133  239.170   9.2813  233.754   13.139  244.564   13.112  152.546   4.3142  156.058   4.2079 0.000000 0.000000 
1 1 1    5   14    1 o  129.008   2.0844  166.767   5.3774  163.635   7.5912  169.922   7.6185  127.791   2.9702  130.226   2.9251 -2.435669 4.168722 
1 1 1    5   14    2 o   65.005   3.0237   42.434   3.9310   42.468   5.5418   42.399   5.5771   65.032   4.2608   64.977   4.2916 0.5520630E-01 6.047455 
1 1 1    5   14    3 o  149.947   2.1082  225.286   6.3222  227.194   8.9830  223.413   8.8996  150.576   2.9829  149.318   2.9801 1.258118 4.216449 
1 1 1    5   14    4 o  143.076   2.0865  205.100   5.9703  203.553   8.3874  206.688   8.5002  142.531   2.9423  143.622   2.9592 -1.091583 4.173021 
1 1 1    5   14    5 f   49.013   4.3334   25.127   3.8562   14.792   5.3077   36.681   5.6119   37.610   7.3173   60.416   4.6444 -22.80571 8.666821 
1 1 1    5   14    6 f  203.102   2.4578  413.649   9.9834  414.585   14.154  412.722   14.084  203.330   3.4806  202.874   3.4710 0.4556732 4.915519 
1 1 1    5   14    7 o   73.579   2.7749   54.278   4.0614   62.245   5.8680   46.953   5.6270   78.769   3.7248   68.388   4.1140 10.38090 5.549757 
1 1 1    5   14    8 o  132.511   2.1202  175.821   5.6167  181.717   8.0755  170.297   7.8172  134.661   2.9985  130.361   2.9983 4.299850 4.240334 
1 1 1    5   14    9 o  127.410   2.9869  162.674   7.6113  162.674   7.6113  ?   ?   127.410   2.9869  ?   ?       ?      ? 
1 1 1    5   14   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    5   14   11 o  143.188   2.1463  205.415   6.1444  213.154   8.7703  197.956   8.6109  145.838   3.0069  140.537   3.0636 5.301270 4.292632 
1 1 1    5   14   12 o   47.300   3.4169   26.507   1.5789   27.211   1.6445   18.217   5.6455   52.148   1.5768   42.451   6.6494 9.696945 6.833832 
1 1 1    5   14   13 o   62.912   2.4236   38.192   1.8968   37.789   2.0040   41.651   5.8766   61.453   1.6305   64.371   4.5647 -2.918129 4.847137 
1 1 1    5   14   14 o  180.493   1.9704  330.332   6.6426  337.718   8.1106  315.284   11.576  183.659   2.2081  177.326   3.2642 6.332886 3.940849 
1 1 1    5   14   15 o  134.244   1.6925  181.915   3.4813  182.728   3.8459  178.226   8.1910  135.143   1.4229  133.344   3.0714 1.798325 3.384957 
1 1 1    5   14   16 o   34.982   3.5172   6.8660   1.3342   6.1072   1.3702   20.711   5.8530   24.689   2.7750   45.275   6.4638 -20.58564 7.034318 
1 1 1    5   14   17 o  184.129   1.9077  343.764   5.8687  347.220   6.6850  332.149   12.256  186.264   1.7945  181.994   3.3670 4.269669 3.815352 
1 1 1    5   14   18 f   80.368   2.1591   67.384   2.0489   68.046   2.1611   61.512   6.4405   82.472   1.3102   78.265   4.1146 4.207413 4.318140 
1 1 1    5   14   19 o  112.141   1.8179  126.932   3.1116  127.467   3.4337  124.475   7.3587  112.868   1.5211  111.415   3.3024 1.453331 3.635872 
1 1 1    5   14   20 o  124.017   1.7687  155.104   3.2688  155.635   3.5839  152.473   7.9722  124.721   1.4368  123.313   3.2325 1.407318 3.537416 
1 1 1    5   14   21 o   50.508   3.0581   25.296   1.8636   25.210   1.9645   26.069   5.8910   50.184   1.9573   50.832   5.7946 -0.6477051 6.116239 
1 1 1    5   14   22 o   41.061   4.1121   18.653   1.8997   19.003   2.0074   15.653   5.8788   43.561   2.3041   38.562   7.8949 4.999901 8.224218 
1 1 1    5   14   23 o  160.148   1.8076  257.487   4.7243  257.902   5.3213  255.942   10.266  160.534   1.6574  159.761   3.2129 0.7730713 3.615228 
1 1 1    5   14   24 o  166.544   1.8526  279.486   5.0749  280.720   5.7368  275.044   10.882  167.482   1.7127  165.606   3.2857 1.875565 3.705236 
1 1 1    5   14   25 o   96.505   1.8936   88.530   2.6574   86.468   2.8783  100.431   6.9162   92.958   1.5482  100.053   3.4563 -7.094635 3.787164 
1 1 1    5   14   26 o  196.312   2.0028  387.122   6.6276  387.863   7.5621  384.669   13.763  196.839   1.9209  195.786   3.5149 1.052979 4.005515 
1 1 1    5   14   27 o  205.995   2.0599  424.273   7.1666  423.277   8.1753  427.580   14.894  205.614   1.9880  206.375   3.6084 -0.7603455 4.119807 
1 1 1    5   14   28 o  119.289   1.7723  140.403   3.3636  139.014   3.7449  146.200   7.6505  117.857   1.5888  120.721   3.1687 -2.863922 3.544656 
1 1 1    5   14   29 o   81.467   2.1873   64.917   3.0748   63.361   3.5243   69.879   6.2919   79.535   2.2156   83.399   3.7722 -3.863647 4.374691 
1 1 1    5   14   30 o  139.391   1.7631  193.666   4.0300  192.894   4.5410  196.531   8.7444  138.824   1.6355  139.959   3.1239 -1.135651 3.526149 
1 1 1    5   14   31 f   32.305   4.7899   10.203   2.5439   9.7607   2.8513   11.929   5.6323   31.129   4.5798   33.482   8.4142 -2.352758 9.579880 
1 1 1    5   14   32 o  238.033   2.2876  571.238   9.4158  573.760   10.878  563.707   18.801  239.311   2.2728  236.755   3.9706 2.555710 4.575124 
1 1 1    5   14   33 o  121.320   1.7845  149.305   3.6498  150.866   4.1737  144.232   7.5241  122.762   1.6999  119.877   3.1383 2.884392 3.569100 
1 1 1    5   14   34 o   37.094   4.1666   13.277   2.5101   12.589   2.8251   15.855   5.4700   35.372   3.9935   38.816   7.3140 -3.444584 8.333177 
1 1 1    5   14   35 o   62.572   2.5507   39.694   2.6591   39.969   3.0237   38.753   5.5855   63.148   2.3942   61.997   4.5046 1.150894 5.101350 
1 1 1    5   14   36 o   18.186   5.1165   0.1464   2.5512  -1.4161   2.9260   5.1004   5.2102   12.444   5.5999   23.928   8.5648 -11.48420 10.23304 
1 1 1    5   14   37 o   98.578   1.8456   98.473   3.1380   99.462   3.6260   95.522   6.2629   99.654   1.8193   97.503   3.2117 2.151680 3.691157 
1 1 1    5   14   38 o   71.813   2.2259   52.983   2.7512   54.163   3.1865   49.528   5.4529   73.511   2.1674   70.116   3.8885 3.394295 4.451704 
1 1 1    5   14   39 o  107.051   1.7682  112.805   3.2958  110.654   3.7991  119.349   6.6264  105.106   1.8073  108.995   3.0397 -3.888695 3.536423 
1 1 1    5   14   40 o  129.518   1.7266  167.087   3.9439  165.791   4.5899  170.745   7.7101  128.656   1.7838  130.380   2.9568 -1.724167 3.453184 
1 1 1    5   14   41 o   76.286   2.0710   57.641   2.8693   56.523   3.3918   60.458   5.3810   75.075   2.2589   77.496   3.4718 -2.420578 4.141986 
1 1 1    5   14   42 o  106.982   1.7643  115.402   3.3441  115.996   3.9148  113.796   6.4324  107.591   1.8193  106.374   3.0235 1.217445 3.528636 
1 1 1    5   14   43 o  108.067   1.7762  115.007   3.3759  112.615   3.9109  121.999   6.6868  106.005   1.8447  110.129   3.0359 -4.123993 3.552388 
1 1 1    5   14   44 o  122.102   1.7506  146.450   3.7325  143.174   4.3058  156.354   7.4862  119.529   1.8012  124.675   3.0023 -5.146332 3.501128 
1 1 1    5   14   45 o   89.110   1.9332   76.928   3.0855   73.552   3.5949   86.374   6.0128   85.629   2.0991   92.592   3.2469 -6.963310 3.866375 
1 1 1    5   14   46 o   34.069   4.4070   11.980   2.6739   11.707   3.1717   12.652   4.9717   33.927   4.6743   34.211   7.4724 -0.2840347 8.813932 
1 1 1    5   14   47 o  106.362   1.8055  112.540   3.4193  111.117   3.9973  116.421   6.6018  105.252   1.8989  107.471   3.0714 -2.219246 3.611027 
1 1 1    5   14   48 o   38.079   4.0449   14.876   2.6744   14.560   3.1346   15.721   5.1268   37.866   4.1391   38.291   6.9507 -0.4256020 8.089767 
1 1 1    5   14   49 o   27.383   5.1962   8.3931   2.7561   8.9739   3.2404   6.8736   5.2408   29.014   5.7893   25.752   8.6306 3.261515 10.39241 
1 1 1    5   14   50 o  107.132   1.8862  116.913   3.5401  118.326   4.1267  112.978   6.8886  108.569   1.9005  105.696   3.2587 2.873489 3.772389 
1 1 1    5   14   51 o   55.776   2.9804   31.330   2.9422   30.880   3.4288   32.588   5.7295   55.274   3.1017   56.279   5.0903 -1.004929 5.960793 
1 1 1    5   14   52 o   61.317   2.7680   36.597   2.9384   35.032   3.3623   41.656   6.0456   58.912   2.8536   63.721   4.7438 -4.808228 5.535968 
1 1 1    5   14   53 o   92.016   2.1361   86.149   3.3234   86.629   3.8027   84.598   6.8382   92.837   2.0481   91.195   3.7492 1.641174 4.272138 
1 1 1    5   14   54 o   40.262   4.6881   17.602   3.0042   17.774   3.4069   17.000   6.3695   41.705   4.0846   38.820   8.4397 2.884941 9.376195 
1 1 1    5   14   55 o   33.342   5.3770   13.320   3.0716   14.346   3.4672   9.5741   6.6218   37.358   4.6405   29.326   9.7013 8.032774 10.75401 
1 1 1    5   14   56 o   22.291   6.0165   4.0822   3.2471   3.8299   3.6762   4.9775   6.9255   20.073   7.1934   24.509   9.6460 -4.435947 12.03293 
1 1 1    5   14   57 o   44.444   4.4057   18.972   3.3429   17.367   3.7755   24.793   7.1919   41.041   4.5997   47.847   7.5155 -6.806126 8.811330 
1 1 1    5   14   58 o   28.110   6.1520   8.9318   3.4666   9.3308   3.8990   7.4262   7.5742   29.037   6.8221   27.184   10.239 1.853628 12.30391 
1 1 1    5   14   59 o   41.074   5.5780   17.649   3.6311   16.990   4.0489   20.355   8.2078   40.526   4.9954   41.622   9.9752 -1.095093 11.15610 
1 1 1    5   14   60 o   22.900   6.5736   3.2895   4.1621   2.5443   4.7980   5.5553   8.3663   19.725   7.9348   26.076   10.483 -6.351368 13.14727 
1 1 1    5   14   61 o   38.504   6.0427   15.642   3.8228   14.852   4.2656   18.862   8.6165   37.625   5.6685   39.383   10.674 -1.758022 12.08536 
1 1 1    5   14   62 o   47.198   5.2591   24.498   3.9564   24.468   4.4918   24.602   8.3561   48.622   4.6191   45.775   9.4497 2.846745 10.51824 
1 1 1    5   14   63 o   31.772   6.4311   11.776   3.8853   11.944   4.3951   11.175   8.3113   32.736   6.9257   30.808   10.838 1.927767 12.86227 
1 1 1    5   14   64 o   58.590   4.2559   35.477   4.5361   34.340   5.3671   38.320   8.4868   57.621   4.6572   59.560   7.1246 -1.938900 8.511784 
1 1 1    5   14   65 o   62.402   4.0594   42.148   4.0949   42.954   4.6344   39.276   8.7442   64.828   3.5744   59.977   7.2897 4.851059 8.118879 
1 1 1    5   14   66 o   58.178   4.0251   34.321   4.0185   32.990   4.5913   38.677   8.3076   56.632   4.0536   59.724   6.9551 -3.091827 8.050144 
1 1 1    5   14   67 o   47.430   4.9946   24.424   3.9812   24.054   4.6090   25.511   7.9012   48.039   4.7971   46.821   8.7620 1.217907 9.989264 
1 1 1    5   14   68 o   51.252   4.1490   27.280   3.8587   26.408   4.5591   29.483   7.2451   50.457   4.5178   52.046   6.9603 -1.588661 8.297978 
1 1 1    5   14   69 o   28.916   6.8436   10.442   4.6765   11.475   5.9649   8.7950   7.5338   30.518   9.0964   27.314   10.227 3.204067 13.68718 
1 1 1    5   14   70 o   21.584   6.3851   2.7547   4.8749   5.9536   6.1601  -2.6058   7.9742   23.844   9.1604   19.324   8.8976 4.519779 12.77029 
1 1 1    5   14   71 o   29.253   6.3695   10.961   4.9545   16.759   6.1750   0.4827   8.3012   37.232   8.4795   21.273   9.5069 15.95916 12.73901 
1 1 1    5   14   72 o   18.385   6.0911  -3.9557   5.5688  -1.8437   6.9357  -7.7874   9.3422   18.334   8.3813   18.437   8.8409 -0.1021252 12.18228 
1 1 1    5   15    0 o  194.755   3.4217  381.363   13.299  386.832   18.531  375.555   19.098  196.220   4.7280  193.290   4.9474 -0.000000 0.000000 
1 1 1    5   15    1 o   95.829   2.3080   91.994   4.4210   88.897   6.1334   95.342   6.3782   94.153   3.2572   97.505   3.2707 -3.351990 4.615928 
1 1 1    5   15    2 f   89.547   2.3803   80.428   4.2622   80.430   5.9707   80.427   6.0862   89.551   3.3337   89.544   3.3984 0.6835938E-02 4.760555 
1 1 1    5   15    3 o   67.098   2.9557   45.245   3.9651   44.168   5.6277   46.307   5.5876   66.301   4.2441   67.896   4.1148 -1.595512 5.911349 
1 1 1    5   15    4 o  152.826   2.1616  234.138   6.6069  234.400   9.3634  233.878   9.3238  152.910   3.0617  152.741   3.0521 0.1692505 4.323180 
1 1 1    5   15    5 o  115.687   2.1646  134.062   5.0063  130.182   6.9617  138.218   7.2046  113.955   3.0546  117.419   3.0679 -3.463463 4.329266 
1 1 1    5   15    6 o   99.969   2.2745  100.195   4.5471   98.912   6.3700  101.529   6.4927   99.317   3.2069  100.621   3.2263 -1.303909 4.548996 
1 1 1    5   15    7 o   47.973   4.0512   23.241   3.8812   24.662   5.4832   21.815   5.4944   49.457   5.5434   46.489   5.9094 2.968742 8.102452 
1 1 1    5   15    8 o   88.317   2.4593   78.323   4.3377   83.137   6.1355   73.513   6.1334   91.041   3.3696   85.592   3.5829 5.448349 4.918503 
1 1 1    5   15    9 o   99.244   2.3018   98.808   4.5661   99.944   6.3724   97.608   6.5461   99.836   3.1915   98.651   3.3178 1.184433 4.603583 
1 1 1    5   15   10 o  174.157   2.2725  304.065   7.9135  300.762   11.048  307.546   11.341  173.189   3.1895  175.124   3.2379 -1.935028 4.545015 
1 1 1    5   15   11 o   75.862   2.7270   57.373   4.1208   51.016   5.5862   64.963   6.1036   71.279   3.9185   80.445   3.7936 -9.165672 5.454027 
1 1 1    5   15   12 o   78.239   2.7236   61.414   4.2555   60.721   5.8463   62.195   6.2061   77.777   3.7584   78.700   3.9429 -0.9235382 5.447151 
1 1 1    5   15   13 o  199.363   2.4599  398.755   9.8081  400.719   13.868  396.790   13.874  199.856   3.4694  198.870   3.4882 0.9858093 4.919786 
1 1 1    5   15   14 o   31.674   8.2429   10.599   5.2713   10.599   5.2713  ?   ?    31.674   8.2429  ?   ?       ?      ? 
1 1 1    5   15   15 o  138.839   1.8101  194.520   4.4824  196.250   5.2725  190.009   8.5131  140.019   1.8828  137.659   3.0921 2.360489 3.620223 
1 1 1    5   15   16 o   76.692   2.1467   58.578   2.3846   58.400   2.5929   59.552   6.0730   76.388   1.6972   76.996   3.9437 -0.6076508 4.293389 
1 1 1    5   15   17 o   57.124   2.6407   32.893   1.3694   32.908   1.4086   32.629   5.8450   57.352   1.2280   56.895   5.1366 0.4573860 5.281367 
1 1 1    5   15   18 o   98.480   1.8503   97.128   2.5096   97.104   2.7023   97.276   6.7675   98.512   1.3716   98.447   3.4372 0.6548309E-01 3.700697 
1 1 1    5   15   19 o  127.313   1.7303  163.869   3.2870  164.618   3.6061  160.192   7.9919  128.263   1.4058  126.364   3.1623 1.898933 3.460639 
1 1 1    5   15   20 o  162.254   1.8008  265.461   4.7585  266.659   5.3598  261.000   10.340  163.225   1.6419  161.283   3.2056 1.941940 3.601627 
1 1 1    5   15   21 f   74.122   2.1487   50.945   2.0063   49.830   2.1182   60.670   6.2560   70.564   1.5009   77.681   4.0268 -7.116646 4.297388 
1 1 1    5   15   22 o  176.668   1.8703  314.038   5.4737  314.971   6.2027  310.754   11.637  177.382   1.7484  175.954   3.3069 1.427902 3.740630 
1 1 1    5   15   23 o  110.881   1.7562  121.380   2.8788  120.507   3.1419  125.948   7.1860  109.736   1.4316  112.025   3.2073 -2.288986 3.512302 
1 1 1    5   15   24 o   28.662   4.7649   8.8644   1.9263   9.0589   2.0531   7.4343   5.5678   30.035   3.4179   27.288   8.8958 2.747002 9.529782 
1 1 1    5   15   25 o  177.929   1.8671  320.371   5.6142  323.011   6.4233  311.829   11.555  179.620   1.7880  176.239   3.2783 3.380829 3.734228 
1 1 1    5   15   26 o  112.724   1.7532  129.486   3.0931  130.811   3.4435  123.955   7.0374  114.323   1.5060  111.125   3.1665 3.198830 3.506363 
1 1 1    5   15   27 o   81.911   2.0464   68.171   2.4775   68.596   2.7130   66.040   6.0789   82.779   1.6387   81.043   3.7504 1.736359 4.092793 
1 1 1    5   15   28 o  109.523   1.7534  119.855   3.0564  119.596   3.4098  120.913   6.8937  109.306   1.5597  109.741   3.1409 -0.4348907 3.506872 
1 1 1    5   15   29 o   87.111   1.9327   75.269   2.6427   74.749   2.9322   77.517   6.1001   86.405   1.6968   87.817   3.4731 -1.412918 3.865456 
1 1 1    5   15   30 o   54.408   2.8432   30.964   2.3987   31.681   2.6733   28.002   5.4342   56.214   2.3778   52.601   5.1655 3.612865 5.686462 
1 1 1    5   15   31 o   23.369   5.1069   5.3097   2.2291   5.2648   2.4662   5.5099   5.2099   22.344   5.5394   24.394   8.5812 -2.050594 10.21382 
1 1 1    5   15   32 o   17.031   4.9769   1.1545   2.2542   1.1467   2.5011   1.1885   5.2039   14.512   5.7696   19.551   8.1110 -5.039799 9.953761 
1 1 1    5   15   33 o   68.087   2.2195   45.300   2.4910   44.350   2.8014   48.886   5.4438   66.522   2.1057   69.653   3.9078 -3.130806 4.439028 
1 1 1    5   15   34 o  125.368   1.6986  156.301   3.5973  155.159   4.0992  160.128   7.5033  124.477   1.6466  126.259   2.9714 -1.781509 3.397110 
1 1 1    5   15   35 o  112.923   1.7370  124.471   3.2801  121.733   3.7089  134.298   7.0274  110.248   1.6820  115.597   3.0396 -5.349083 3.473971 
1 1 1    5   15   36 o   93.747   1.8369   89.155   2.9368   90.011   3.3752   86.487   5.9586   94.784   1.7805   92.710   3.2136 2.073593 3.673824 
1 1 1    5   15   37 o   67.043   2.2424   45.688   2.5775   46.126   2.9701   44.351   5.1875   67.813   2.1899   66.274   3.9137 1.538956 4.484752 
1 1 1    5   15   38 o   83.848   1.9380   69.425   2.7986   68.277   3.2106   73.055   5.7106   82.530   1.9451   85.166   3.3526 -2.635902 3.876029 
1 1 1    5   15   39 o   42.412   3.4945   19.512   2.4540   20.649   2.8268   16.032   4.9439   45.295   3.1204   39.529   6.2536 5.766148 6.988908 
1 1 1    5   15   40 o   56.199   2.5962   30.627   2.5609   29.340   2.9506   34.559   5.1561   54.021   2.7310   58.378   4.4162 -4.356625 5.192391 
1 1 1    5   15   41 o   51.697   2.7760   25.301   2.5690   23.349   2.9742   31.038   5.0981   48.141   3.0890   55.253   4.6134 -7.111996 5.552059 
1 1 1    5   15   42 o   20.341   5.0339   1.5518   2.5248  -0.8344   2.9396   8.2638   4.9301   12.975   5.7387   27.708   8.2721 -14.73305 10.06784 
1 1 1    5   15   43 o   16.724   4.9141   1.1013   2.4772   1.3127   2.8951   0.5235   4.7867   15.454   6.1857   17.994   7.6375 -2.540172 9.828273 
1 1 1    5   15   44 o   46.349   3.0746   20.962   2.6025   19.735   3.0648   24.131   4.9275   44.170   3.4693   48.527   5.0771 -4.356773 6.149218 
1 1 1    5   15   45 o   34.237   4.2661   12.202   2.6156   11.950   3.1239   12.793   4.7839   34.201   4.5670   34.273   7.2070 -0.7190323E-01 8.532212 
1 1 1    5   15   46 o   84.694   1.9901   72.048   2.9772   71.703   3.4716   73.008   5.7885   84.482   2.0547   84.906   3.4088 -0.4236069 3.980138 
1 1 1    5   15   47 o   63.866   2.4425   39.708   2.8027   37.764   3.2697   45.094   5.4418   61.206   2.6711   66.526   4.0900 -5.319695 4.884973 
1 1 1    5   15   48 f   50.591   3.0504   24.216   2.8119   21.760   3.2826   30.983   5.4497   46.308   3.5443   54.875   4.9656 -8.566952 6.100768 
1 1 1    5   15   49 o   40.813   4.1538   17.864   2.8631   18.183   3.3447   16.991   5.5383   42.227   3.9604   39.398   7.3028 2.828991 8.307532 
1 1 1    5   15   50 o   18.527   5.2763   2.2194   2.8984   3.3114   3.3505  -1.0273   5.7772   18.961   6.8602   18.093   8.0184 0.8673058 10.55254 
1 1 1    5   15   51 o   18.049   5.1190   1.8236   2.9543   3.9208   3.4062  -4.5456   5.9359   19.973   6.9469   16.125   7.5205 3.847799 10.23806 
1 1 1    5   15   52 o   61.304   3.1134   39.448   3.2028   40.247   3.6708   36.901   6.5544   63.078   2.9098   59.530   5.5051 3.547714 6.226782 
1 1 1    5   15   53 o   21.718   5.9004   3.0212   3.1443   1.7915   3.5811   7.1600   6.5698   17.097   6.8646   26.338   9.5987 -9.240963 11.80073 
1 1 1    5   15   54 o   17.097   5.4015  -0.5977   3.1584  -0.5783   3.5661  -0.6681   6.8020   14.469   6.3690   19.724   8.7260 -5.255184 10.80309 
1 1 1    5   15   55 o   37.824   5.4401   16.208   3.3764   16.616   3.8285   14.780   7.1625   40.134   4.7696   35.514   9.7790 4.620129 10.88020 
1 1 1    5   15   56 o   29.960   5.9940   10.653   3.4680   11.463   3.9044   7.6235   7.5488   32.503   6.2283   27.418   10.243 5.085335 11.98793 
1 1 1    5   15   57 o   76.399   3.1399   62.359   3.8443   64.049   4.3400   56.206   8.2834   79.583   2.7268   73.214   5.6570 6.368233 6.279837 
1 1 1    5   15   58 o   83.908   2.9144   70.573   3.9953   69.318   4.4872   75.377   8.7767   82.776   2.7105   85.040   5.1604 -2.264153 5.828894 
1 1 1    5   15   59 o   59.877   4.2173   40.872   4.0124   43.234   4.5691   32.914   8.3878   65.070   3.5109   54.685   7.6691 10.38447 8.434600 
1 1 1    5   15   60 o   43.012   5.6024   19.467   4.1257   18.237   4.7507   23.244   8.3215   41.638   5.7048   44.387   9.6437 -2.749134 11.20475 
1 1 1    5   15   61 o   36.877   6.2570   16.295   4.2221   17.152   4.8782   13.735   8.4295   40.211   6.0657   33.542   10.946 6.669441 12.51401 
1 1 1    5   15   62 o   31.482   6.4672   11.870   4.1088   12.413   4.8013   10.386   7.9423   33.115   7.4327   29.849   10.586 3.265240 12.93441 
1 1 1    5   15   63 o   71.801   3.2913   53.658   4.1427   53.810   4.8287   53.233   8.0635   72.646   3.3234   70.956   5.6821 1.690628 6.582648 
1 1 1    5   15   64 o   23.824   6.2444   3.7591   3.7338   1.0994   4.3704   10.947   7.1847   17.408   7.3386   30.240   10.105 -12.83181 12.48883 
1 1 1    5   15   65 f   36.317   5.9781   15.202   4.1053   14.647   5.0745   16.254   6.9842   35.988   7.3047   36.645   9.4655 -0.6569672 11.95629 
1 1 1    5   15   66 o   31.718   6.8460   11.908   4.7620   8.1480   6.0498   18.030   7.7206   26.145   9.2420   37.290   10.102 -11.14469 13.69195 
1 1 1    5   15   67 o   27.931   6.5036   9.4795   4.8499   14.359   6.1406   1.3873   7.9075   34.258   8.8879   21.603   9.4969 12.65463 13.00711 
1 1 1    5   15   68 o   64.791   4.0908   44.445   5.1135   41.588   6.3621   49.660   8.5948   62.486   5.0908   67.096   6.4048 -4.610348 8.181528 
1 1 1    5   15   69 o   34.366   7.5183   15.538   5.6589   12.839   7.4003   19.338   8.7816   31.191   10.256   37.542   10.996 -6.350473 15.03668 
1 1 1    5   16    0 o   47.476   6.6484   25.064   5.2331   24.216   9.0485   25.491   6.4147   44.964   11.666   49.988   6.3796 0.000000 0.000000 
1 1 1    5   16    1 o   58.386   3.2379   34.414   3.7547   39.573   5.3640   29.458   5.2574   62.713   4.2766   54.059   4.8627 8.654293 6.475729 
1 1 1    5   16    2 o   83.902   2.4165   70.672   4.0546   71.952   5.7529   69.408   5.7154   84.658   3.3977   83.145   3.4370 1.513702 4.832960 
1 1 1    5   16    3 o  102.178   2.1792  104.528   4.4479  111.850   6.4444   97.867   6.1468  105.592   3.0516   98.765   3.1118 6.826805 4.358403 
1 1 1    5   16    4 o  119.298   2.1070  142.674   5.0257  138.403   7.0192  147.167   7.1989  117.466   2.9878  121.130   2.9716 -3.664116 4.213915 
1 1 1    5   16    5 f  206.154   2.4903  426.725   10.266  422.456   14.369  431.176   14.673  205.106   3.5028  207.202   3.5408 -2.096436 4.980629 
1 1 1    5   16    6 f  204.600   2.4798  420.231   10.144  414.690   14.126  426.130   14.575  203.216   3.4757  205.984   3.5379 -2.768723 4.959565 
1 1 1    5   16    7 o   64.598   2.9842   41.767   3.8378   36.513   5.2408   47.843   5.6356   60.228   4.3509   68.969   4.0856 -8.741261 5.968399 
1 1 1    5   16    8 o   74.681   2.6304   56.104   3.9225   57.335   5.4327   54.764   5.6694   75.549   3.5955   73.812   3.8404 1.736366 5.260790 
1 1 1    5   16    9 o  105.151   2.1486  110.745   4.5141  106.965   6.2155  114.965   6.5668  103.259   3.0097  107.044   3.0673 -3.784851 4.297298 
1 1 1    5   16   10 o   70.423   2.7746   49.645   3.8934   44.008   5.3305   56.091   5.7002   66.147   4.0293   74.700   3.8154 -8.553017 5.549124 
1 1 1    5   16   11 o   87.465   2.3728   76.738   4.1461   75.342   5.7090   78.296   6.0311   86.630   3.2951   88.299   3.4152 -1.669472 4.745608 
1 1 1    5   16   12 o   75.896   2.6277   57.948   3.9805   58.836   5.4820   56.958   5.7891   76.525   3.5818   75.267   3.8457 1.258156 5.255373 
1 1 1    5   16   13 o   60.870   3.1904   37.301   3.8761   36.863   5.3021   37.804   5.6809   60.500   4.3819   61.241   4.6381 -0.7414398 6.380700 
1 1 1    5   16   14 o  134.276   2.1040  180.766   5.6451  177.948   7.7926  183.879   8.1888  133.183   2.9255  135.369   3.0246 -2.186523 4.207973 
1 1 1    5   16   15 o   98.498   2.2735   97.552   4.4716  101.506   6.2409   93.380   6.4101  100.565   3.1029   96.430   3.3237 4.135468 4.546983 
1 1 1    5   16   16 o   63.544   3.0845   40.721   3.9084   41.281   5.3470   40.079   5.7273   64.033   4.1752   63.055   4.5415 0.9782829 6.169065 
1 1 1    5   16   17 o  114.639   1.7602  132.479   3.4269  133.142   3.9261  130.356   7.0230  115.321   1.7022  113.958   3.0814 1.362816 3.520313 
1 1 1    5   16   18 o  176.031   1.9347  314.802   6.3662  322.407   7.7835  299.433   11.065  179.384   2.1695  172.678   3.2039 6.706009 3.869305 
1 1 1    5   16   19 o  136.938   1.8941  191.011   5.0084  200.364   6.3968  176.195   8.0511  141.397   2.2620  132.479   3.0386 8.917480 3.788138 
1 1 1    5   16   20 f  105.766   1.7020  111.414   2.5200  111.121   2.7206  113.185   6.6874  105.376   1.2909  106.157   3.1498 -0.7815475 3.404029 
1 1 1    5   16   21 o   35.886   4.1751   13.338   1.5402   13.341   1.6029   13.307   5.5628   36.485   2.1966   35.288   8.0560 1.196800 8.350161 
1 1 1    5   16   22 o   46.304   3.1093   21.329   1.6633   21.260   1.7446   22.018   5.5132   46.070   1.8934   46.537   5.9234 -0.4676094 6.218662 
1 1 1    5   16   23 o  106.708   1.7462  115.444   2.7185  116.026   2.9668  112.396   6.7872  107.665   1.3778  105.751   3.2091 1.914581 3.492354 
1 1 1    5   16   24 o  119.532   1.6715  141.440   3.0557  140.440   3.3646  146.147   7.3005  118.448   1.4203  120.616   3.0263 -2.168266 3.343023 
1 1 1    5   16   25 o   78.436   1.9917   57.320   2.2960   55.372   2.4876   68.527   5.9659   74.360   1.6727   82.511   3.6152 -8.150970 3.983387 
1 1 1    5   16   26 o  165.925   1.7809  279.533   4.9986  282.534   5.7254  269.914   10.251  167.964   1.7043  163.886   3.1276 4.078461 3.561858 
1 1 1    5   16   27 o   69.257   2.1572   49.499   2.2388   50.191   2.4654   46.244   5.3467   70.789   1.7414   67.726   3.9473 3.063492 4.314344 
1 1 1    5   16   28 o   13.696   4.4600  -2.7344   2.0805  -3.3944   2.2898   0.3894   4.9817   9.0091   4.3339   18.382   7.7963 -9.373012 8.919917 
1 1 1    5   16   29 o   46.787   3.0766   23.186   2.1778   23.786   2.4130   20.548   5.0570   48.679   2.4785   44.894   5.6320 3.784912 6.153281 
1 1 1    5   16   30 o   92.543   1.8048   87.080   2.7023   87.859   3.0406   84.152   5.8956   93.655   1.6233   91.432   3.2240 2.222282 3.609615 
1 1 1    5   16   31 o   82.492   1.9262   70.432   2.5684   71.955   2.8988   64.871   5.5396   84.747   1.7102   80.237   3.4520 4.509727 3.852435 
1 1 1    5   16   32 o   34.314   4.3703   14.005   2.2590   15.159   2.5372   9.5909   4.9615   38.799   3.2697   29.829   8.1061 8.969973 8.740681 
1 1 1    5   16   33 o   27.832   4.6489   9.3541   2.2923   10.500   2.5789   5.0394   5.0035   32.226   4.0012   23.438   8.3928 8.788469 9.297774 
1 1 1    5   16   34 o   99.767   1.7580  100.014   2.9053  100.033   3.2904   99.948   6.1893   99.916   1.6466   99.618   3.1066 0.2981796 3.515941 
1 1 1    5   16   35 o   86.379   1.8708   74.826   2.6860   74.664   3.0444   75.395   5.7059   86.302   1.7638   86.457   3.2999 -0.1552277 3.741684 
1 1 1    5   16   36 o   57.057   2.5573   34.270   2.4123   35.428   2.7559   30.476   4.9890   59.386   2.3203   54.727   4.5580 4.658913 5.114632 
1 1 1    5   16   37 o   88.886   1.8279   77.911   2.7472   76.582   3.1249   82.433   5.7644   87.387   1.7879   90.384   3.1888 -2.997299 3.655843 
1 1 1    5   16   38 o   54.059   2.6117   29.766   2.3712   29.912   2.7052   29.284   4.9265   54.534   2.4803   53.584   4.5970 0.9498634 5.223452 
1 1 1    5   16   39 o   93.711   1.7916   89.297   2.8959   90.213   3.3472   86.572   5.7746   94.831   1.7648   92.591   3.1184 2.240608 3.583116 
1 1 1    5   16   40 o   68.309   2.1891   45.423   2.6088   43.726   2.9992   50.698   5.2884   65.943   2.2741   70.674   3.7414 -4.731155 4.378257 
1 1 1    5   16   41 o   62.776   2.3559   37.663   2.5548   35.638   2.9128   44.415   5.3186   59.500   2.4478   66.052   4.0261 -6.552635 4.711770 
1 1 1    5   16   42 o   47.922   3.0436   22.631   2.5759   21.749   2.9816   25.229   5.1148   46.363   3.2155   49.480   5.1685 -3.117279 6.087129 
1 1 1    5   16   43 o   65.057   2.3998   42.679   2.7099   42.453   3.1310   43.352   5.4102   64.933   2.4110   65.182   4.1501 -0.2485199 4.799586 
1 1 1    5   16   44 o   21.553   5.3781   4.4726   2.6446   4.5406   3.0534   4.2685   5.2907   20.778   6.5719   22.328   8.5149 -1.549814 10.75612 
1 1 1    5   16   45 o   85.090   2.0692   71.062   3.0771   68.882   3.5460   77.708   6.1913   82.746   2.1427   87.434   3.5406 -4.687996 4.138462 
1 1 1    5   16   46 o   81.864   2.1784   67.275   3.0752   66.725   3.5387   68.973   6.2154   81.436   2.1727   82.292   3.7764 -0.8560486 4.356830 
1 1 1    5   16   47 o   66.662   2.5795   43.804   3.0242   42.303   3.4955   48.271   6.0309   64.726   2.7002   68.597   4.3959 -3.871025 5.158946 
1 1 1    5   16   48 o   21.166   5.6534   3.7412   2.9204   3.4560   3.3525   4.6388   5.9473   19.130   6.8680   23.202   8.9820 -4.071552 11.30689 
1 1 1    5   16   49 o   31.582   5.3631   9.6833   2.9857   8.0351   3.4181   14.990   6.1332   27.026   6.4120   36.139   8.5986 -9.113104 10.72615 
1 1 1    5   16   50 o   20.755   5.7445   3.4373   3.1751   3.7984   3.6530   2.3219   6.4207   19.967   7.1691   21.543   8.9779 -1.576445 11.48904 
1 1 1    5   16   51 o   91.318   2.4247   85.477   3.7207   86.121   4.2496   83.362   7.7014   92.464   2.2979   90.173   4.2703 2.291527 4.849369 
1 1 1    5   16   52 o   27.601   6.2865   7.4317   3.4342   6.3416   3.8942   11.245   7.2840   24.063   7.3861   31.139   10.175 -7.075750 12.57305 
1 1 1    5   16   53 o   49.708   4.7807   27.324   3.6051   27.793   4.0443   25.510   7.9550   52.123   3.8796   47.293   8.7390 4.829750 9.561462 
1 1 1    5   16   54 o   80.344   3.0776   65.370   3.9539   64.599   4.4146   68.495   8.8891   79.881   2.7632   80.808   5.5002 -0.9261551 6.155272 
1 1 1    5   16   55 o   93.275   2.8189   88.189   4.2358   87.381   4.7435   91.370   9.4104   92.963   2.5513   93.588   5.0276 -0.6256180 5.637866 
1 1 1    5   16   56 o   54.515   4.4966   30.476   3.8687   29.756   4.2967   33.562   8.8920   53.873   3.9878   55.157   8.0607 -1.283550 8.993143 
1 1 1    5   16   57 o   53.961   4.9939   34.004   3.8909   35.475   4.3416   27.998   8.7701   58.905   3.6852   49.018   9.2831 9.886696 9.987809 
1 1 1    5   16   58 o   33.950   5.9323   15.089   3.7387   16.851   4.1845   8.1184   8.3234   40.109   5.2165   27.792   10.656 12.31664 11.86466 
1 1 1    5   16   59 o   25.581   6.5763   5.8290   3.7764   4.5544   4.2819   10.291   8.0118   21.417   7.7546   29.744   10.623 -8.327209 13.15256 
1 1 1    5   16   60 o   56.712   3.9294   30.984   3.8695   28.200   4.4020   40.448   8.1166   52.257   4.2119   61.167   6.6348 -8.910004 7.858772 
1 1 1    5   16   61 o   49.654   4.6252   25.020   4.3134   22.267   5.1639   31.373   7.8453   45.875   5.6283   53.433   7.3412 -7.558544 9.250483 
1 1 1    5   16   62 o   44.286   6.2715   20.587   5.2724   13.507   6.3720   35.961   9.3889   32.986   9.2739   55.586   8.4453 -22.60048 12.54304 
1 1 1    5   16   63 o   29.503   7.2672   10.973   5.1518   10.993   6.4169   10.937   8.6415   29.625   9.5431   29.381   10.963 0.2445812 14.53447 
1 1 1    5   16   64 o   27.285   6.8755   8.9131   5.1855   12.800   6.5438   2.3536   8.5014   31.883   9.5326   22.686   9.9105 9.197618 13.75099 
1 1 1    5   16   65 o   19.272   6.2226  -2.0710   5.2092  -4.5355   6.6430   1.8644   8.3946   16.519   7.7659   22.024   9.7250 -5.504604 12.44526 
1 1 1    5   16   66 o   20.943   10.155 -11.5976   13.313 -11.5976   13.313  ?   ?    20.943   10.155  ?   ?       ?      ? 
1 1 1    5   17    0 o  106.798   3.0117  115.560   6.2867  112.640   9.8360  117.578   8.1744  105.547   4.6793  108.049   3.7930 0.000000 0.000000 
1 1 1    5   17    1 o   55.720   3.1697   31.356   3.5313   31.910   4.9685   30.789   5.0200   56.226   4.4183   55.214   4.5459 1.011738 6.339335 
1 1 1    5   17    2 o   77.278   2.4414   60.078   3.7721   60.779   5.2838   59.350   5.3867   77.745   3.3982   76.811   3.5064 0.9333344 4.882895 
1 1 1    5   17    3 o   63.059   2.9241   40.435   3.6282   49.166   5.1656   31.933   5.0973   69.888   3.6956   56.231   4.5325 13.65739 5.848192 
1 1 1    5   17    4 f  185.503   2.3038  345.639   8.5436  354.641   12.301  337.249   11.875  187.830   3.2745  183.176   3.2415 4.654129 4.607559 
1 1 1    5   17    5 o   63.124   4.1191   0.0000   0.0000  ?   ?    40.177   5.2002  ?   ?    63.124   4.1191      ?      ? 
1 1 1    5   17    6 f  121.803   2.0366  148.846   4.9591  154.201   7.1278  143.822   6.9041  123.926   2.8758  119.681   2.8844 4.244560 4.073101 
1 1 1    5   17    7 o  164.701   2.1605  272.500   7.1161  271.367   9.9794  273.672   10.150  164.358   3.0359  165.045   3.0749 -0.6870728 4.321084 
1 1 1    5   17    8 o   61.289   4.2629   0.0000   0.0000  ?   ?    37.903   5.2254  ?   ?    61.289   4.2629      ?      ? 
1 1 1    5   17    9 o  175.978   2.2303  311.222   7.8495  311.673   11.079  310.767   11.123  176.108   3.1455  175.847   3.1627 0.2608490 4.460566 
1 1 1    5   17   10 o   58.641   4.4866   0.0000   0.0000  ?   ?    34.734   5.2619  ?   ?    58.641   4.4866      ?      ? 
1 1 1    5   17   11 o  123.252   2.0353  152.576   5.0135  153.507   6.9696  151.577   7.2172  123.652   2.8182  122.851   2.9374 0.8008957 4.070698 
1 1 1    5   17   12 o   47.862   3.7595   23.166   3.5910   22.275   4.8877   24.212   5.2934   46.877   5.2133   48.847   5.4183 -1.969620 7.519070 
1 1 1    5   17   13 o  143.075   2.0565  205.585   5.8816  205.771   8.1888  205.385   8.4531  143.152   2.8602  142.998   2.9557 0.1543274 4.112974 
1 1 1    5   17   14 o  112.678   2.0695  127.527   4.6595  127.704   6.4569  127.335   6.7307  112.770   2.8628  112.586   2.9891 0.1839676 4.138935 
1 1 1    5   17   15 o   78.723   2.4431   62.495   3.8330   64.195   5.2491   60.552   5.6102   79.896   3.2850   77.550   3.6171 2.346481 4.886190 
1 1 1    5   17   16 o   93.107   2.2113   86.806   4.1074   82.449   5.5733   91.985   6.0769   90.568   3.0769   95.646   3.1768 -5.078270 4.422538 
1 1 1    5   17   17 o   54.470   3.3308   29.926   3.6156   28.700   4.8742   31.426   5.3912   53.254   4.5764   55.686   4.8407 -2.431786 6.661519 
1 1 1    5   17   18 o  157.232   2.1270  248.421   6.6840  244.892   9.2554  252.267   9.6630  156.077   2.9650  158.386   3.0505 -2.308258 4.253997 
1 1 1    5   17   19 o   78.956   1.5677   62.436   2.4755   62.436   2.4755  ?   ?    78.956   1.5677  ?   ?       ?      ? 
1 1 1    5   17   20 o   93.055   1.9090   86.124   3.1953   85.025   3.7587   88.989   6.0678   92.087   2.0408   94.022   3.2268 -1.935570 3.817994 
1 1 1    5   17   21 o   97.014   1.8791   93.696   3.3306   92.485   3.9596   96.626   6.1584   96.039   2.0614   97.989   3.1424 -1.950493 3.758220 
1 1 1    5   17   22 o   33.056   4.0530   10.081   1.4199   9.8491   1.4748   13.029   5.2571   31.328   2.3538   34.783   7.7568 -3.455879 8.106051 
1 1 1    5   17   23 o   41.032   3.6559   18.609   1.5998   18.889   1.6798   15.871   5.2493   43.408   1.9348   38.656   7.0512 4.751942 7.311804 
1 1 1    5   17   24 o  110.976   1.6663  125.350   2.7945  126.283   3.0785  120.983   6.6616  112.304   1.3706  109.647   3.0377 2.656136 3.332616 
1 1 1    5   17   25 o   77.401   1.9696   60.590   2.1172   60.727   2.2852   59.760   5.6251   77.867   1.4674   76.936   3.6557 0.9315796 3.939211 
1 1 1    5   17   26 o   55.310   2.5155   30.280   1.9492   30.040   2.1026   31.747   5.1974   54.732   1.9208   55.887   4.6499 -1.154716 5.031046 
1 1 1    5   17   27 o   54.167   2.4700   27.016   1.9895   25.836   2.1579   33.701   5.1363   50.737   2.1265   57.596   4.4589 -6.858868 4.940029 
1 1 1    5   17   28 o   92.582   1.7518   83.927   2.5325   82.629   2.8000   89.763   5.9371   90.810   1.5417   94.353   3.1462 -3.542664 3.503635 
1 1 1    5   17   29 o   67.054   2.1585   45.609   2.2325   45.772   2.4714   44.883   5.2050   67.557   1.8291   66.552   3.9104 1.004494 4.317080 
1 1 1    5   17   30 o   36.639   3.5321   12.021   2.1113   10.933   2.3360   16.877   4.9337   32.876   3.5527   40.401   6.1060 -7.524616 7.064294 
1 1 1    5   17   31 o   26.700   4.7004   7.6153   2.1284   7.7564   2.3592   6.9980   4.9338   27.610   4.2723   25.790   8.3739 1.820131 9.400809 
1 1 1    5   17   32 o   43.740   3.2568   20.092   2.2254   20.450   2.4842   18.640   5.0079   45.048   2.7573   42.431   5.9012 2.616627 6.513612 
1 1 1    5   17   33 o   43.776   3.1092   17.385   2.2856   15.780   2.5564   23.780   5.1031   39.505   3.2356   48.048   5.3104 -8.543205 6.218498 
1 1 1    5   17   34 o   75.960   2.0230   57.678   2.5562   57.247   2.8951   59.205   5.4450   75.509   1.9170   76.412   3.5629 -0.9030609 4.045928 
1 1 1    5   17   35 o   29.900   4.5636   11.750   2.3652   13.708   2.6873   5.0188   4.9820   36.749   3.6564   23.052   8.3628 13.69707 9.127154 
1 1 1    5   17   36 o   91.553   1.8335   84.168   2.8187   83.914   3.2080   85.029   5.9038   91.442   1.7541   91.664   3.2203 -0.2217026 3.667074 
1 1 1    5   17   37 o   54.966   2.6459   30.069   2.4720   29.496   2.8189   31.978   5.1441   54.090   2.6057   55.842   4.6059 -1.751976 5.291868 
1 1 1    5   17   38 o   66.179   2.2961   42.871   2.5561   41.639   2.8947   47.234   5.4471   64.322   2.2501   68.037   4.0030 -3.715378 4.592104 
1 1 1    5   17   39 o   53.489   2.8586   29.043   2.5353   28.898   2.8716   29.555   5.3992   53.504   2.6836   53.475   5.0483 0.2888870E-01 5.717259 
1 1 1    5   17   40 o   34.983   4.4068   12.808   2.4795   12.606   2.7986   13.543   5.3468   35.145   3.9815   34.821   7.8630 0.3239632 8.813637 
1 1 1    5   17   41 o   78.703   2.1661   63.120   2.8321   63.460   3.2169   61.946   5.9716   79.448   2.0245   77.958   3.8300 1.490242 4.332193 
1 1 1    5   17   42 o   80.652   2.1894   65.848   2.9666   65.788   3.3799   66.050   6.1906   80.863   2.0899   80.442   3.8479 0.4212036 4.378805 
1 1 1    5   17   43 o   19.226   5.4616   1.9201   2.7330   1.2026   3.0888   4.5075   5.8656   15.493   6.3139   22.959   8.9135 -7.465447 10.92318 
1 1 1    5   17   44 o   19.242   5.4604   0.8778   2.7492  -0.5546   3.0924   6.2772   6.0039   13.473   5.9308   25.010   9.1700 -11.53696 10.92077 
1 1 1    5   17   45 o   14.162   4.7336  -3.6205   3.0984  -2.6899   3.5659  -6.4875   6.2591   12.706   5.8883   15.618   7.4132 -2.911522 9.467201 
1 1 1    5   17   46 o   25.901   5.7768   7.0828   2.9779   7.0054   3.3657   7.3622   6.3903   25.249   6.5939   26.553   9.4872 -1.304167 11.55363 
1 1 1    5   17   47 o   69.696   2.9929   51.531   3.3116   52.722   3.7219   47.008   7.2551   72.258   2.5754   67.134   5.4035 5.123802 5.985825 
1 1 1    5   17   48 o   23.826   6.1382   5.4327   3.3065   5.3526   3.7140   5.7387   7.2600   22.370   7.2655   25.281   9.8957 -2.910799 12.27646 
1 1 1    5   17   49 o   27.592   5.8242   9.3640   3.3988   10.771   3.8116   3.9041   7.5093   31.363   6.2983   23.821   9.7989 7.542181 11.64846 
1 1 1    5   17   50 o   76.124   2.8986   58.318   3.6777   57.280   4.1629   62.008   7.8499   75.193   2.7681   77.055   5.0937 -1.862000 5.797288 
1 1 1    5   17   51 o   22.672   6.4437   4.2109   4.1686   5.7939   4.5820  -3.3939   10.043   23.409   8.0654   21.936   10.052 1.472969 12.88739 
1 1 1    5   17   52 o   30.414   7.2045   9.3878   4.2584   8.5122   4.6906   13.493   10.156   27.415   8.0388   33.414   11.958 -5.999092 14.40905 
1 1 1    5   17   53 o   46.352   5.9630   21.414   4.2872   19.564   4.7252   30.028   10.196   43.128   5.4781   49.577   10.593 -6.448780 11.92595 
1 1 1    5   17   54 o   19.271   5.8053   1.5429   3.6335   2.2968   4.2007  -0.6969   7.2405   18.494   7.4308   20.049   8.9213 -1.554359 11.61065 
1 1 1    5   17   55 f   21.235   6.0641   1.7828   3.6054  -0.1966   4.1817   7.5171   7.1175   15.882   6.9443   26.588   9.9435 -10.70649 12.12828 
1 1 1    5   17   56 o   26.582   6.3255   6.7587   3.6288   4.9458   4.2261   11.848   7.0806   21.864   7.7248   31.300   10.019 -9.436348 12.65096 
1 1 1    5   17   57 o   71.668   4.0278   55.541   5.2810   57.347   6.3850   51.629   9.3955   74.446   4.2884   68.891   6.8192 5.554985 8.055518 
1 1 1    5   17   58 o   28.402   6.7519   10.375   4.7162   12.430   5.5979   5.3471   8.7549   31.944   8.5788   24.859   10.429 7.085098 13.50387 
1 1 1    5   17   59 o   27.895   7.1557   8.1155   4.8165   5.5635   5.7255   14.293   8.9084   23.177   8.8523   32.614   11.245 -9.437429 14.31135 
1 1 1    5   17   60 o   28.043   7.0947   9.6563   4.9139   10.135   5.9372   8.6148   8.7549   28.690   9.1733   27.395   10.825 1.294765 14.18932 
1 1 1    5   17   61 o   32.072   6.8835   13.896   4.9089   15.650   5.9670   10.223   8.6348   35.780   8.4610   28.363   10.860 7.416777 13.76701 
1 1 1    5   17   62 o   25.572   11.102   5.2736   10.537   5.2736   10.537  ?   ?    25.572   11.102  ?   ?       ?      ? 
1 1 1    5   18    0 o  119.346   2.8248  144.194   6.6793  148.807   9.0219  138.598   9.9361  121.542   3.7191  117.151   4.2529 -0.000000 0.000000 
1 1 1    5   18    1 o   38.714   4.2196   15.338   3.2659   14.784   4.5972   15.903   4.6404   37.995   6.0497   39.432   5.8841 -1.436535 8.439280 
1 1 1    5   18    2 o   61.829   2.7811   38.595   3.4247   34.030   4.7610   43.491   4.9300   58.014   4.1033   65.643   3.7552 -7.628883 5.562231 
1 1 1    5   18    3 o   59.437   2.8826   35.769   3.4206   37.916   4.8143   33.580   4.8609   61.264   3.9292   57.610   4.2188 3.653858 5.765103 
1 1 1    5   18    4 o  137.610   1.9997  190.210   5.5005  185.725   7.6226  195.081   7.9451  135.926   2.8039  139.295   2.8519 -3.369278 3.999440 
1 1 1    5   18    5 o   61.553   3.9768   0.0000   0.0000  ?   ?    38.290   4.8957  ?   ?    61.553   3.9768      ?      ? 
1 1 1    5   18    6 o   27.718   5.5408   8.2375   3.2137   8.8279   4.4714   7.6066   4.6220   28.642   7.6560   26.793   8.0116 1.849401 11.08151 
1 1 1    5   18    7 o   90.349   2.1275   82.153   3.8420   82.649   5.3507   81.626   5.5200   90.641   2.9516   90.057   3.0647 0.5841217 4.254930 
1 1 1    5   18    8 o  122.522   1.9696  150.948   4.8255  152.311   6.7807  149.549   6.8686  123.090   2.7544  121.954   2.8161 1.135826 3.939142 
1 1 1    5   18    9 o   63.173   2.7319   40.448   3.4360   41.768   4.6892   38.918   5.0490   64.325   3.6450   62.021   4.0704 2.304512 5.463898 
1 1 1    5   18   10 o   21.534   5.6366   3.8893   3.2573   4.9662   4.4583   2.6563   4.7706   22.802   7.9461   20.266   7.9965 2.535908 11.27317 
1 1 1    5   18   11 o   84.795   2.2025   72.444   3.7289   72.852   5.1351   71.989   5.4236   85.066   3.0183   84.524   3.2083 0.5420303 4.404923 
1 1 1    5   18   12 o   96.661   2.0888   93.918   4.0318   91.789   5.5231   96.347   5.8989   95.504   2.8916   97.819   3.0152 -2.315666 4.177654 
1 1 1    5   18   13 o  107.078   1.9929  115.178   4.2627  111.806   5.8544  118.984   6.2189  105.422   2.7766  108.734   2.8597 -3.311775 3.985900 
1 1 1    5   18   14 o   56.779   4.4758   0.0000   0.0000  ?   ?    32.754   5.0826  ?   ?    56.779   4.4758      ?      ? 
1 1 1    5   18   15 o   87.613   2.2020   77.372   3.8508   77.403   5.2839   77.337   5.6239   87.654   3.0141   87.573   3.2110 0.8089447E-01 4.403957 
1 1 1    5   18   16 o   82.088   2.2976   68.021   3.7627   68.560   5.1545   67.406   5.5052   82.464   3.1253   81.713   3.3686 0.7509842 4.595145 
1 1 1    5   18   17 o   88.900   2.2040   79.595   3.9140   77.820   5.3824   81.588   5.7019   87.861   3.0630   89.938   3.1699 -2.076195 4.408010 
1 1 1    5   18   18 o   46.804   3.7053   22.488   3.4548   23.114   4.7244   21.769   5.0651   47.562   4.9666   46.047   5.4999 1.514599 7.410521 
1 1 1    5   18   19 o   45.053   3.8549   20.721   3.4613   18.552   4.7098   23.267   5.1039   42.485   5.5429   47.620   5.3590 -5.135265 7.709899 
1 1 1    5   18   20 o   26.412   5.8231   7.4598   3.4033   7.7391   4.6367   7.1336   5.0111   26.788   8.0272   26.035   8.4379 0.7535229 11.64621 
1 1 1    5   18   21 o   18.137   4.4623   3.2906   1.6082   3.7132   1.6951  -0.5168   5.0880   18.713   4.5637   17.561   7.6695 1.152191 8.924559 
1 1 1    5   18   22 o   68.472   2.2044   48.286   2.2255   48.758   2.4388   45.937   5.4412   69.720   1.7490   67.225   4.0470 2.494965 4.408787 
1 1 1    5   18   23 o   35.136   3.9670   11.909   2.0615   11.372   2.2544   14.647   5.0931   33.525   3.3623   36.747   7.1862 -3.222023 7.933925 
1 1 1    5   18   24 o   75.426   1.9123   56.020   1.8359   55.635   1.9482   59.076   5.4872   74.520   1.3071   76.331   3.5944 -1.811035 3.824664 
1 1 1    5   18   25 o   28.039   4.3133   5.6232   1.6327   4.7409   1.7234   13.351   5.1003   21.215   4.2113   34.863   7.5287 -13.64730 8.626513 
1 1 1    5   18   26 o   96.584   1.7213   92.958   2.4502   92.507   2.6742   95.315   6.1144   96.076   1.3917   97.091   3.1488 -1.015205 3.442638 
1 1 1    5   18   27 o   66.685   2.1564   45.224   2.0767   45.355   2.2609   44.521   5.2529   67.238   1.6813   66.132   3.9715 1.105659 4.312709 
1 1 1    5   18   28 o   63.699   2.2644   40.667   2.0954   40.488   2.2802   41.638   5.3127   63.511   1.7951   63.888   4.1579 -0.3772240 4.528829 
1 1 1    5   18   29 o  100.932   1.7256   99.609   2.6985   97.922   2.9759  107.410   6.3999   98.821   1.5057  103.042   3.1055 -4.221695 3.451249 
1 1 1    5   18   30 o   29.184   4.6601   9.4820   2.0652   9.6913   2.2483   8.3514   5.2251   30.874   3.6411   27.493   8.5794 3.380636 9.320118 
1 1 1    5   18   31 o   43.445   3.2640   18.605   2.1541   18.188   2.3621   20.666   5.2502   42.432   2.7834   44.457   5.9048 -2.024757 6.527941 
1 1 1    5   18   32 o   71.475   2.1928   52.691   2.4250   53.272   2.6928   50.195   5.5775   72.825   1.8489   70.124   3.9769 2.700455 4.385659 
1 1 1    5   18   33 o   34.203   4.4106   12.694   2.2421   12.808   2.4739   12.169   5.3042   35.510   3.4834   32.896   8.1042 2.613819 8.821101 
1 1 1    5   18   34 f   22.093   5.3018   4.3098   2.3157   3.7937   2.5663   6.5718   5.3727   19.064   6.0244   25.121   8.7260 -6.057573 10.60360 
1 1 1    5   18   35 o   87.118   1.9928   77.215   2.7808   77.546   3.1156   75.917   6.1659   87.868   1.7729   86.368   3.5695 1.500130 3.985554 
1 1 1    5   18   36 o   88.896   1.9663   80.110   2.8511   80.253   3.2128   79.578   6.1852   89.373   1.7974   88.418   3.4977 0.9549255 3.932523 
1 1 1    5   18   37 o   25.843   5.1208   7.3046   2.4192   7.3848   2.7114   6.9914   5.3571   26.186   5.3619   25.500   8.7258 0.6857147 10.24157 
1 1 1    5   18   38 o   23.600   5.0989   6.3683   2.4711   7.0889   2.7720   3.5789   5.4539   25.595   5.5703   21.606   8.5421 3.988520 10.19785 
1 1 1    5   18   39 o   15.335   4.8846  -2.0560   2.5043  -2.9757   2.7948   1.6918   5.6414   10.626   5.0074   20.045   8.3884 -9.419155 9.769273 
1 1 1    5   18   40 o   20.508   5.3835   3.8466   2.5687   4.1697   2.8511   2.4533   5.9201   19.932   6.3552   21.084   8.6914 -1.152794 10.76706 
1 1 1    5   18   41 o   14.654   4.6985  -1.0515   2.6749   0.3686   2.9786  -6.9707   6.0811   14.236   6.0327   15.072   7.2048 -0.8358660 9.396973 
1 1 1    5   18   42 o   20.568   5.5706   3.6621   2.7955   3.9791   3.1094   2.3258   6.3844   19.720   6.6479   21.416   8.9405 -1.696039 11.14121 
1 1 1    5   18   43 o   98.275   2.1465   95.296   3.4395   93.394   3.8555  102.710   7.6122   96.337   2.0010  100.213   3.7981 -3.875648 4.292948 
1 1 1    5   18   44 o   47.789   3.9916   22.090   3.1271   20.714   3.4872   27.743   7.0656   44.945   3.8793   50.634   6.9772 -5.688286 7.983126 
1 1 1    5   18   45 o   22.879   6.2891   2.4548   3.3155   0.8725   3.6409   10.137   8.0227   16.032   6.7256   29.725   10.629 -13.69306 12.57825 
1 1 1    5   18   46 o   41.427   5.7246   18.898   3.6060   18.718   3.9829   19.719   8.4921   42.534   4.6821   40.320   10.448 2.213753 11.44920 
1 1 1    5   18   47 o   47.681   4.7949   21.746   3.7163   19.963   4.1200   29.529   8.6084   43.894   4.6931   51.468   8.3629 -7.574268 9.589740 
1 1 1    5   18   48 o   57.112   4.0705   33.588   3.7628   32.948   4.2177   36.085   8.3292   56.722   3.7179   57.502   7.2425 -0.7803192 8.141062 
1 1 1    5   18   49 o   71.039   3.2721   54.631   3.7414   56.431   4.2395   48.290   7.9558   74.598   2.8416   67.479   5.8950 7.118813 6.544135 
1 1 1    5   18   50 o   36.176   5.6798   17.461   3.5795   19.695   4.0526   9.5321   7.6343   43.535   4.6544   28.818   10.362 14.71647 11.35960 
1 1 1    5   18   51 o   19.776   5.9570   1.3654   3.4141   0.8246   3.8216   3.5030   7.5981   16.237   6.8544   23.316   9.7448 -7.079859 11.91403 
1 1 1    5   18   52 o   23.298   6.7656   3.3183   3.9751   2.4634   4.3631   7.4937   9.6424   18.837   7.5713   27.759   11.215 -8.921587 13.53127 
1 1 1    5   18   53 o   31.837   7.0300   12.631   4.6206   12.642   5.3127   12.599   9.3622   32.566   8.1647   31.109   11.447 1.456463 14.06007 
1 1 1    5   18   54 o   21.995   6.3326   3.9859   4.5492   6.5597   5.2640  -3.6081   9.0419   24.063   8.6094   19.928   9.2892 4.134914 12.66529 
1 1 1    5   18   55 o   24.746   6.9232   5.9168   4.6455   5.3755   5.4176   7.4203   9.0285   22.841   8.6439   26.651   10.817 -3.810223 13.84649 
1 1 1    5   18   56 o   37.884   6.7318   17.740   4.7046   17.149   5.5060   19.338   9.0552   38.358   7.4428   37.410   11.219 0.9477425 13.46368 
1 1 1    5   18   57 o   19.149   6.1424  -0.5088   4.7345  -0.0165   5.5975  -1.7463   8.8750   17.811   7.8929   20.488   9.4137 -2.677345 12.28483 
1 1 1    5   19    0 o   23.856   7.9484   8.9419   4.5247   11.124   5.9590   5.9710   6.9532   27.696   11.116   20.016   11.364 -0.000000 0.000000 
1 1 1    5   19    1 o   30.319   5.1580   10.139   3.1861   13.866   4.5158   6.4451   4.4959   35.933   6.5243   24.704   7.9909 11.22825 10.31608 
1 1 1    5   19    2 o   16.964   5.1376  -0.1656   3.1924   1.8484   4.4874  -2.2295   4.5427   18.751   7.6207   15.178   6.8922 3.572998 10.27515 
1 1 1    5   19    3 o   36.734   4.5115   14.301   3.2353   15.448   4.5733   13.152   4.5776   38.583   5.9266   34.886   6.8036 3.696960 9.022928 
1 1 1    5   19    4 f   50.835   3.2207   26.426   3.2739   26.790   4.6094   26.054   4.6509   51.203   4.5012   50.468   4.6078 0.7342377 6.441427 
1 1 1    5   19    5 o   85.762   2.1525   74.296   3.6908   74.470   5.1564   74.112   5.2852   85.877   3.0022   85.648   3.0854 0.2298355 4.305004 
1 1 1    5   19    6 o   51.953   3.1853   27.671   3.2980   29.897   4.6242   25.368   4.7050   54.142   4.2705   49.764   4.7273 4.378021 6.370563 
1 1 1    5   19    7 o   40.626   3.9903   17.077   3.2408   16.938   4.5087   17.225   4.6614   40.473   5.5700   40.779   5.7155 -0.3054619 7.980680 
1 1 1    5   19    8 o   18.577   5.3340   1.6159   3.1754   3.2762   4.3757  -0.2313   4.6153   20.240   7.7364   16.914   7.3452 3.326273 10.66792 
1 1 1    5   19    9 o   57.705   2.9487   33.946   3.3996   34.034   4.7060   33.849   4.9164   57.810   4.0702   57.600   4.2677 0.2097168 5.897468 
1 1 1    5   19   10 o   42.104   3.9867   18.612   3.3055   21.130   4.5356   15.760   4.8273   45.338   5.0020   38.871   6.2094 6.467270 7.973493 
1 1 1    5   19   11 o   76.712   2.3888   59.771   3.6537   62.660   5.0574   56.618   5.2841   78.703   3.2130   74.722   3.5359 3.981140 4.777635 
1 1 1    5   19   12 o   29.974   5.4591   10.032   3.3081   11.249   4.4814   8.5747   4.9039   32.043   7.1729   27.905   8.2314 4.137556 10.91816 
1 1 1    5   19   13 o   54.548   3.1693   30.561   3.4391   31.994   4.7022   28.913   5.0428   56.003   4.1981   53.092   4.7491 2.911331 6.338656 
1 1 1    5   19   14 o   54.531   3.1639   30.167   3.4351   26.790   4.6347   34.284   5.1170   51.158   4.5298   57.905   4.4184 -6.746986 6.327872 
1 1 1    5   19   15 f   61.782   3.9150   38.852   4.8375   38.852   4.8375  ?   ?    61.782   3.9150  ?   ?       ?      ? 
1 1 1    5   19   16 o   19.819   8.0694   0.0000   0.0000  ?   ?    2.1678   5.0405  ?   ?    19.819   8.0694      ?      ? 
1 1 1    5   19   17 o   69.944   2.6260   50.038   3.6483   53.269   4.9887   46.324   5.3490   72.467   3.4420   67.421   3.9668 5.045540 5.251992 
1 1 1    5   19   18 f   29.654   5.5839   9.8557   3.3818   10.681   4.6229   8.9051   4.9601   31.024   7.5185   28.285   8.2577 2.738873 11.16772 
1 1 1    5   19   19 o   50.917   3.4496   27.083   3.4574   31.310   4.7837   22.461   5.0028   55.296   4.3256   46.539   5.3749 8.757061 6.899264 
1 1 1    5   19   20 o   47.918   3.6016   23.714   3.4480   23.179   4.7481   24.312   5.0153   47.372   5.0115   48.465   5.1742 -1.093063 7.203279 
1 1 1    5   19   21 f   21.789   5.7254   4.2455   3.3871   5.6133   4.6314   2.6728   4.9663   23.412   8.1046   20.167   8.0893 3.244970 11.45083 
1 1 1    5   19   22 o   64.395   2.8596   42.426   3.6692   43.307   5.0104   41.407   5.3881   65.182   3.8434   63.608   4.2354 1.574287 5.719296 
1 1 1    5   19   23 o   67.718   2.7970   46.759   3.7763   46.431   5.1343   47.146   5.5737   67.511   3.8026   67.926   4.1028 -0.4150467 5.593952 
1 1 1    5   19   24 o   88.675   1.9242   79.782   2.6881   80.030   2.9945   78.753   6.1002   89.295   1.6768   88.055   3.4638 1.240471 3.848338 
1 1 1    5   19   25 o   34.142   3.5947   11.860   2.4547   11.860   2.4547  ?   ?    34.142   3.5947  ?   ?       ?      ? 
1 1 1    5   19   26 o   30.699   4.7811   10.505   2.4040   10.756   2.6904   9.5101   5.3549   32.406   4.1511   28.993   8.6141 3.412945 9.562163 
1 1 1    5   19   27 f   32.594   4.3607   10.099   1.8307   9.6975   1.9414   13.325   5.5009   30.919   3.1394   34.269   8.1368 -3.349573 8.721392 
1 1 1    5   19   28 o   60.125   2.5989   36.798   2.0898   36.772   2.2400   36.971   5.8054   60.486   1.8517   59.764   4.8569 0.7213326 5.197878 
1 1 1    5   19   29 o   53.938   3.1673   33.906   2.1958   35.402   2.3699   24.830   5.8372   59.325   1.9974   48.551   6.0114 10.77374 6.334505 
1 1 1    5   19   30 o   91.273   1.9682   84.961   2.6838   85.340   2.9468   83.115   6.4998   92.211   1.5978   90.335   3.5976 1.876045 3.936450 
1 1 1    5   19   31 o   49.432   3.0894   21.397   2.2753   19.788   2.4569   31.089   6.0296   44.248   2.7763   54.616   5.5200 -10.36752 6.178842 
1 1 1    5   19   32 o   34.750   4.8603   14.576   2.3019   15.201   2.4879   10.859   6.0678   38.712   3.2134   30.788   9.1741 7.923466 9.720596 
1 1 1    5   19   33 o   72.489   2.4932   55.712   2.6148   56.794   2.8617   50.237   6.4349   75.165   1.9036   69.813   4.6087 5.352501 4.986390 
1 1 1    5   19   34 o   18.935   5.2942   2.6815   2.3928   2.8408   2.6021   1.8090   6.0901   17.232   6.0642   20.638   8.6798 -3.405287 10.58835 
1 1 1    5   19   35 o   63.865   2.7278   40.793   2.6299   40.311   2.8854   43.158   6.3920   63.239   2.2813   64.491   4.9557 -1.252201 5.455591 
1 1 1    5   19   36 o   27.135   5.5065   7.8923   2.6191   7.8052   2.8709   8.3243   6.3951   26.848   5.5357   27.422   9.5206 -0.5739613 11.01301 
1 1 1    5   19   37 o   32.325   5.1570   8.3012   2.7613   5.7738   3.0493   19.817   6.5090   22.885   6.4093   41.764   8.0809 -18.87931 10.31408 
1 1 1    5   19   38 o   23.496   5.8508   4.7172   2.8813   3.7355   3.2222   8.6335   6.4359   19.328   6.7534   27.663   9.5560 -8.335484 11.70158 
1 1 1    5   19   39 o   25.493   5.8852   5.9669   2.9301   4.8828   3.2858   10.177   6.4754   21.349   6.8240   29.636   9.5905 -8.286667 11.77049 
1 1 1    5   19   40 o   46.032   4.5474   26.333   3.0448   29.040   3.4639   17.129   6.3861   53.445   3.2406   38.618   8.4979 14.82678 9.094861 
1 1 1    5   19   41 o   87.986   2.3089   77.057   3.4238   75.583   3.8899   82.125   7.2136   86.570   2.2467   89.402   4.0343 -2.832397 4.617713 
1 1 1    5   19   42 o   32.632   5.5681   10.296   3.2216   8.1444   3.6918   17.164   6.5969   26.955   6.8354   38.309   8.7916 -11.35400 11.13622 
1 1 1    5   19   43 o   20.425   5.7987   3.0371   3.2661   3.0315   3.7739   3.0536   6.5188   18.853   7.1910   21.997   9.0989 -3.143946 11.59745 
1 1 1    5   19   44 o   46.425   4.5772   25.108   3.3700   26.818   3.8991   20.059   6.6999   51.119   3.8138   41.732   8.3222 9.386959 9.154470 
1 1 1    5   19   45 o   53.700   3.7425   31.480   3.4407   32.775   4.0100   27.867   6.6990   56.601   3.5424   50.799   6.5937 5.802055 7.484990 
1 1 1    5   19   46 o   83.339   3.3590   70.157   4.2099   69.046   4.6143   75.671   10.283   82.507   2.7963   84.170   6.1085 -1.662758 6.718091 
1 1 1    5   19   47 o   32.206   6.2378   14.207   4.5370   17.213   5.1249   3.3125   9.7559   39.792   6.4395   24.619   10.685 15.17338 12.47555 
1 1 1    5   19   48 o   58.404   5.0272   36.802   4.6669   35.772   5.2062   41.019   10.530   58.385   4.4585   58.422   9.0119 -0.3741455E-01 10.05449 
1 1 1    5   19   49 o   86.671   3.6930   77.118   4.9999   75.434   5.5377   84.547   11.631   85.811   3.2267   87.530   6.6440 -1.718674 7.386076 
1 1 1    5   19   50 o   40.474   7.0038   15.993   4.5244   13.059   4.9497   30.896   11.157   33.402   7.5811   47.545   11.779 -14.14354 14.00766 
1 1 1    5   19   51 o   62.927   5.7637   50.037   4.7267   52.055   5.1773   39.931   11.584   70.934   3.6494   54.919   10.935 16.01508 11.52748 
1 1 1    5   19   52 o   26.671   7.4319   6.8989   4.6049   5.8468   5.0222   12.452   11.538   22.964   8.3901   30.377   12.270 -7.413298 14.86389 
1 1 1    5   20    0 o   25.497   8.1647   9.8218   4.5349   7.5471   6.0350   12.772   6.8732   21.714   11.105   29.281   11.972 -0.000000 0.000000 
1 1 1    5   20    1 o   20.272   5.4570   3.1174   3.1682   1.0412   4.4534   5.2452   4.5083   17.732   7.4383   22.813   7.9866 -5.081253 10.91395 
1 1 1    5   20    2 o   39.639   4.0298   16.377   3.1937   15.978   4.4446   16.802   4.5921   39.147   5.6767   40.131   5.7213 -0.9836693 8.059677 
1 1 1    5   20    3 o   21.988   5.6110   4.6411   3.1666   4.4468   4.4006   4.8498   4.5601   21.651   7.8592   22.325   8.0105 -0.6742935 11.22210 
1 1 1    5   20    4 o   32.771   5.0224   11.866   3.1960   12.469   4.4312   11.212   4.6142   33.769   6.7998   31.773   7.3934 1.996443 10.04487 
1 1 1    5   20    5 f   64.682   2.6107   42.561   3.3740   41.710   4.6526   43.505   4.9001   64.019   3.6338   65.345   3.7494 -1.325638 5.221309 
1 1 1    5   20    6 o   43.389   3.7543   19.511   3.2552   18.714   4.4942   20.391   4.7212   42.463   5.2918   44.314   5.3270 -1.850491 7.508683 
1 1 1    5   20    7 o   64.393   2.6666   42.571   3.4085   46.685   4.7140   38.064   4.9341   67.768   3.4780   61.018   4.0432 6.750458 5.333284 
1 1 1    5   20    8 o   51.099   3.2407   26.776   3.3045   25.506   4.4943   28.271   4.8757   49.806   4.5118   52.391   4.6532 -2.584629 6.481349 
1 1 1    5   20    9 o   57.993   2.9025   34.399   3.3600   33.966   4.5985   34.894   4.9214   57.640   3.9890   58.347   4.2173 -0.7071190 5.804979 
1 1 1    5   20   10 o   20.688   5.5723   3.6542   3.1998   4.1304   4.4303   3.1349   4.6265   21.197   7.8613   20.179   7.8994 1.017996 11.14451 
1 1 1    5   20   11 o   19.819   5.5269   2.8941   3.2313   3.2201   4.4251   2.5218   4.7296   20.024   7.7486   19.614   7.8831 0.4098396 11.05374 
1 1 1    5   20   12 o   44.662   3.7853   21.024   3.3347   24.040   4.6188   17.741   4.8196   48.227   4.7886   41.097   5.8637 7.130398 7.570628 
1 1 1    5   20   13 o   94.827   2.1264   91.169   4.0304   92.728   5.6361   89.537   5.7658   95.683   2.9452   93.972   3.0678 1.711639 4.252752 
1 1 1    5   20   14 o   64.182   2.7836   42.172   3.5666   42.682   4.9166   41.606   5.1816   64.639   3.8031   63.724   4.0657 0.9153748 5.567157 
1 1 1    5   20   15 o   40.933   4.2844   17.727   3.4919   18.532   4.7985   16.820   5.0910   42.044   5.7065   39.821   6.3923 2.222866 8.568894 
1 1 1    5   20   16 o   61.333   4.3213   0.0000   0.0000  ?   ?    38.652   5.3008  ?   ?    61.333   4.3213      ?      ? 
1 1 1    5   20   17 o   35.399   5.1235   14.179   3.5481   18.157   4.8709   9.6821   5.1786   41.593   5.8555   29.205   8.4091 12.38746 10.24699 
1 1 1    5   20   18 o   23.790   5.9405   5.7630   3.5638   6.8780   4.8317   4.4327   5.2777   25.197   8.2869   22.384   8.5138 2.812820 11.88096 
1 1 1    5   20   19 o   24.782   8.7275   0.0000   0.0000  ?   ?    6.3497   5.3903  ?   ?    24.782   8.7275      ?      ? 
1 1 1    5   20   20 o  109.027   2.1607  120.535   4.7023  122.888   6.4902  117.936   6.8223  110.197   2.9448  107.856   3.1627 2.340874 4.321427 
1 1 1    5   20   21 o   58.369   4.9003   0.0000   0.0000  ?   ?    35.213   5.7205  ?   ?    58.369   4.9003      ?      ? 
1 1 1    5   20   22 o   74.603   2.7829   56.793   4.1350   55.824   5.5785   57.975   6.1600   73.964   3.7711   75.242   4.0935 -1.277603 5.565775 
1 1 1    5   20   23 o   23.950   6.2648   5.5613   3.9623   5.2032   5.3721   5.9886   5.8678   23.313   8.6546   24.586   9.0604 -1.273022 12.52967 
1 1 1    5   20   24 o   53.429   3.8358   29.656   4.0852   27.921   5.5090   31.777   6.0892   51.744   5.3233   55.114   5.5241 -3.370079 7.671624 
1 1 1    5   20   25 o   29.436   6.2133   10.020   4.0460   12.279   5.4851   7.3229   5.9925   32.729   8.3509   26.142   9.2025 6.586647 12.42670 
1 1 1    5   20   26 o   38.095   4.4582   15.626   1.9435   15.627   2.0478   15.622   6.1676   39.323   2.6038   36.866   8.5278 2.456615 8.916451 
1 1 1    5   20   27 o   67.418   2.5154   41.664   2.3937   39.885   2.5678   53.456   6.6123   62.943   2.0398   71.892   4.5988 -8.949345 5.030858 
1 1 1    5   20   28 o   41.802   3.9633   15.358   2.5296   13.899   2.7428   23.667   6.5441   36.852   3.7214   46.752   6.9988 -9.899807 7.926675 
1 1 1    5   20   29 f   32.850   5.3891   9.1449   2.7991   7.3062   3.0579   18.650   6.9525   25.766   6.0340   39.933   8.9309 -14.16772 10.77818 
1 1 1    5   20   30 o   62.399   3.1524   33.381   2.8533   30.704   3.0603   51.186   7.8930   55.064   2.7789   69.735   5.6593 -14.67135 6.304722 
1 1 1    5   20   31 o   39.322   5.5200   22.763   2.8603   24.702   3.0634   9.5735   7.9889   49.327   3.1052   29.316   10.594 20.01111 11.04006 
1 1 1    5   20   32 o   41.836   5.9001   23.687   4.3285   28.514   5.1143   11.498   8.1266   52.408   4.8793   31.264   10.744 21.14354 11.80016 
1 1 1    5   20   33 o   30.124   6.7003   9.6735   4.2225   7.8133   5.0455   14.022   7.7142   26.325   8.4603   33.923   10.392 -7.597862 13.40052 
1 1 1    5   20   34 o   22.644   6.1536   4.7307   3.5884   5.1497   4.0949   3.3444   7.4487   22.133   7.6247   23.154   9.6609 -1.021294 12.30728 
1 1 1    5   20   35 o   66.049   3.4634   48.341   3.8073   51.210   4.4047   39.862   7.5712   70.969   3.1033   61.129   6.1929 9.840046 6.926879 
1 1 1    5   20   36 o   21.548   5.5982   3.9499   3.7649   7.7727   4.3643  -7.1697   7.4434   26.180   7.7763   16.915   8.0552 9.264610 11.19633 
1 1 1    5   20   37 o   73.439   3.1828   54.699   4.1116   53.359   4.7682   58.581   8.1194   72.333   3.2960   74.545   5.4459 -2.212074 6.365669 
1 1 1    5   20   38 o   25.420   6.4680   7.0637   4.0649   7.8503   4.7850   5.0240   7.7052   26.224   8.2155   24.616   9.9921 1.608643 12.93590 
1 1 1    5   20   39 o   53.520   4.8907   27.003   4.4211   23.791   4.9476   39.731   9.8493   47.619   5.1950   59.421   8.2878 -11.80217 9.781379 
1 1 1    5   20   40 o   30.945   7.1944   10.972   4.6514   10.056   5.3486   13.813   9.4222   29.140   8.5968   32.750   11.538 -3.609861 14.38871 
1 1 1    5   20   41 o   24.661   6.6539   6.7704   4.4686   8.1732   5.0810   1.9805   9.3889   26.186   8.4975   23.137   10.242 3.049335 13.30784 
1 1 1    5   20   42 o   20.722   6.3982   1.9424   4.4938   2.5431   5.1257  -0.0532   9.3422   19.501   8.0676   21.943   9.9330 -2.441488 12.79646 
1 1 1    5   20   43 o   63.955   4.4728   44.685   4.8716   44.772   5.6151   44.422   9.7959   65.541   4.2836   62.369   7.8532 3.172798 8.945563 
1 1 1    5   20   44 o   20.274   6.3405   1.1697   4.7576   2.7561   5.4614  -3.8236   9.6892   20.067   8.3161   20.480   9.5735 -0.4132462 12.68109 
1 1 1    5   20   45 o   24.022   6.9591   5.3839   4.7377   5.1709   5.3866   6.1118   9.9561   22.334   8.5700   25.711   10.967 -3.377066 13.91823 
1 1 1    5   20   46 o   42.899   6.6983   25.593   4.8979   27.611   5.5281   18.224   10.563   50.626   5.4597   35.172   12.234 15.45397 13.39670 
1 1 1    5   21    0 o   19.260   7.9148   5.3845   4.8726   6.7664   7.5004   4.3755   6.4094   20.732   11.791   17.788   10.562 0.000000 0.000000 
1 1 1    5   21    1 o   47.851   3.6978   23.864   3.5370   24.678   4.9958   23.046   5.0084   48.706   5.1285   46.996   5.3286 1.710819 7.395617 
1 1 1    5   21    2 o   17.762   5.3934   0.4227   3.4495  -0.3227   4.7956   1.2218   4.9654   16.946   7.4229   18.578   7.8266 -1.632275 10.78678 
1 1 1    5   21    3 o   53.219   3.3145   29.275   3.5233   29.223   4.8600   29.332   5.1150   53.214   4.5665   53.225   4.8051 -0.1099396E-01 6.628909 
1 1 1    5   21    4 o   38.098   4.6125   15.670   3.4240   15.845   4.6661   15.465   5.0402   38.741   6.0222   37.456   6.9881 1.284477 9.224978 
1 1 1    5   21    5 o   20.163   5.6277   2.9974   3.3643   2.2508   4.6426   3.8231   4.8821   19.142   7.7619   21.183   8.1509 -2.041153 11.25540 
1 1 1    5   21    6 o   15.098   4.8957  -3.1371   3.3829  -5.3671   4.6413  -0.6097   4.9411   13.250   6.3244   16.946   7.4748 -3.696141 9.791310 
1 1 1    5   21    7 f   20.091   5.6851   2.7956   3.4646   2.2006   4.7911   3.4477   5.0160   19.284   7.8620   20.898   8.2142 -1.613922 11.37029 
1 1 1    5   21    8 o   32.451   5.5137   11.846   3.5511   9.7475   4.8528   14.265   5.2103   29.254   8.0467   35.647   7.5402 -6.392862 11.02743 
1 1 1    5   21    9 o   43.221   4.2180   19.795   3.6271   20.457   4.9444   19.023   5.3370   44.143   5.6004   42.298   6.3088 1.845116 8.435981 
1 1 1    5   21   10 o   31.164   5.5425   11.325   3.6465   15.658   5.0096   6.4424   5.3182   37.671   6.9067   24.656   8.6703 13.01510 11.08498 
1 1 1    5   21   11 o   84.223   2.4646   72.308   4.1421   71.750   5.6623   72.951   6.0752   83.925   3.3734   84.520   3.5940 -0.5949554 4.929132 
1 1 1    5   21   12 o   32.541   5.7222   12.089   3.7117   10.829   5.0676   13.548   5.4517   30.690   8.1265   34.392   8.0584 -3.701920 11.44450 
1 1 1    5   21   13 o   56.665   3.4697   33.624   3.9039   35.952   5.3474   30.968   5.7126   58.940   4.5363   54.391   5.2514 4.549019 6.939422 
1 1 1    5   21   14 o   58.785   3.4269   36.104   4.0084   38.354   5.5246   33.603   5.8246   60.868   4.5382   56.702   5.1362 4.165565 6.853879 
1 1 1    5   21   15 o   19.035   5.4580  -0.5834   3.8912   6.2670   5.3176  -8.4797   5.7092   24.367   8.6596   13.702   6.6462 10.66417 10.91607 
1 1 1    5   21   16 o   34.313   5.8475   13.734   3.9961   15.906   5.4665   11.242   5.8564   37.622   7.5309   31.003   8.9477 6.619354 11.69508 
1 1 1    5   21   17 o   47.672   4.3289   24.111   4.1194   24.118   5.6582   24.102   6.0089   47.768   5.9226   47.576   6.3150 0.1911240 8.657770 
1 1 1    5   21   18 o   31.544   6.3375   11.612   4.1933   12.291   5.7718   10.854   6.1024   32.556   8.6966   30.533   9.2210 2.022440 12.67509 
1 1 1    5   21   19 o   32.050   6.2775   12.052   4.3183   15.503   5.9548   8.2233   6.2715   36.823   8.2862   27.277   9.4322 9.546637 12.55496 
1 1 1    5   21   20 o   20.963   6.0418   1.3712   4.3175  -3.4763   6.0349   6.4533   6.1793   16.742   7.7208   25.184   9.2953 -8.442373 12.08359 
1 1 1    5   21   21 o   29.537   6.0963   9.1784   4.4185   1.9718   6.1239   17.004   6.3815   20.698   8.7044   38.376   8.5377 -17.67834 12.19259 
1 1 1    5   21   22 o   25.962   6.6152   6.8951   4.5185   3.9891   6.2847   10.005   6.5011   22.632   9.0908   29.291   9.6125 -6.659529 13.23037 
1 1 1    5   21   23 o   30.112   6.6123   10.488   4.6653   14.881   6.5549   5.9784   6.6415   35.407   9.1814   24.816   9.5180 10.59090 13.22457 
1 1 1    5   21   24 o   87.218   2.9997   78.388   5.2299   76.368   7.2539   80.574   7.5471   86.067   4.2141   88.370   4.2702 -2.303055 5.999465 
1 1 1    5   21   25 o   47.933   5.5064   26.745   4.8843   34.988   6.7256   17.545   7.1049   57.462   5.8522   38.405   9.3293 19.05702 11.01287 
1 1 1    5   21   26 o   87.392   3.0897   78.981   5.3956   79.792   7.5009   78.112   7.7670   87.924   4.2656   86.860   4.4710 1.063881 6.179428 
1 1 1    5   21   27 o   63.753   4.0583   43.180   5.1582   45.129   7.1391   41.052   7.4611   65.435   5.4551   62.071   6.0101 3.364124 8.116667 
1 1 1    5   21   28 o   28.372   10.118   0.0000   0.0000  ?   ?    9.2448   7.2653  ?   ?    28.372   10.118      ?      ? 
1 1 1    5   21   29 o   73.342   3.6359   56.718   5.2941   62.833   7.3811   50.241   7.5975   77.685   4.7507   69.000   5.5054 8.685181 7.271763 
1 1 1    5   21   30 o   79.344   4.3756   67.508   6.9006   76.072   9.8026   59.096   9.7158   84.668   5.7888   74.019   6.5631 10.64910 8.751245 
1 1 1    5   21   31 o   27.610   6.9032   5.6473   6.0330   17.103   8.2745  -7.3536   8.8150   36.722   10.648   18.498   8.7885 18.22429 13.80635 
1 1 1    5   21   32 o   25.246   7.2946   5.2198   6.0594   9.9027   8.6815   0.7714   8.4613   28.691   10.917   21.802   9.6775 6.889524 14.58918 
1 1 1    5   21   33 o   21.872   6.6436  -0.7180   5.7817  -9.2621   7.9408   8.9218   8.4346   16.345   7.9074   27.399   10.678 -11.05447 13.28718 
1 1 1    5   21   34 f   18.509   6.1913  -5.9853   6.0666  -8.1944   8.4747  -3.6635   8.6882   17.453   8.3818   19.565   9.1145 -2.111790 12.38266 
1 1 1    5   21   35 o   36.775   7.8080   18.015   6.2646   15.148   8.7483   21.033   8.9751   33.679   11.151   39.871   10.933 -6.192181 15.61605 
1 1 1    5   21   36 o   24.838   6.8076   0.7184   5.9711 -11.6577   8.0810   15.601   8.8617   15.771   7.7087   33.905   11.223 -18.13356 13.61525 
1 1 1    5   21   37 o   32.944   7.8800   14.858   6.3463   10.970   8.9952   18.711   8.9551   29.126   11.104   36.763   11.184 -7.636887 15.76005 
1 1 1    5   21   38 o   46.708   7.1888   28.249   6.5208   28.427   9.4356   28.087   9.0219   46.612   10.390   46.804   9.9381 -0.1922798 14.37765 
1 1 1    5   21   39 f   47.364   7.2574   30.062   6.9542   18.991   10.070   40.158   9.6157   36.237   11.963   58.491   8.2198 -22.25467 14.51490 
1 1 1    5   22    0 o   63.375   6.2021   44.612   7.2534   44.255   11.691   44.836   9.2487   62.440   9.9881   64.311   7.3553 0.000000 0.000000 
1 1 1    5   22    1 o   48.180   5.1438   25.299   4.9463   23.200   6.8258   27.619   7.1778   45.999   7.4196   50.360   7.1264 -4.361397 10.28765 
1 1 1    5   22    2 o   21.112   6.3905   1.5988   4.8014   1.3933   6.5792   1.8330   7.0229   20.690   8.8730   21.535   9.1990 -0.8441849 12.78091 
1 1 1    5   22    3 o   50.145   4.9452   27.201   4.9473   24.787   6.7860   29.940   7.2280   47.712   7.1114   52.578   6.8736 -4.866596 9.890338 
1 1 1    5   22    4 o   24.727   6.8372   5.6937   4.8902   5.7801   6.5840   5.5875   7.3034   24.555   9.4620   24.900   9.8721 -0.3454723 13.67441 
1 1 1    5   22    5 o   75.349   3.4819   59.180   5.2304   58.832   7.1132   59.590   7.7175   75.229   4.7277   75.469   5.1130 -0.2398758 6.963800 
1 1 1    5   22    6 o   22.471   6.5531   3.1038   4.8871   5.5912   6.6124   0.1094   7.2550   24.374   9.4637   20.569   9.0670 3.805450 13.10617 
1 1 1    5   22    7 o   33.525   6.8139   13.522   4.8311   11.929   6.7333   15.212   6.9358   31.514   9.7202   35.536   9.5516 -4.022539 13.62777 
1 1 1    5   22    8 o   53.295   4.5466   30.486   4.8358   27.919   6.7280   33.229   6.9555   50.870   6.6129   55.720   6.2415 -4.849949 9.093191 
1 1 1    5   22    9 f   79.544   3.1746   65.647   5.0455   67.545   7.0574   63.663   7.2159   80.796   4.3674   78.291   4.6084 2.504715 6.349130 
1 1 1    5   22   10 o   64.706   3.8481   44.080   4.9765   42.342   6.8893   45.978   7.1964   63.378   5.4351   66.034   5.4490 -2.656342 7.696203 
1 1 1    5   22   11 o   26.845   6.7625   7.7029   4.8704   11.605   6.6369   3.1497   7.1694   31.063   9.6645   22.627   9.4618 8.436415 13.52508 
1 1 1    5   22   12 o   57.844   6.5214   0.0000   0.0000  ?   ?    36.079   7.5444  ?   ?    57.844   6.5214      ?      ? 
1 1 1    5   22   13 o   79.434   3.3462   65.227   5.2927   60.960   7.0904   70.596   7.9539   76.588   4.6289   82.279   4.8335 -5.690750 6.692464 
1 1 1    5   22   14 o   52.053   4.8380   29.680   4.9751   32.994   6.8418   25.961   7.2475   55.556   6.1575   48.550   7.4640 7.006065 9.676060 
1 1 1    5   22   15 o   44.160   7.3009   24.043   6.9016   12.792   9.6424   35.861   9.8827   32.260   11.641   56.060   8.8144 -23.79956 14.60172 
1 1 1    5   22   16 o   33.044   8.2290   13.686   6.7781   14.380   9.5891   12.992   9.5824   33.690   11.662   32.397   11.613 1.292515 16.45809 
1 1 1    5   22   17 o   28.184   7.8804   8.0222   6.7003   4.7044   9.4823   11.331   9.4689   25.608   10.803   30.761   11.476 -5.153042 15.76088 
1 1 1    5   22   18 o   66.312   5.2205   48.800   6.8299   58.869   9.8760   39.571   9.4556   73.432   6.7246   59.192   7.9872 14.24032 10.44105 
1 1 1    5   22   19 o   54.068   6.3903   35.061   6.6126   41.913   9.2954   28.040   9.4089   60.945   7.6261   47.190   10.256 13.75519 12.78050 
1 1 1    5   22   20 o   50.024   6.6924   30.755   6.5207   35.800   9.2688   25.811   9.1753   55.368   8.3701   44.680   10.445 10.68866 13.38470 
1 1 1    5   22   21 o   41.766   7.5300   23.356   6.4711   29.107   9.1019   17.477   9.2020   48.063   9.8082   35.469   11.428 12.59411 15.06006 
1 1 1    5   22   22 o   68.400   5.0942   52.174   6.8957   43.007   9.3155   63.286   10.256   61.400   7.5859   75.401   6.8012 -14.00055 10.18833 
1 1 1    5   22   23 o   45.510   7.0784   27.422   6.5616   36.421   8.8817   16.609   9.7359   56.380   7.8767   34.641   11.763 21.73888 14.15690 
1 1 1    5   22   24 o   35.305   7.8647   16.893   6.3428   19.585   8.5281   13.559   9.4890   38.660   10.682   31.949   11.546 6.711420 15.72940 
1 1 1    5   22   25 o   19.400   6.4118  -4.9812   6.1233  -8.6548   8.1477  -0.2135   9.2821   16.905   8.1428   21.895   9.9066 -4.989555 12.82366 
1 1 1    5   22   26 o   28.054   7.0237   8.7416   5.7902   16.295   7.7473  -0.8168   8.7149   35.184   10.336   20.923   9.5131 14.26171 14.04732 
1 1 1    5   22   27 o   46.364   6.6123   26.793   5.9056   26.458   8.0409   27.186   8.7016   46.406   8.9843   46.322   9.7044 0.8398438E-01 13.22464 
1 1 1    5   22   28 o   26.287   7.2886   7.5827   5.8560   11.658   8.0609   3.0289   8.5214   29.730   10.652   22.843   9.9513 6.886593 14.57722 
1 1 1    5   22   29 o   23.393   7.0153   3.9390   5.8388   6.9132   7.9942   0.5385   8.5481   25.397   10.232   21.389   9.6006 4.008312 14.03066 
1 1 1    5   22   30 o   54.345   5.7943   34.660   6.2742   35.921   8.6548   33.265   9.1086   55.803   7.7548   52.886   8.6115 2.916836 11.58859 
1 1 1    5   23    0 o   78.059   6.4188   65.222   9.8893   65.222   9.8893   65.222   9.8893   78.059   6.4188   78.059   6.4188 0.000000 0.000000 
1 1 1    5   23    1 o   75.084   4.6347   62.441   6.9594   61.491   9.7826   63.413   9.9027   74.494   6.5660   75.675   6.5429 -1.181076 9.269450 
1 1 1    5   23    2 o   67.238   4.9746   50.741   6.6633   45.243   9.2421   56.694   9.6157   63.145   7.3181   71.331   6.7402 -8.185696 9.949123 
1 1 1    5   23    3 o   42.707   7.5888   24.239   6.4836   22.748   9.0419   25.818   9.3021   41.189   10.831   44.225   10.632 -3.035931 15.17765 
1 1 1    5   23    4 o   29.616   7.9141   11.453   6.4137   11.237   8.9751   11.678   9.1687   29.421   11.128   29.812   11.256 -0.3916092 15.82812 
1 1 1    5   23    5 o   33.351   7.9554   15.340   6.3865   12.345   9.0352   18.331   9.0285   30.382   11.235   36.320   11.266 -5.938423 15.91070 
1 1 1    5   23    6 o   20.716   6.6230  -1.5174   6.0812  -7.1734   8.6882   3.9150   8.5147   17.967   8.5941   23.465   10.080 -5.498072 13.24606 
1 1 1    5   23    7 o   21.838   6.8339   1.2059   6.0050  -1.9285   8.6081   4.1773   8.3813   20.144   9.2622   23.533   10.051 -3.388977 13.66773 
1 1 1    5   23    8 o   20.517   6.5432  -1.8486   5.9927  -8.5881   8.6081   4.4896   8.3479   17.324   8.3508   23.710   10.076 -6.385759 13.08636 
1 1 1    5   23    9 o   25.708   7.3042   6.3688   5.9957   11.704   8.6615   1.4600   8.3078   29.718   10.998   21.697   9.6154 8.021475 14.60848 
1 1 1    5   23   10 o   65.834   4.8322   48.669   6.3572   47.478   9.0819   49.814   8.9017   64.867   7.0004   66.802   6.6628 -1.934952 9.664328 
1 1 1    5   23   11 o   47.062   6.6950   27.841   6.0796   29.895   8.5547   25.744   8.6415   49.333   9.0045   44.791   9.9102 4.542847 13.39005 
1 1 1    5   23   12 o   62.603   5.1101   44.567   6.3530   38.850   8.9218   50.448   9.0485   58.031   7.6871   67.175   6.7350 -9.144512 10.22015 
1 1 1    5   23   13 o   38.701   7.6222   20.352   6.2662   24.837   8.8684   15.882   8.8550   43.576   10.322   33.827   11.219 9.748322 15.24438 
1 1 1    5   23   14 o   78.820   4.4271   67.800   6.9403   63.106   9.2421   73.870   10.510   75.916   6.0871   81.725   6.4300 -5.809677 8.854254 
1 1 1    5   23   15 o   42.091   6.9844   21.639   6.7066   8.0009   8.8817   39.731   10.230   26.683   10.770   57.498   8.8956 -30.81571 13.96882 
1 1 1    6    0    0 o  299.040   4.6621  896.070   27.851  888.840   39.097  903.520   39.684  297.815   6.5711  300.264   6.6154 -0.000000 0.000000 
1 1 1    6    0    1 o  232.184   2.6058  539.729   12.094  540.762   17.126  538.701   17.080  232.406   3.6865  231.962   3.6837 0.000000 0.000000 
1 1 1    6    0    2 o  306.355   3.3710  939.719   20.640  930.646   28.902  949.162   29.485  304.847   4.7431  307.862   4.7913 0.000000 0.000000 
1 1 1    6    0    3 o   81.978   1.9083   67.408   3.1205   65.570   4.3634   69.332   4.4646   80.831   2.7057   83.126   2.6916 -0.000000 0.000000 
1 1 1    6    0    4 o  128.219   1.7563  164.481   4.4982  169.529   6.4762  159.775   6.2525  130.120   2.4906  126.318   2.4771 0.000000 0.000000 
1 1 1    6    0    5 o  203.456   2.3286  414.380   9.4691  412.733   13.308  416.069   13.476  203.047   3.2791  203.864   3.3070 0.000000 0.000000 
1 1 1    6    0    6 o  368.816   4.0380  1362.40   29.768  1353.74   41.808  1371.29   42.393  367.629   5.6893  370.002   5.7319 0.000000 0.000000 
1 1 1    6    0    7 o  107.242   1.7379  115.186   3.7149  115.543   5.4421  114.874   5.0836  107.392   2.5369  107.092   2.3761 -0.000000 0.000000 
1 1 1    6    0    8 o   62.330   2.3095   39.120   2.8586   38.070   3.9238   40.307   4.1730   61.442   3.2117   63.218   3.3198 0.000000 0.000000 
1 1 1    6    0    9 o  130.085   1.7949  169.443   4.6658  168.842   6.5992  170.043   6.5977  129.854   2.5432  130.316   2.5335 -0.000000 0.000000 
1 1 1    6    0   10 o  164.163   1.9955  269.566   6.5407  274.349   9.5000  265.256   9.0188  165.544   2.8712  162.782   2.7720 -0.000000 0.000000 
1 1 1    6    0   11 o   48.789   2.8878   24.180   2.7720   22.479   3.7573   26.211   4.1063   46.882   4.0656   50.696   4.1023 0.000000 0.000000 
1 1 1    6    0   12 o  443.633   4.8424  1971.27   42.942  1966.52   60.624  1976.05   60.834  443.097   6.8446  444.169   6.8518 -0.000000 0.000000 
1 1 1    6    0   13 o   77.333   2.0354   60.411   3.1192   66.345   4.3437   54.094   4.4819   81.315   2.6773   73.351   3.0667 0.000000 0.000000 
1 1 1    6    0   14 o   13.713   5.7580   1.8583   2.7007   3.3481   4.1763   0.7875   3.5407   15.715   8.8488   11.712   7.3701 -0.000000 0.000000 
1 1 1    6    0   15 f  539.877   5.8834  2919.22   63.481  2950.77   90.807  2889.06   88.779  542.726   8.3703  537.028   8.2701 -0.000000 0.000000 
1 1 1    6    0   16 f  163.609   2.0203  267.522   6.5885  273.653   9.7253  262.320   8.9572  165.336   2.9432  161.883   2.7684 -0.000000 0.000000 
1 1 1    6    0   17 o  125.924   1.8300  158.836   4.5815  159.307   6.1838  158.263   6.8213  126.140   2.4532  125.708   2.7160 0.000000 0.000000 
1 1 1    6    0   18 o  497.521   5.4254  2478.68   53.946  2506.15   77.200  2452.46   75.413  500.211   7.7209  494.830   7.6242 -0.000000 0.000000 
1 1 1    6    0   19 o  175.269   2.1211  307.540   7.4255  306.478   10.690  308.530   10.323  174.973   3.0567  175.565   2.9417 -0.000000 0.000000 
1 1 1    6    0   20 o  198.464   2.3169  393.842   9.1779  401.960   13.391  386.649   12.604  200.388   3.3433  196.540   3.2083 -0.000000 0.000000 
1 1 1    6    0   21 o  236.418   2.6723  559.458   12.628  553.153   17.787  565.866   17.932  235.074   3.7855  237.763   3.7730 -0.000000 0.000000 
1 1 1    6    0   22 o  449.576   4.9096  2024.20   44.121  2025.38   62.492  2023.03   62.303  449.706   6.9518  449.446   6.9348 -0.000000 0.000000 
1 1 1    6    0   23 o  376.995   4.1393  1422.96   31.191  1434.47   44.402  1411.76   43.826  378.498   5.8686  375.491   5.8390 0.000000 0.000000 
1 1 1    6    0   24 o  127.233   1.8932  162.164   4.7983  161.514   7.0574  162.722   6.5433  126.988   2.7817  127.478   2.5688 -0.000000 0.000000 
1 1 1    6    0   25 o  730.581   7.9613  5354.57  116.266  5348.72  164.180  5360.45  164.669  730.183   11.248  730.979   11.270 0.000000 0.000000 
1 1 1    6    0   26 o  439.565   4.8063  1935.28   42.227  1947.49   60.161  1923.42   59.286  440.930   6.8257  438.200   6.7684 -0.000000 0.000000 
1 1 1    6    0   27 o  280.561   3.1306  788.072   17.556  784.716   24.854  791.413   24.802  279.963   4.4414  281.159   4.4131 -0.000000 0.000000 
1 1 1    6    0   28 o  515.031   5.6233  2656.17   57.859  2709.81   83.539  2606.72   80.213  520.017   8.0367  510.045   7.8675 -0.000000 0.000000 
1 1 1    6    0   29 o  589.238   6.4276  3479.02   75.677  3424.19  105.245  3537.73  108.896  584.443   9.0087  594.033   9.1707 0.000000 0.000000 
1 1 1    6    0   30 o  446.847   4.8986  1998.42   43.719  1954.24   60.375  2047.11   63.390  441.667   6.8386  452.026   7.0156 0.000000 0.000000 
1 1 1    6    0   31 o   61.379   3.7801   39.585   4.4292   44.602   5.8762   32.984   6.7397   66.319   4.4716   56.438   6.0959 -0.000000 0.000000 
1 1 1    6    0   32 o   46.337   3.9772   22.099   3.5118   22.104   5.7492   22.096   4.4354   46.444   6.2702   46.230   4.8945 -0.000000 0.000000 
1 1 1    6    0   33 o   40.422   5.5352   18.588   3.7155   16.558   6.2192   19.715   4.6332   37.473   9.6169   43.371   5.4834 -0.000000 0.000000 
1 1 1    6    0   34 o  273.848   3.7773  755.263   19.783  764.938   24.721  738.031   32.991  276.384   4.4748  271.312   6.0867 -0.000000 0.000000 
1 1 1    6    0   35 o  240.753   2.7999  580.305   13.461  582.231   19.482  578.547   18.620  241.128   4.0423  240.377   3.8754 -0.000000 0.000000 
1 1 1    6    0   36 o  127.249   3.0309  162.885   7.5754  160.819   11.751  164.355   9.9094  126.508   4.6582  127.990   3.8790 -0.000000 0.000000 
1 1 1    6    0   37 o  123.194   2.2244  150.047   5.2715  144.710   6.5659  159.726   8.8421  120.184   2.7348  126.205   3.5091 0.000000 0.000000 
1 1 1    6    0   38 o  381.494   4.2219  1458.25   32.177  1438.29   44.640  1479.84   46.422  378.788   5.8957  384.200   6.0447 0.000000 0.000000 
1 1 1    6    0   39 o  251.788   2.9172  633.613   14.634  652.690   21.719  617.752   19.803  255.239   4.2573  248.336   3.9895 -0.000000 0.000000 
1 1 1    6    0   40 o   60.671   3.6455   37.079   3.9350   36.330   4.6392   39.001   7.4295   59.868   3.9086   61.474   6.1549 0.000000 0.000000 
1 1 1    6    0   41 o  184.958   3.3380  343.809   12.269  337.052   18.177  349.463   16.629  183.250   4.9677  186.666   4.4599 -0.000000 0.000000 
1 1 1    6    0   42 o   89.685   2.5628   78.856   4.2412   75.701   5.0655   86.255   7.7564   86.835   2.9240   92.535   4.2098 0.000000 0.000000 
1 1 1    6    0   43 o  165.447   2.2701  274.343   7.4031  273.583   11.445  274.889   9.7076  165.224   3.4668  165.669   2.9318 -0.000000 0.000000 
1 1 1    6    0   44 o  188.843   2.3936  357.650   8.9801  353.740   13.413  360.827   12.089  187.886   3.5724  189.800   3.1867 -0.000000 0.000000 
1 1 1    6    0   45 f  227.726   2.6850  519.698   12.197  520.735   16.743  518.524   17.805  227.983   3.6741  227.469   3.9163 0.000000 0.000000 
1 1 1    6    0   46 o   19.456   7.2755   2.5757   3.6556  -0.2531   4.2290   10.938   7.2709   11.632   7.6128   27.279   12.401 0.000000 0.000000 
1 1 1    6    0   47 o  310.423   3.4833  965.253   21.580  985.234   31.547  947.683   29.584  313.421   5.0357  307.425   4.8142 -0.000000 0.000000 
1 1 1    6    0   48 o  230.958   2.7172  534.054   12.503  528.086   16.968  541.143   18.494  229.566   3.6977  232.351   3.9824 0.000000 0.000000 
1 1 1    6    0   49 o  199.368   2.4508  398.315   9.7088  398.293   13.046  398.342   14.535  199.384   3.2735  199.351   3.6483 0.000000 0.000000 
1 1 1    6    0   50 o  285.513   3.2336  816.989   18.429  826.781   26.836  808.250   25.353  287.113   4.6763  283.912   4.4674 -0.000000 0.000000 
1 1 1    6    0   51 o  381.225   4.2229  1459.70   32.175  1463.12   45.927  1456.39   45.090  381.652   6.0203  380.799   5.9236 -0.000000 0.000000 
1 1 1    6    0   52 o   93.451   2.3965   86.641   4.1120   90.717   7.5217   84.904   4.9108   94.911   3.9776   91.990   2.6742 -0.000000 0.000000 
1 1 1    6    0   53 o  179.577   2.3163  323.338   8.2353  322.160   12.518  324.237   10.935  179.261   3.4946  179.894   3.0412 -0.000000 0.000000 
1 1 1    6    0   54 o   18.832   6.9659   5.2211   3.2860   3.3603   6.7867   5.7909   3.7556   17.732   10.706   19.933   8.9145 -0.000000 0.000000 
1 1 1    6    0   55 o   23.697   7.3108   7.7709   3.3347   8.7041   6.4016   7.4233   3.9066   24.114   11.583   23.280   8.9236 -0.000000 0.000000 
1 1 1    6    0   56 o   29.306   6.9786   11.058   3.4448   11.004   4.0713   11.194   6.4635   30.573   7.7093   28.040   11.635 0.000000 0.000000 
1 1 1    6    0   57 o   90.065   2.4155   81.594   3.9262   81.596   4.6548   81.589   7.3093   90.180   2.5855   89.951   4.0810 0.000000 0.000000 
1 1 1    6    0   58 o  114.527   2.1605  132.870   4.7297  136.154   5.9320  127.141   7.8362  116.551   2.5475  112.504   3.4900 0.000000 0.000000 
1 1 1    6    0   59 o  135.414   2.0785  182.605   5.4532  188.901   8.9395  178.874   6.8819  137.221   3.2614  133.606   2.5776 -0.000000 0.000000 
1 1 1    6    0   60 o   60.684   3.1370   37.049   3.3734   38.600   6.4344   36.461   3.9615   61.311   5.3241   60.057   3.3194 -0.000000 0.000000 
1 1 1    6    0   61 f   32.141   6.3303   13.052   3.1964   13.681   3.7044   11.220   6.3238   36.170   5.3350   28.112   11.482 0.000000 0.000000 
1 1 1    6    0   62 o  181.030   2.3005  329.321   8.2975  338.398   11.394  319.072   12.107  183.717   3.1030  178.343   3.3971 0.000000 0.000000 
1 1 1    6    0   63 o   80.501   2.5044   65.472   3.7400   65.713   4.5376   64.961   6.6051   80.855   2.8134   80.147   4.1441 0.000000 0.000000 
1 1 1    6    0   64 o  187.620   2.3463  353.201   8.7548  353.410   11.813  352.947   13.040  187.712   3.1486  187.527   3.4794 0.000000 0.000000 
1 1 1    6    0   65 o   14.157   5.9292   1.3401   3.4069  -6.4439   6.2573   4.6197   4.0617   10.770   7.6279   17.543   9.0795 -0.000000 0.000000 
1 1 1    6    0   66 o  143.768   2.1414  206.541   6.0295  211.930   9.5776  203.004   7.7604  145.268   3.3003  142.268   2.7296 -0.000000 0.000000 
1 1 1    6    0   67 o   48.299   4.8591   24.451   4.3282   19.298   5.7307   31.294   6.6035   41.957   7.5012   54.642   6.1785 0.000000 0.000000 
1 1 1    6    0   68 o   18.671   7.1945   4.8492   3.4587   6.0685   6.5359   4.3750   4.0762   20.265   11.206   17.078   9.0255 -0.000000 0.000000 
1 1 1    6    0   69 o   77.756   2.7596   60.476   4.0044   59.115   4.8595   63.355   7.0683   76.561   3.1856   78.951   4.5071 0.000000 0.000000 
1 1 1    6    0   70 o  128.465   2.2297  165.621   5.5774  167.463   8.9670  164.458   7.1228  128.969   3.4820  127.961   2.7861 -0.000000 0.000000 
1 1 1    6    0   71 o   15.742   6.6601  -0.3280   3.9483  -4.8648   4.9751   7.3913   6.4895   9.6921   6.8500   21.792   11.424 0.000000 0.000000 
1 1 1    6    0   72 o   90.648   2.6334   83.664   4.6585   80.361   7.2853   85.948   6.0591   89.003   4.1115   92.294   3.2917 -0.000000 0.000000 
1 1 1    6    0   73 f   20.561   7.4341   5.5717   4.0027   2.5635   5.1130   10.334   6.4331   15.152   9.2162   25.971   11.667 0.000000 0.000000 
1 1 1    6    0   74 o   58.557   4.6182   35.765   4.7101   35.659   5.5030   36.054   9.1086   58.786   4.7407   58.329   7.9269 0.000000 0.000000 
1 1 1    6    0   75 o   36.727   7.4031   19.338   4.1658   20.856   4.6973   13.746   9.0152   44.318   5.4344   29.137   13.773 0.000000 0.000000 
1 1 1    6    0   76 o   39.566   6.5950   18.569   4.5146   20.680   6.7244   16.838   6.0915   41.985   9.1497   37.147   9.5005 -0.000000 0.000000 
1 1 1    6    0   77 o   21.955   8.0875   7.4730   4.6079   5.6588   6.1173   9.8526   7.0060   19.192   10.748   24.718   12.087 0.000000 0.000000 
1 1 1    6    0   78 f   20.915   7.9907   7.0338   4.5799   7.0929   6.0716   6.9557   6.9759   20.966   11.034   20.865   11.561 0.000000 0.000000 
1 1 1    6    0   79 o   34.487   7.4254   16.025   4.5229   18.028   5.9282   13.234   6.9965   39.169   8.6661   29.806   12.060 0.000000 0.000000 
1 1 1    6    0   80 o   34.004   6.3184   17.141   4.7986   27.405   6.3520   3.4974   7.3238   50.436   6.4681   17.572   10.856 0.000000 0.000000 
1 1 1    6    0   81 o   44.258   6.5145   23.759   4.8866   19.187   7.4827   27.158   6.4525   38.460   11.217   50.056   6.6284 -0.000000 0.000000 
1 1 1    6    0   82 o   45.414   7.0465   26.615   5.2819   34.673   7.1204   16.757   7.8761   56.899   6.3965   33.929   12.558 0.000000 0.000000 
1 1 1    6    0   83 o   13.620   6.6805  -4.5603   5.9209  -2.2085   7.4093  -8.7156   9.8486   13.768   9.3461   13.472   9.5482 0.000000 0.000000 
1 1 1    6    0   84 o   82.759   6.3167   72.581   9.5458   83.479   17.283   67.797   11.451   85.925   10.305   79.594   7.3088 -0.000000 0.000000 
1 1 1    6    0   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    0   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1    0 o   26.107   5.2868   8.8953   2.6055   4.9497   3.8287   12.299   3.5559   18.281   8.9362   33.934   5.6521 -0.000000 0.000000 
1 1 1    6    1    1 o  337.892   2.6188  1142.66   17.697  1144.47   25.068  1140.86   24.988  338.160   3.7065  337.625   3.7006 0.5343933 5.237576 
1 1 1    6    1    2 o  232.094   1.8409  538.764   8.5434  532.435   11.945  545.393   12.225  230.699   2.5888  233.488   2.6178 -2.789322 3.681702 
1 1 1    6    1    3 o   68.579   1.4500   47.081   1.9862   44.266   2.8067   49.905   2.8112   66.524   2.1095   70.635   1.9900 -4.111069 2.900021 
1 1 1    6    1    4 o  138.963   1.2945  193.151   3.5976  194.458   5.0796  191.836   5.0960  139.435   1.8215  138.491   1.8398 0.9436035 2.588995 
1 1 1    6    1    5 o  163.149   1.3963  266.150   4.5553  262.168   6.3636  270.334   6.5236  161.898   1.9653  164.400   1.9841 -2.501846 2.792658 
1 1 1    6    1    6 o  340.895   2.6418  1162.96   18.011  1166.74   25.551  1159.23   25.393  341.445   3.7415  340.345   3.7305 1.100403 5.283517 
1 1 1    6    1    7 o   99.681   1.2715   99.368   2.5348  100.678   3.6080   98.092   3.5618  100.330   1.7981   99.033   1.7983 1.297081 2.543022 
1 1 1    6    1    8 o  217.186   1.7403  471.819   7.5591  474.476   10.743  469.215   10.638  217.792   2.4663  216.581   2.4559 1.210587 3.480576 
1 1 1    6    1    9 o  140.556   1.3075  197.550   3.6737  198.806   5.2894  196.379   5.1061  140.987   1.8758  140.124   1.8220 0.8624268 2.615043 
1 1 1    6    1   10 o  247.478   1.9560  612.479   9.6791  604.653   13.517  620.715   13.867  245.857   2.7489  249.100   2.7834 -3.242966 3.911978 
1 1 1    6    1   11 o   63.210   1.5912   39.970   2.0107   38.527   2.8370   41.426   2.8503   62.064   2.2855   64.357   2.2144 -2.293182 3.182333 
1 1 1    6    1   12 o  280.445   2.1941  786.650   12.305  794.382   17.562  779.192   17.247  281.798   3.1160  279.092   3.0898 2.706512 4.388227 
1 1 1    6    1   13 o   54.691   1.7609   29.831   1.9228   32.345   2.7991   27.585   2.6458   56.867   2.4611   52.516   2.5190 4.350700 3.521710 
1 1 1    6    1   14 o  174.070   1.4745  302.995   5.1326  300.167   7.1885  305.936   7.3309  173.241   2.0747  174.898   2.0957 -1.656860 2.948989 
1 1 1    6    1   15 o  199.853   1.6348  399.464   6.5342  397.678   9.2012  401.280   9.2807  199.403   2.3072  200.304   2.3167 -0.9008179 3.269567 
1 1 1    6    1   16 o  490.388   3.7784  2406.70   37.056  2420.67   52.700  2393.03   52.114  491.795   5.3579  488.981   5.3288 2.813904 7.556701 
1 1 1    6    1   17 o   35.158   2.7895   12.368   1.9612   12.243   2.7841   12.491   2.7633   34.982   3.9793   35.334   3.9102 -0.3527222 5.578963 
1 1 1    6    1   18 o  364.591   2.8229  1329.84   20.583  1322.29   28.945  1337.56   29.276  363.546   3.9809  365.637   4.0034 -2.091400 5.645763 
1 1 1    6    1   19 o  246.383   1.9564  607.048   9.6389  614.484   13.790  599.943   13.479  247.858   2.7818  244.908   2.7518 2.949707 3.912861 
1 1 1    6    1   20 o   69.755   1.6008   48.666   2.2332   48.255   3.1574   49.078   3.1590   69.460   2.2728   70.050   2.2548 -0.5901871 3.201547 
1 1 1    6    1   21 o  221.788   1.7923  491.981   7.9502  495.011   11.289  489.000   11.198  222.465   2.5373  221.111   2.5322 1.354645 3.584667 
1 1 1    6    1   22 o  332.851   2.5884  1108.38   17.231  1106.59   24.338  1110.18   24.399  332.582   3.6590  333.121   3.6621 -0.5396118 5.176825 
1 1 1    6    1   23 o   94.433   1.3816   89.149   2.6088   91.081   3.7387   87.315   3.6421   95.430   1.9589   93.436   1.9490 1.993591 2.763274 
1 1 1    6    1   24 f  470.840   3.6326  2218.93   34.206  2232.48   48.659  2205.69   48.094  472.260   5.1517  469.420   5.1227 2.840271 7.265131 
1 1 1    6    1   25 o  292.852   2.2976  857.988   13.457  857.591   19.013  858.387   19.050  292.784   3.2470  292.920   3.2517 -0.1357727 4.595280 
1 1 1    6    1   26 o  338.112   2.6339  1143.86   17.811  1141.36   25.127  1146.38   25.251  337.741   3.7198  338.483   3.7300 -0.7417603 5.267864 
1 1 1    6    1   27 o  429.331   3.3201  1844.98   28.508  1845.93   40.318  1844.03   40.315  429.442   4.6943  429.221   4.6963 0.2212830 6.640117 
1 1 1    6    1   28 o  255.684   2.3572  652.295   12.029  628.131   16.393  680.492   17.708  250.568   3.2711  260.799   3.3950 -10.23026 4.714407 
1 1 1    6    1   29 o  187.245   1.6098  350.686   6.0285  353.395   8.5394  347.994   8.5118  187.967   2.2715  186.525   2.2817 1.442123 3.219611 
1 1 1    6    1   30 f  102.223   1.4699  104.483   3.0046  102.615   4.2021  106.438   4.2979  101.288   2.0743  103.158   2.0832 -1.869392 2.939768 
1 1 1    6    1   31 o  128.319   1.8425  165.996   4.6262  158.250   7.2518  171.312   6.0075  125.770   2.8829  130.868   2.2952 -5.097977 3.685032 
1 1 1    6    1   32 o  227.268   2.1449  515.471   9.7316  537.519   14.294  496.421   13.286  231.784   3.0835  222.751   2.9824 9.033386 4.289773 
1 1 1    6    1   33 o  403.309   3.1348  1628.37   25.286  1623.37   35.635  1633.44   35.885  402.686   4.4246  403.932   4.4420 -1.245544 6.269628 
1 1 1    6    1   34 o  283.116   2.2601  802.014   12.797  798.951   18.002  805.144   18.195  282.570   3.1854  283.661   3.2071 -1.091766 4.520207 
1 1 1    6    1   35 o  256.010   2.0770  655.721   10.634  661.221   15.150  650.381   14.929  257.067   2.9467  254.952   2.9278 2.114960 4.153940 
1 1 1    6    1   36 f  274.429   2.2100  753.612   12.129  759.018   17.258  748.334   17.051  275.401   3.1332  273.457   3.1177 1.944153 4.420021 
1 1 1    6    1   37 o  102.660   1.6438  105.323   3.3729  100.436   4.6880  110.567   4.8565  100.194   2.3394  105.127   2.3098 -4.932838 3.287589 
1 1 1    6    1   38 o  348.271   2.7393  1214.76   19.080  1218.69   27.059  1210.87   26.908  348.832   3.8785  347.711   3.8694 1.120941 5.478605 
1 1 1    6    1   39 o  134.648   1.5172  181.371   4.0855  184.657   5.8157  178.168   5.7405  135.852   2.1405  133.443   2.1509 2.408630 3.034475 
1 1 1    6    1   40 o   35.178   3.6872   12.397   2.5918   11.698   3.5935   13.155   3.7416   34.145   5.2621   36.211   5.1665 -2.065540 7.374431 
1 1 1    6    1   41 o  203.858   1.7589  415.834   7.1705  411.831   10.049  419.986   10.235  202.859   2.4768  204.857   2.4980 -1.997284 3.517787 
1 1 1    6    1   42 o  135.231   1.5052  182.982   4.0695  182.912   5.6813  183.057   5.8320  135.206   2.1010  135.257   2.1559 -0.5125427E-01 3.010330 
1 1 1    6    1   43 o  122.645   1.4852  150.546   3.6423  153.197   5.1305  147.853   5.1717  123.734   2.0732  121.555   2.1273 2.178955 2.970435 
1 1 1    6    1   44 o  128.135   1.4770  164.262   3.7846  168.417   5.3918  160.227   5.3136  129.732   2.0780  126.537   2.0996 3.194824 2.954097 
1 1 1    6    1   45 o  133.060   1.4832  177.180   3.9468  180.072   5.5900  174.304   5.5733  134.143   2.0836  131.977   2.1115 2.167053 2.966429 
1 1 1    6    1   46 o   57.965   2.1441   33.748   2.4714   32.654   3.6637   34.662   3.3478   57.095   3.2085   58.834   2.8452 -1.739445 4.288248 
1 1 1    6    1   47 o  170.089   1.5756  289.476   5.3591  285.421   7.4985  293.711   7.6620  168.872   2.2202  171.305   2.2363 -2.433792 3.151262 
1 1 1    6    1   48 o   37.689   3.2695   14.241   2.4591   15.616   3.5475   12.970   3.4118   39.441   4.4972   35.937   4.7469 3.504330 6.538927 
1 1 1    6    1   49 o   70.782   1.8059   50.158   2.5560   48.792   3.5907   51.560   3.6393   69.805   2.5720   71.759   2.5358 -1.953857 3.611796 
1 1 1    6    1   50 o   46.490   2.6295   21.882   2.4165   18.304   3.4514   25.323   3.3845   42.714   4.0402   50.265   3.3666 -7.551643 5.259048 
1 1 1    6    1   51 o  121.773   1.4357  148.427   3.4963  149.647   4.9260  147.188   4.9631  122.278   2.0143  121.268   2.0463 1.010376 2.871369 
1 1 1    6    1   52 o  129.240   1.4499  167.192   3.7477  165.762   5.2965  168.626   5.3035  128.686   2.0579  129.794   2.0431 -1.107819 2.899848 
1 1 1    6    1   53 o  127.319   1.4333  162.228   3.6493  165.029   5.1968  159.503   5.1257  128.403   2.0236  126.235   2.0302 2.168503 2.866504 
1 1 1    6    1   54 o  152.439   1.4939  232.617   4.5543  233.934   6.4751  231.328   6.4069  152.865   2.1179  152.012   2.1074 0.8530579 2.987726 
1 1 1    6    1   55 o   98.796   1.5080   97.682   2.9792   95.190   4.1719  100.276   4.2557   97.510   2.1392  100.081   2.1261 -2.571671 3.016060 
1 1 1    6    1   56 o   24.351   4.3791   6.0731   2.3231   9.7888   3.3126   2.4770   3.2589   30.691   5.6049   18.011   6.7298 12.68023 8.758116 
1 1 1    6    1   57 o   66.624   1.8770   44.465   2.5009   44.000   3.5098   44.944   3.5645   66.270   2.6481   66.977   2.6610 -0.7066803 3.754089 
1 1 1    6    1   58 o  141.643   1.4592  200.772   4.1326  197.572   5.7607  204.166   5.9319  140.481   2.0503  142.804   2.0769 -2.322998 2.918495 
1 1 1    6    1   59 o  216.278   1.8207  468.646   7.8753  471.333   11.175  465.995   11.100  216.893   2.5761  215.662   2.5736 1.231155 3.641358 
1 1 1    6    1   60 o  158.533   1.5278  251.712   4.8433  251.904   6.7897  251.513   6.9107  158.597   2.1406  158.470   2.1804 0.1274567 3.055536 
1 1 1    6    1   61 o  125.830   1.4447  158.355   3.6331  153.363   5.0212  163.841   5.2633  123.752   2.0287  127.908   2.0575 -4.155205 2.889448 
1 1 1    6    1   62 o   15.887   4.5715   0.6239   2.3616  -1.0396   3.2908   2.3906   3.3912   13.727   6.0716   18.046   6.8360 -4.318838 9.143041 
1 1 1    6    1   63 o  112.076   1.6107  127.187   3.5451  133.785   4.6667  118.185   5.4512  115.573   2.0190  108.578   2.5103 6.994446 3.221430 
1 1 1    6    1   64 o   21.394   4.9647   4.5040   2.4526   4.3942   3.4739   4.6131   3.4630   21.216   7.0267   21.571   7.0157 -0.3549767 9.929453 
1 1 1    6    1   65 o   18.939   4.8886   2.9486   2.4267   3.7463   3.5163   2.2230   3.3533   20.191   7.0549   17.688   6.7692 2.502617 9.777159 
1 1 1    6    1   66 o   82.443   1.6534   68.025   2.7234   71.123   3.9628   65.252   3.7489   84.217   2.3527   80.669   2.3236 3.548500 3.306746 
1 1 1    6    1   67 o   34.750   3.5668   12.289   2.4702   13.268   3.4614   11.274   3.5263   36.189   4.7824   33.311   5.2931 2.877949 7.133561 
1 1 1    6    1   68 o   45.196   2.8924   20.910   2.5789   23.920   3.5646   17.604   3.7355   48.700   3.6598   41.691   4.4800 7.009453 5.784842 
1 1 1    6    1   69 o   35.822   3.7714   13.421   2.5946   15.539   3.6033   11.140   3.7392   39.141   4.6029   32.504   5.9754 6.637165 7.542730 
1 1 1    6    1   70 o   39.749   3.4026   16.079   2.7017   15.980   3.7250   16.189   3.9244   39.637   4.6990   39.862   4.9224 -0.2253761 6.805200 
1 1 1    6    1   71 o   27.790   4.8694   8.3494   2.6993   7.5983   3.8146   9.1027   3.8201   26.520   7.0635   29.060   6.7044 -2.539993 9.738722 
1 1 1    6    1   72 o   50.250   3.0067   25.737   3.0084   26.159   4.0879   25.239   4.4434   50.745   4.0279   49.756   4.4652 0.9888954 6.013475 
1 1 1    6    1   73 o   73.088   2.2282   54.522   3.2241   59.788   4.4123   48.489   4.7228   76.979   2.8659   69.196   3.4126 7.782692 4.456360 
1 1 1    6    1   74 o   42.922   4.1232   18.905   3.1069   18.650   3.6092   19.637   6.1054   42.751   4.2212   43.092   7.0841 -0.3408966 8.246390 
1 1 1    6    1   75 f   65.600   2.9019   44.232   3.3779   44.589   3.9651   43.288   6.4499   66.405   2.9855   64.795   4.9771 1.610146 5.803877 
1 1 1    6    1   76 o   43.208   4.5632   20.995   3.3319   22.410   3.9539   17.527   6.1883   46.797   4.2246   39.619   8.0897 7.178116 9.126306 
1 1 1    6    1   77 o   59.196   2.9579   36.061   3.4759   37.783   4.7138   34.008   5.1459   60.851   3.8732   57.541   4.4716 3.310726 5.915816 
1 1 1    6    1   78 o   65.600   2.5216   43.821   3.3073   45.129   4.7456   42.585   4.6118   66.552   3.5654   64.648   3.5668 1.903954 5.043217 
1 1 1    6    1   79 o   59.687   2.8475   36.444   3.3625   43.697   4.8636   29.804   4.6538   65.477   3.7140   53.898   4.3173 11.57941 5.694976 
1 1 1    6    1   80 o   30.976   5.1826   10.785   3.2444   7.1059   4.5600   14.557   4.6171   25.397   8.0310   36.554   6.5528 -11.15689 10.36513 
1 1 1    6    1   81 o   44.601   4.3191   20.298   3.7703   17.548   4.7685   24.886   6.1583   40.819   5.8411   48.383   6.3641 -7.563869 8.638284 
1 1 1    6    1   82 o   21.540   5.5506   3.3876   3.5463   8.1908   4.9199  -1.8065   5.1162   26.828   8.3157   16.253   7.3543 10.57509 11.10120 
1 1 1    6    1   83 f   28.456   6.4260   9.2112   4.2239   11.422   5.8623   6.8241   6.0911   31.340   8.9225   25.572   9.2499 5.767136 12.85196 
1 1 1    6    1   84 o   66.310   8.0732   48.969   10.707   48.969   10.707  ?   ?    66.310   8.0732  ?   ?       ?      ? 
1 1 1    6    1   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    1   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2    0 o  207.630   2.3674  431.544   9.8251  428.317   13.836  434.828   13.954  206.846   3.3465  208.413   3.3496 -0.000000 0.000000 
1 1 1    6    2    1 o  241.097   1.9034  581.498   9.1780  582.950   12.998  580.054   12.962  241.397   2.6922  240.797   2.6914 0.6002655 3.806787 
1 1 1    6    2    2 f  225.731   1.7989  509.592   8.1197  503.376   11.353  516.102   11.617  224.323   2.5306  227.140   2.5573 -2.817169 3.597723 
1 1 1    6    2    3 o  220.899   1.7669  488.106   7.8058  490.635   11.079  485.614   10.999  221.467   2.5014  220.331   2.4961 1.135849 3.533716 
1 1 1    6    2    4 o  383.656   2.9637  1473.19   22.740  1469.00   32.065  1477.44   32.256  383.106   4.1849  384.205   4.1977 -1.098389 5.927389 
1 1 1    6    2    5 o  108.611   1.2190  117.969   2.6479  116.320   3.7240  119.655   3.7656  107.844   1.7266  109.379   1.7214 -1.535461 2.438069 
1 1 1    6    2    6 o  356.095   2.7567  1268.93   19.633  1270.67   27.808  1267.20   27.722  356.338   3.9020  355.852   3.8952 0.4858398 5.513449 
1 1 1    6    2    7 o  179.111   1.4976  320.816   5.3640  317.633   7.5136  324.124   7.6602  178.205   2.1081  180.017   2.1276 -1.811508 2.995165 
1 1 1    6    2    8 o  314.252   2.4436  988.000   15.358  992.565   21.812  983.511   21.628  314.972   3.4625  313.532   3.4491 1.439240 4.887216 
1 1 1    6    2    9 o  521.378   4.0136  2721.53   41.850  2703.10   58.782  2740.46   59.595  519.591   5.6566  523.165   5.6956 -3.573853 8.027235 
1 1 1    6    2   10 o  487.698   3.7564  2380.53   36.635  2357.75   51.317  2404.22   52.317  485.321   5.2869  490.075   5.3376 -4.754425 7.512743 
1 1 1    6    2   11 o  244.004   1.9346  595.415   9.4395  601.654   13.493  589.435   13.210  245.255   2.7509  242.752   2.7209 2.502609 3.869195 
1 1 1    6    2   12 o  268.835   2.1125  722.930   11.358  723.664   16.058  722.196   16.069  268.972   2.9851  268.699   2.9901 0.2730713 4.225067 
1 1 1    6    2   13 o  311.725   2.4255  972.072   15.122  971.739   21.368  972.407   21.402  311.672   3.4280  311.779   3.4322 -0.1069946 4.850945 
1 1 1    6    2   14 o  152.278   1.3647  231.828   4.1551  235.487   5.9587  228.364   5.7969  153.447   1.9416  151.109   1.9181 2.338440 2.729300 
1 1 1    6    2   15 o  493.346   3.7992  2435.99   37.487  2435.55   53.007  2436.43   53.021  493.302   5.3727  493.391   5.3731 -0.8901978E-01 7.598452 
1 1 1    6    2   16 f  432.248   3.3346  1869.58   28.827  1877.20   40.926  1862.07   40.611  433.121   4.7246  431.374   4.7071 1.747284 6.669243 
1 1 1    6    2   17 o  429.085   3.3116  1842.00   28.415  1862.86   40.626  1822.02   39.756  431.462   4.7080  426.709   4.6585 4.753021 6.623182 
1 1 1    6    2   18 f  352.104   2.7305  1240.33   19.228  1235.91   27.096  1244.81   27.291  351.473   3.8546  352.735   3.8685 -1.262085 5.461065 
1 1 1    6    2   19 o  224.579   1.8090  504.369   8.1243  509.891   11.606  499.064   11.376  225.784   2.5703  223.374   2.5464 2.409378 3.618063 
1 1 1    6    2   20 o  259.624   2.0536  674.222   10.663  676.290   15.111  672.170   15.049  260.021   2.9058  259.228   2.9027 0.7930908 4.107260 
1 1 1    6    2   21 o  548.796   4.2255  3015.14   46.377  3000.34   65.268  3030.24   65.912  547.437   5.9613  550.155   5.9903 -2.718323 8.451039 
1 1 1    6    2   22 o  390.205   3.0200  1523.46   23.567  1532.68   33.523  1514.45   33.138  391.372   4.2827  389.039   4.2590 2.333008 6.039952 
1 1 1    6    2   23 o  224.121   1.8164  502.419   8.1417  503.983   11.540  500.870   11.488  224.468   2.5706  223.774   2.5669 0.6941071 3.632750 
1 1 1    6    2   24 o  230.965   2.0073  532.341   9.1584  541.683   14.158  525.619   12.009  232.698   3.0422  229.232   2.6195 3.465454 4.014542 
1 1 1    6    2   25 o  212.692   1.7428  452.467   7.4133  455.648   10.541  449.354   10.428  213.432   2.4694  211.953   2.4600 1.478790 3.485617 
1 1 1    6    2   26 o  316.923   2.4790  1004.91   15.712  1001.91   22.139  1007.95   22.303  316.447   3.4981  317.399   3.5134 -0.9519653 4.957907 
1 1 1    6    2   27 o  401.451   3.1107  1612.95   24.976  1611.70   35.281  1614.20   35.361  401.296   4.3959  401.607   4.4024 -0.3108215 6.221388 
1 1 1    6    2   28 o  356.490   2.7759  1271.70   19.791  1272.65   28.001  1270.77   27.978  356.621   3.9258  356.358   3.9256 0.2631836 5.551763 
1 1 1    6    2   29 o   59.458   2.0623   35.376   2.4518   34.779   3.4876   35.960   3.4474   58.961   2.9575   59.955   2.8750 -0.9939995 4.124594 
1 1 1    6    2   30 f  305.874   2.4108  936.028   14.747  944.484   21.029  927.846   20.685  307.233   3.4223  304.516   3.3964 2.716705 4.821601 
1 1 1    6    2   31 o   98.871   1.5679   97.723   3.0989  102.140   4.4367   93.516   4.3302  101.051   2.1953   96.690   2.2392 4.360573 3.135827 
1 1 1    6    2   32 o  105.393   1.5286  110.964   3.2198  105.947   4.4668  116.389   4.6454  102.917   2.1701  107.870   2.1533 -4.952469 3.057110 
1 1 1    6    2   33 o  369.491   2.8844  1366.52   21.315  1374.29   30.295  1358.91   29.994  370.529   4.0881  368.453   4.0702 2.076477 5.768842 
1 1 1    6    2   34 o  147.534   1.5268  217.689   4.5047  214.460   6.3207  221.022   6.4219  146.422   2.1584  148.646   2.1601 -2.223343 3.053637 
1 1 1    6    2   35 o   66.034   2.1599   43.689   2.8482   41.091   4.0410   46.253   4.0150   64.079   3.1532   67.988   2.9527 -3.909172 4.319830 
1 1 1    6    2   36 o  145.339   1.5450  211.316   4.4906  211.406   6.3158  211.225   6.3862  145.370   2.1723  145.307   2.1975 0.6285095E-01 3.089967 
1 1 1    6    2   37 f   50.703   2.7220   25.752   2.7554   27.760   3.9266   23.803   3.8674   52.653   3.7288   48.752   3.9664 3.900467 5.443907 
1 1 1    6    2   38 o  143.128   1.5133  204.956   4.3319  206.613   6.1433  203.318   6.1092  143.703   2.1375  142.553   2.1428 1.150452 3.026619 
1 1 1    6    2   39 o  209.924   1.8021  441.029   7.5661  440.980   10.661  441.078   10.739  209.913   2.5395  209.935   2.5577 -0.2206421E-01 3.604291 
1 1 1    6    2   40 o   43.785   2.9724   19.198   2.6017   18.420   3.6264   20.023   3.7348   42.872   4.2294   44.699   4.1777 -1.827152 5.944823 
1 1 1    6    2   41 o   61.738   2.1974   38.512   2.6882   42.930   3.7187   33.676   3.8906   65.487   2.8393   57.989   3.3546 7.497780 4.394858 
1 1 1    6    2   42 o  133.775   1.4951  179.081   3.9999  181.498   5.6516  176.656   5.6617  134.680   2.0982  132.870   2.1305 1.810074 2.990232 
1 1 1    6    2   43 o  219.793   1.8542  483.587   8.1510  482.496   11.500  484.688   11.554  219.544   2.6192  220.042   2.6254 -0.4977264 3.708497 
1 1 1    6    2   44 o  239.001   1.9747  571.749   9.4366  564.882   13.159  579.018   13.540  237.527   2.7701  240.476   2.8152 -2.948914 3.949472 
1 1 1    6    2   45 o  169.478   1.5777  287.465   5.3476  288.046   7.5580  286.883   7.5673  169.650   2.2275  169.307   2.2348 0.3431244 3.155339 
1 1 1    6    2   46 o   98.973   1.5085   98.033   2.9859   98.218   4.2128   97.847   4.2328   99.067   2.1262   98.879   2.1404 0.1876144 3.016979 
1 1 1    6    2   47 o  198.231   1.7207  393.370   6.8218  397.988   9.6661  388.788   9.6290  199.391   2.4239  197.071   2.4430 2.319702 3.441468 
1 1 1    6    2   48 o  152.115   1.4974  231.599   4.5556  232.736   6.4337  230.456   6.4514  152.490   2.1095  151.740   2.1258 0.7496185 2.994870 
1 1 1    6    2   49 o   88.162   1.5799   77.798   2.7854   76.162   3.9236   79.461   3.9550   87.227   2.2491   89.097   2.2195 -1.870171 3.159808 
1 1 1    6    2   50 o  159.620   1.5150  254.972   4.8351  256.897   6.9305  253.147   6.7487  160.205   2.1630  159.034   2.1218 1.170883 3.029954 
1 1 1    6    2   51 o   75.878   1.7253   57.649   2.6182   58.132   3.7114   57.170   3.6941   76.195   2.4355   75.561   2.4445 0.6334991 3.450624 
1 1 1    6    2   52 o  161.027   1.5275  259.571   4.9194  260.172   6.9715  258.975   6.9428  161.212   2.1622  160.841   2.1583 0.3708344 3.055054 
1 1 1    6    2   53 o  184.901   1.8896  342.366   6.9830  344.766   10.078  340.150   9.6844  185.519   2.7163  184.283   2.6276 1.235733 3.779206 
1 1 1    6    2   54 o  169.445   1.5665  287.458   5.3085  286.156   7.4758  288.783   7.5394  169.059   2.2110  169.832   2.2197 -0.7732239 3.132955 
1 1 1    6    2   55 o  150.498   1.4854  226.652   4.4699  222.330   6.2415  231.203   6.4044  149.027   2.0941  151.970   2.1071 -2.943512 2.970728 
1 1 1    6    2   56 o  127.626   1.4386  162.967   3.6702  160.380   5.0958  165.756   5.2907  126.575   2.0129  128.676   2.0558 -2.101173 2.877217 
1 1 1    6    2   57 o   94.186   1.5132   88.704   2.8482   91.633   4.1307   86.049   3.9327   95.665   2.1589   92.707   2.1210 2.958771 3.026495 
1 1 1    6    2   58 o   56.013   2.1838   31.486   2.4439   32.732   3.4317   30.204   3.4813   57.142   3.0027   54.884   3.1716 2.258549 4.367530 
1 1 1    6    2   59 o  169.041   1.5631  286.157   5.2838  285.155   7.4061  287.197   7.5407  168.741   2.1945  169.341   2.2265 -0.5995941 3.126200 
1 1 1    6    2   60 o  120.060   1.4534  144.336   3.4896  145.000   4.9733  143.692   4.8975  120.331   2.0665  119.788   2.0442 0.5421753 2.906801 
1 1 1    6    2   61 o   81.965   1.6791   67.321   2.7523   68.271   3.8895   66.369   3.8951   82.546   2.3560   81.385   2.3930 1.160477 3.358129 
1 1 1    6    2   62 o   87.746   1.6169   77.136   2.8373   78.392   4.0344   75.907   3.9910   88.453   2.2805   87.039   2.2926 1.414284 3.233748 
1 1 1    6    2   63 o   76.503   1.7527   58.595   2.6785   54.682   3.7203   62.807   3.8595   73.852   2.5188   79.155   2.4379 -5.303551 3.505388 
1 1 1    6    2   64 o   40.505   3.0422   16.548   2.4622   15.658   3.4651   17.456   3.4994   39.396   4.3977   41.613   4.2047 -2.216362 6.084328 
1 1 1    6    2   65 o   79.343   1.7212   63.162   2.7293   60.236   3.8520   66.112   3.8676   77.493   2.4854   81.194   2.3817 -3.701691 3.442305 
1 1 1    6    2   66 o   14.472   4.4486  -0.8883   2.4735   0.8535   3.4693  -2.6889   3.5275   16.118   6.6503   12.827   5.9105 3.290875 8.897236 
1 1 1    6    2   67 o  102.401   1.5528  105.203   3.1788  106.569   4.4472  103.776   4.5454  103.086   2.1570  101.715   2.2344 1.370567 3.105668 
1 1 1    6    2   68 o   20.005   5.0292   3.5289   2.5485   2.6104   3.5060   4.5578   3.7109   18.422   6.9589   21.587   7.2624 -3.165382 10.05831 
1 1 1    6    2   69 o  127.888   1.5387  164.043   3.9330  162.610   5.4530  165.597   5.6781  127.313   2.1416  128.464   2.2100 -1.150734 3.077395 
1 1 1    6    2   70 o   36.257   3.8610   13.430   2.7809   13.181   3.7090   13.750   4.2028   35.919   5.1629   36.595   5.7423 -0.6757774 7.722016 
1 1 1    6    2   71 o   40.999   4.6117   20.248   2.9200   22.476   3.3630   13.424   5.8857   47.139   3.5671   34.859   8.5056 12.27981 9.223334 
1 1 1    6    2   72 o   42.571   3.9686   17.507   3.0669   16.006   3.5806   21.642   5.9424   39.598   4.5212   45.545   6.5237 -5.947002 7.937260 
1 1 1    6    2   73 o   87.548   2.2743   79.745   3.5173   82.492   4.1456   72.684   6.6456   90.562   2.2888   84.534   3.9307 6.028549 4.548523 
1 1 1    6    2   74 o   17.447   5.0945   0.5918   3.1781   3.6074   3.7322  -7.3617   6.0611   19.902   7.2365   14.992   7.1727 4.909565 10.18895 
1 1 1    6    2   75 o   20.627   5.7345   2.6163   3.1388   1.6572   3.6653   5.2541   6.0787   17.136   6.9178   24.119   9.1477 -6.983345 11.46896 
1 1 1    6    2   76 o   70.112   2.7678   48.547   3.3462   47.058   3.8318   53.330   6.8677   68.251   2.8071   71.973   4.7710 -3.721802 5.535553 
1 1 1    6    2   77 o   26.208   5.6058   8.1033   3.1477   9.3668   3.6046   4.0450   6.4599   29.273   6.3358   23.143   9.2497 6.129719 11.21160 
1 1 1    6    2   78 o   37.333   5.1163   16.580   3.1137   17.767   3.5640   12.754   6.3997   41.589   4.2847   33.077   9.2922 8.512497 10.23252 
1 1 1    6    2   79 o   27.442   5.3072   7.4724   3.3552   2.2901   4.4609   14.223   5.0914   19.035   7.6537   35.848   7.3543 -16.81215 10.61441 
1 1 1    6    2   80 o   42.823   3.7388   19.125   3.1986   19.661   4.4660   18.561   4.5834   43.488   5.1347   42.158   5.4359 1.330639 7.477639 
1 1 1    6    2   81 o  123.228   1.7567  153.543   4.3241  158.880   6.0400  147.932   6.1934  125.465   2.4071  120.992   2.5594 4.472710 3.513487 
1 1 1    6    2   82 o   96.144   2.1540   93.858   4.1313   93.778   5.6439   93.950   6.0637   96.152   2.9349   96.135   3.1537 0.1708984E-01 4.308084 
1 1 1    6    2   83 o   25.104   6.8956   5.8770   4.8491   6.2466   6.0208   5.1947   8.1807   24.828   9.1731   25.379   10.298 -0.5516491 13.79126 
1 1 1    6    2   84 o   57.802   6.9809   36.246   8.0702   36.246   8.0702  ?   ?    57.802   6.9809  ?   ?       ?      ? 
1 1 1    6    2   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    2   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3    0 o  246.162   2.7539  606.382   13.547  597.709   18.899  615.548   19.429  244.353   3.8693  247.972   3.9198 -0.000000 0.000000 
1 1 1    6    3    1 f  188.089   1.5516  353.842   5.8367  354.302   8.2605  353.384   8.2483  188.211   2.1945  187.967   2.1941 0.2437897 3.103182 
1 1 1    6    3    2 o  460.162   3.5457  2119.56   32.632  2120.42   46.157  2118.70   46.140  460.255   5.0143  460.069   5.0144 0.1863403 7.091382 
1 1 1    6    3    3 o  232.017   1.8432  538.413   8.5524  534.532   12.014  542.400   12.177  231.170   2.5986  232.864   2.6146 -1.694778 3.686314 
1 1 1    6    3    4 o  356.895   2.7626  1274.27   19.717  1262.20   27.629  1286.80   28.146  355.174   3.8895  358.617   3.9242 -3.442261 5.525167 
1 1 1    6    3    5 o   91.424   1.2610   83.591   2.3055   84.902   3.2681   82.292   3.2529   92.137   1.7735   90.710   1.7930 1.427216 2.521951 
1 1 1    6    3    6 o  172.385   1.4610  297.191   5.0368  294.783   7.0863  299.649   7.1606  171.680   2.0638  173.091   2.0684 -1.411301 2.921956 
1 1 1    6    3    7 o   93.031   1.2694   86.638   2.3596   82.895   3.3556   90.300   3.3187   91.041   1.8429   95.022   1.7463 -3.980392 2.538875 
1 1 1    6    3    8 o  270.310   2.1204  730.761   11.462  738.273   16.373  723.540   16.051  271.672   3.0133  268.948   2.9841 2.723663 4.240849 
1 1 1    6    3    9 o  184.450   1.6697  338.955   6.0665  332.876   7.8871  347.761   9.4930  182.436   2.1616  186.465   2.5455 -4.028946 3.339499 
1 1 1    6    3   10 o  559.002   4.3006  3128.30   48.081  3134.13   68.133  3122.51   67.860  559.520   6.0885  558.484   6.0754 1.036499 8.601225 
1 1 1    6    3   11 o  210.027   1.7019  441.155   7.1483  438.207   10.040  444.186   10.180  209.316   2.3983  210.739   2.4152 -1.423019 3.403708 
1 1 1    6    3   12 o  245.968   1.9487  605.123   9.5862  602.921   13.504  607.359   13.610  245.517   2.7502  246.419   2.7616 -0.9018402 3.897430 
1 1 1    6    3   13 o  469.149   3.6169  2202.63   33.936  2213.95   48.229  2191.53   47.760  470.342   5.1270  467.956   5.1030 2.385559 7.233719 
1 1 1    6    3   14 o  649.883   4.9991  4229.76   64.974  4247.88   92.274  4211.95   91.506  651.261   7.0843  648.505   7.0552 2.755859 9.998103 
1 1 1    6    3   15 o   82.298   1.8659   62.220   2.8967   52.382   3.4644   85.079   5.2810   72.369   2.3936   92.227   2.8631 -19.85767 3.731808 
1 1 1    6    3   16 o  339.017   2.6320  1149.51   17.842  1164.77   25.552  1134.98   24.925  341.212   3.7443  336.822   3.7000 4.390137 5.264014 
1 1 1    6    3   17 f   55.407   1.8658   30.753   2.0642   28.945   2.9363   32.519   2.9023   53.794   2.7292   57.020   2.5450 -3.225666 3.731688 
1 1 1    6    3   18 o  371.575   2.8784  1381.40   21.391  1384.92   30.321  1377.92   30.181  372.046   4.0749  371.105   4.0664 0.9408875 5.756805 
1 1 1    6    3   19 o  120.286   1.2926  144.674   3.1090  146.052   4.4493  143.360   4.3460  120.845   1.8409  119.727   1.8150 1.118652 2.585157 
1 1 1    6    3   20 o  159.433   1.4236  254.224   4.5394  253.690   6.4155  254.760   6.4240  159.266   2.0141  159.601   2.0125 -0.3356781 2.847238 
1 1 1    6    3   21 o  192.119   1.5998  369.164   6.1472  369.509   8.6984  368.820   8.6885  192.208   2.2628  192.029   2.2623 0.1791534 3.199696 
1 1 1    6    3   22 o  253.366   2.0132  642.096   10.201  638.189   14.327  646.112   14.527  252.584   2.8361  254.147   2.8580 -1.562378 4.026361 
1 1 1    6    3   23 o  155.308   1.4201  241.209   4.4107  238.752   6.1819  243.756   6.2950  154.503   2.0006  156.114   2.0162 -1.610519 2.840281 
1 1 1    6    3   24 o  366.140   2.8484  1341.51   20.858  1340.24   29.453  1342.78   29.543  365.967   4.0241  366.313   4.0324 -0.3465881 5.696803 
1 1 1    6    3   25 o  123.646   1.3725  152.873   3.3936  155.597   4.8420  150.243   4.7578  124.729   1.9410  122.564   1.9409 2.164879 2.744955 
1 1 1    6    3   26 o  541.693   4.1763  2938.67   45.245  2937.11   63.951  2940.24   64.022  541.549   5.9044  541.837   5.9078 -0.2880249 8.352529 
1 1 1    6    3   27 o  279.055   2.2116  779.055   12.343  781.039   17.483  777.082   17.429  279.410   3.1285  278.701   3.1269 0.7086182 4.423266 
1 1 1    6    3   28 o  271.017   2.1612  734.406   11.708  722.298   16.248  747.483   16.886  268.697   3.0235  273.338   3.0888 -4.641632 4.322348 
1 1 1    6    3   29 f  243.316   1.9744  592.233   9.6073  589.401   13.501  595.138   13.674  242.727   2.7812  243.904   2.8031 -1.177505 3.948732 
1 1 1    6    3   30 o  245.031   1.9897  600.392   9.7468  591.587   13.561  609.800   14.018  243.174   2.7884  246.887   2.8390 -3.713058 3.979335 
1 1 1    6    3   31 o  207.788   1.7663  431.904   7.3403  431.007   10.342  432.813   10.420  207.571   2.4912  208.005   2.5047 -0.4340515 3.532686 
1 1 1    6    3   32 o  351.178   2.7547  1234.24   19.346  1224.39   27.127  1244.43   27.597  349.754   3.8780  352.601   3.9133 -2.846558 5.509343 
1 1 1    6    3   33 o   90.398   1.6941   81.822   3.0596   85.743   4.3128   77.849   4.3412   92.581   2.3292   88.215   2.4606 4.366478 3.388157 
1 1 1    6    3   34 o  140.538   1.5216  197.578   4.2768  197.763   6.0311  197.391   6.0655  140.605   2.1447  140.472   2.1590 0.1327515 3.043195 
1 1 1    6    3   35 o  112.723   1.5381  127.093   3.4672  124.832   4.8703  129.417   4.9372  111.707   2.1800  113.740   2.1704 -2.032967 3.076176 
1 1 1    6    3   36 o  154.090   1.5553  237.565   4.7927  239.674   6.7544  235.427   6.8016  154.779   2.1820  153.400   2.2170 1.378586 3.110594 
1 1 1    6    3   37 o   31.417   4.3072   10.133   2.6480   8.7612   3.7370   11.517   3.7526   28.956   6.5979   33.878   5.5385 -4.921972 8.614327 
1 1 1    6    3   38 o  119.807   1.4842  143.617   3.5542  143.687   4.9436  143.542   5.1135  119.839   2.0626  119.776   2.1346 0.6253815E-01 2.968326 
1 1 1    6    3   39 o   82.472   1.6760   68.084   2.7634   70.093   3.9028   66.065   3.9132   83.694   2.3316   81.251   2.4081 2.442055 3.351901 
1 1 1    6    3   40 o  253.696   2.0654  644.311   10.480  643.728   14.769  644.902   14.872  253.582   2.9121  253.811   2.9298 -0.2294159 4.130884 
1 1 1    6    3   41 o  351.061   2.7590  1234.96   19.370  1228.49   27.242  1241.57   27.549  350.134   3.8902  351.989   3.9133 -1.854767 5.517926 
1 1 1    6    3   42 o   68.731   1.9728   47.181   2.7057   42.926   3.7360   51.874   3.9238   65.478   2.8529   71.984   2.7255 -6.505608 3.945534 
1 1 1    6    3   43 o  160.518   1.5273  257.852   4.9033  257.875   6.9193  257.829   6.9493  160.526   2.1552  160.511   2.1648 0.1495361E-01 3.054678 
1 1 1    6    3   44 o  210.805   1.7951  444.852   7.5682  446.716   10.721  443.001   10.685  211.245   2.5377  210.364   2.5396 0.8803101 3.590170 
1 1 1    6    3   45 o  103.706   1.5150  107.633   3.1421  108.864   4.4490  106.408   4.4381  104.298   2.1329  103.114   2.1520 1.183632 3.029915 
1 1 1    6    3   46 o  210.176   1.7836  442.250   7.4970  444.700   10.583  439.783   10.622  210.761   2.5107  209.590   2.5340 1.170731 3.567136 
1 1 1    6    3   47 o   74.523   1.8078   55.599   2.6943   56.472   3.8353   54.749   3.7857   75.100   2.5535   73.945   2.5598 1.154564 3.615629 
1 1 1    6    3   48 o  176.137   1.6013  310.435   5.6398  317.417   8.0736  303.782   7.8816  178.070   2.2670  174.203   2.2622 3.866409 3.202606 
1 1 1    6    3   49 o  109.784   1.4699  120.479   3.2255  125.080   4.6627  116.257   4.4666  111.791   2.0855  107.777   2.0722 4.014351 2.939893 
1 1 1    6    3   50 f   89.461   1.5614   80.092   2.7933   81.763   3.9919   78.489   3.9101   90.375   2.2085   88.548   2.2079 1.827774 3.122892 
1 1 1    6    3   51 f  136.125   1.4611  185.459   3.9776  182.171   5.5932  188.823   5.6576  134.904   2.0730  137.346   2.0596 -2.441650 2.922242 
1 1 1    6    3   52 o   92.955   1.8628   85.800   3.4223   81.976   4.4661   91.239   5.3266   90.477   2.4681   95.434   2.7907 -4.956673 3.725546 
1 1 1    6    3   53 o  239.001   1.9731  572.166   9.4299  565.437   13.181  579.221   13.496  237.565   2.7742  240.437   2.8066 -2.872849 3.946290 
1 1 1    6    3   54 o  198.858   1.7270  395.868   6.8660  390.539   9.5539  401.561   9.8741  197.477   2.4190  200.238   2.4656 -2.761612 3.454076 
1 1 1    6    3   55 o  122.709   1.4680  150.735   3.6026  149.771   5.0784  151.711   5.1115  122.315   2.0760  123.104   2.0761 -0.7895355 2.935961 
1 1 1    6    3   56 o  129.605   1.4740  168.153   3.8176  167.728   5.2883  168.615   5.5169  129.437   2.0428  129.773   2.1256 -0.3358307 2.948064 
1 1 1    6    3   57 o  131.456   1.4638  173.006   3.8484  172.308   5.4479  173.702   5.4372  131.190   2.0763  131.721   2.0639 -0.5306854 2.927591 
1 1 1    6    3   58 o  105.145   1.4823  110.627   3.1160  113.103   4.4836  108.314   4.3336  106.281   2.1093  104.008   2.0833 2.272484 2.964676 
1 1 1    6    3   59 o  143.067   1.5038  205.000   4.3023  208.953   6.0855  201.050   6.0831  144.448   2.1065  141.686   2.1467 2.762115 3.007571 
1 1 1    6    3   60 o   98.587   1.5357   97.348   3.0279   98.480   4.2951   96.229   4.2692   99.157   2.1658   98.017   2.1778 1.140907 3.071408 
1 1 1    6    3   61 o   88.844   1.6042   79.065   2.8499   78.272   3.9841   79.895   4.0781   88.390   2.2537   89.299   2.2834 -0.9094162 3.208309 
1 1 1    6    3   62 o   70.364   1.8998   49.813   2.6644   52.391   3.6837   46.984   3.8582   72.290   2.5479   68.438   2.8188 3.851624 3.799638 
1 1 1    6    3   63 o   73.893   1.8460   54.848   2.7231   56.501   3.7754   53.054   3.9315   75.064   2.5148   72.723   2.7031 2.341339 3.692014 
1 1 1    6    3   64 o   50.916   2.4864   26.071   2.5315   25.541   3.5406   26.625   3.6208   50.387   3.5134   51.445   3.5191 -1.057156 4.972780 
1 1 1    6    3   65 o  124.625   1.4919  155.615   3.7178  158.244   5.3161  153.099   5.2014  125.654   2.1154  123.596   2.1042 2.058250 2.983703 
1 1 1    6    3   66 o   37.416   3.4593   14.194   2.5858   15.030   3.6715   13.371   3.6425   38.523   4.7653   36.310   5.0159 2.213131 6.918625 
1 1 1    6    3   67 o   86.450   1.8422   75.129   3.1757   75.991   4.3408   74.135   4.6582   87.000   2.4947   85.900   2.7114 1.099762 3.684478 
1 1 1    6    3   68 o   35.728   3.6910   13.063   2.6227   13.947   3.6112   12.077   3.8153   37.054   4.8729   34.403   5.5451 2.651321 7.381962 
1 1 1    6    3   69 o  104.956   1.9313  111.495   3.4717  112.173   3.9947  109.402   7.0181  105.768   1.8884  104.145   3.3694 1.623283 3.862532 
1 1 1    6    3   70 f   53.511   3.2706   30.267   3.0172   31.473   3.5182   26.912   5.8661   55.863   3.1489   51.158   5.7334 4.705372 6.541192 
1 1 1    6    3   71 o   43.458   4.0597   18.956   3.0349   18.461   3.4771   20.541   6.2187   42.628   4.0785   44.288   7.0208 -1.660343 8.119469 
1 1 1    6    3   72 o   29.806   5.1089   11.396   3.1148   14.204   3.6136   3.2785   6.1438   37.219   4.8545   22.392   8.9910 14.82665 10.21783 
1 1 1    6    3   73 o   86.309   2.4512   73.123   3.5413   71.220   4.0045   79.950   7.5856   84.122   2.3802   88.496   4.2858 -4.374550 4.902406 
1 1 1    6    3   74 f   77.496   2.7207   59.821   3.4908   58.802   3.9391   63.550   7.5342   76.372   2.5789   78.620   4.7915 -2.247849 5.441468 
1 1 1    6    3   75 o   34.501   5.5671   11.314   3.3169   9.3208   3.7731   18.095   6.9591   29.172   6.6175   39.831   8.9541 -10.65855 11.13410 
1 1 1    6    3   76 o   45.482   4.7127   24.117   3.2527   25.647   3.6938   18.833   6.8643   50.194   3.6795   40.769   8.6775 9.424183 9.425365 
1 1 1    6    3   77 o   67.075   2.9137   45.530   3.2774   45.040   3.7246   47.214   6.8982   66.729   2.7909   67.421   5.1157 -0.6927948 5.827482 
1 1 1    6    3   78 f   49.252   3.8841   25.834   3.1460   26.291   3.5783   24.277   6.6029   50.829   3.5199   47.675   6.9249 3.154037 7.768139 
1 1 1    6    3   79 o   84.669   2.4765   71.979   3.5672   71.116   4.0764   74.802   7.3710   83.978   2.4271   85.360   4.3176 -1.382042 4.952990 
1 1 1    6    3   80 o   54.998   3.1088   31.092   3.4070   30.543   4.6084   31.755   5.0596   54.523   4.2260   55.473   4.5605 -0.9494362 6.217502 
1 1 1    6    3   81 o   25.707   5.3465   6.9832   3.2365   11.654   4.6618   2.6375   4.4968   32.118   7.4039   19.295   7.7151 12.82280 10.69301 
1 1 1    6    3   82 o   18.096   5.6221  -0.7569   4.0012  -2.9360   5.6366   1.4566   5.6809   16.440   7.5320   19.751   8.3486 -3.311592 11.24413 
1 1 1    6    3   83 o   58.325   5.2401   36.891   5.4012   36.510   6.3232   37.920   10.388   58.978   5.3606   57.673   9.0055 1.304779 10.48028 
1 1 1    6    3   84 o   43.266   10.126   22.743   8.6155   22.743   8.6155  ?   ?    43.266   10.126  ?   ?       ?      ? 
1 1 1    6    3   85 o   29.389   13.845  -3.8890   21.333  -3.8890   21.333  ?   ?    29.389   13.845  ?   ?       ?      ? 
1 1 1    6    3   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    3   89 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4    0 o  141.989   1.8365  201.574   5.2058  207.140   7.5737  196.590   7.1672  143.844   2.6346  140.134   2.5592 0.000000 0.000000 
1 1 1    6    4    1 o  123.038   1.2368  151.402   3.0433  150.081   4.3056  152.721   4.3022  122.502   1.7574  123.575   1.7407 -1.072937 2.473540 
1 1 1    6    4    2 f  338.724   2.6249  1147.80   17.782  1150.59   25.217  1145.05   25.079  339.133   3.7178  338.316   3.7065 0.8176270 5.249788 
1 1 1    6    4    3 o  106.473   1.3741  113.959   2.8718  110.243   4.4777  116.556   3.7430  104.989   2.1325  107.956   1.7336 -2.966873 2.748216 
1 1 1    6    4    4 o  371.961   2.8753  1383.90   21.386  1367.90   29.897  1400.67   30.605  369.761   4.0427  374.162   4.0898 -4.400482 5.750635 
1 1 1    6    4    5 o  273.600   2.1416  748.774   11.719  748.219   16.557  749.331   16.590  273.499   3.0268  273.702   3.0307 -0.2030334 4.283299 
1 1 1    6    4    6 o  256.668   2.0211  658.942   10.375  660.072   14.703  657.822   14.642  256.888   2.8617  256.449   2.8548 0.4380798 4.042193 
1 1 1    6    4    7 o  232.165   1.8465  539.078   8.5732  535.591   12.050  542.653   12.200  231.405   2.6038  232.926   2.6188 -1.520477 3.692921 
1 1 1    6    4    8 o  100.036   1.2633  100.015   2.5260  105.072   3.6194   95.213   3.5271  102.500   1.7656   97.573   1.8074 4.927254 2.526650 
1 1 1    6    4    9 o  110.425   1.2460  121.950   2.7518  121.181   3.8934  122.718   3.8898  110.077   1.7685  110.773   1.7558 -0.6961670 2.492048 
1 1 1    6    4   10 o  132.268   1.3009  174.938   3.4408  176.804   4.9126  173.140   4.8208  132.961   1.8474  131.576   1.8320 1.384995 2.601718 
1 1 1    6    4   11 o  370.462   2.8677  1373.11   21.247  1369.55   29.971  1376.70   30.126  369.980   4.0504  370.944   4.0607 -0.9637451 5.735404 
1 1 1    6    4   12 o  298.148   2.3294  889.215   13.890  891.811   19.693  886.645   19.594  298.581   3.2978  297.715   3.2908 0.8658447 4.658858 
1 1 1    6    4   13 f  307.419   2.3968  945.351   14.736  939.797   20.719  951.037   20.962  306.505   3.3798  308.332   3.3993 -1.826843 4.793596 
1 1 1    6    4   14 o  181.162   1.5342  328.249   5.5588  328.595   7.8409  327.900   7.8818  181.258   2.1629  181.066   2.1765 0.1918335 3.068443 
1 1 1    6    4   15 o  105.791   1.2905  111.944   2.7300  109.966   3.8669  113.909   3.8548  104.859   1.8438  106.723   1.8060 -1.863426 2.580953 
1 1 1    6    4   16 o   95.940   1.5021   91.007   2.8229   87.143   3.6080   97.107   4.5329   93.345   1.9326   98.534   2.3002 -5.189323 3.004278 
1 1 1    6    4   17 o  117.759   1.2948  138.681   3.0494  137.969   4.2863  139.410   4.3391  117.454   1.8247  118.065   1.8376 -0.6115494 2.589632 
1 1 1    6    4   18 o  466.694   3.6004  2180.02   33.606  2183.97   47.600  2176.09   47.452  467.115   5.0952  466.272   5.0884 0.8433533 7.200865 
1 1 1    6    4   19 o  195.479   1.6284  382.194   6.3663  381.121   8.9867  383.275   9.0201  195.204   2.3019  195.754   2.3039 -0.5508728 3.256799 
1 1 1    6    4   20 o  420.814   3.2518  1772.36   27.368  1772.04   38.688  1772.69   38.722  420.776   4.5972  420.853   4.6004 -0.7720947E-01 6.503690 
1 1 1    6    4   21 o   89.454   1.4149   79.986   2.5299   76.187   3.5351   83.974   3.6221   87.278   2.0252   91.630   1.9765 -4.352356 2.829808 
1 1 1    6    4   22 o  265.422   2.1024  704.696   11.160  710.366   15.880  699.163   15.687  266.477   2.9797  264.367   2.9669 2.109192 4.204857 
1 1 1    6    4   23 o  268.575   2.1276  721.395   11.426  731.221   16.365  712.049   15.960  270.358   3.0265  266.792   2.9911 3.566467 4.255173 
1 1 1    6    4   24 o   66.335   1.8278   44.018   2.4125   38.288   3.3564   50.143   3.4701   61.868   2.7125   70.803   2.4505 -8.935173 3.655521 
1 1 1    6    4   25 o  499.922   3.8582  2502.34   38.573  2485.24   54.163  2519.95   54.947  498.191   5.4360  501.653   5.4766 -3.462250 7.716415 
1 1 1    6    4   26 o  188.079   1.6225  353.431   6.0973  345.441   8.4033  362.313   8.8606  185.837   2.2609  190.320   2.3278 -4.482819 3.245081 
1 1 1    6    4   27 o  312.451   2.4560  976.663   15.345  966.986   21.457  986.792   21.952  310.868   3.4512  314.033   3.4952 -3.164948 4.911938 
1 1 1    6    4   28 o  375.305   2.9238  1409.71   21.945  1420.74   31.245  1398.98   30.828  376.751   4.1466  373.858   4.1230 2.893677 5.847517 
1 1 1    6    4   29 o  124.480   1.4748  154.943   3.6708  152.749   5.1282  157.248   5.2568  123.577   2.0749  125.383   2.0963 -1.806137 2.949505 
1 1 1    6    4   30 f  246.153   2.0090  606.067   9.8888  613.945   14.131  598.505   13.844  247.719   2.8521  244.586   2.8300 3.133957 4.017917 
1 1 1    6    4   31 o  100.876   1.5800  101.584   3.1833   98.045   4.3634  105.610   4.6544   99.002   2.2037  102.750   2.2649 -3.747566 3.160072 
1 1 1    6    4   32 o  204.375   1.7548  417.861   7.1725  420.057   10.177  415.695   10.110  204.909   2.4834  203.842   2.4798 1.066620 3.509503 
1 1 1    6    4   33 o   67.803   2.0739   46.040   2.8089   48.632   3.9721   43.447   3.9727   69.715   2.8489   65.891   3.0146 3.823784 4.147773 
1 1 1    6    4   34 o  136.658   1.6702  187.850   4.4978  193.123   5.9236  180.671   6.9118  138.941   2.1317  134.375   2.5718 4.565948 3.340431 
1 1 1    6    4   35 o  138.151   2.1063  182.380   5.6822  236.339   9.3278  150.543   7.1650  153.660   3.0352  122.642   2.9211 31.01790 4.212547 
1 1 1    6    4   36 o  339.561   2.6740  1154.96   18.160  1154.62   25.658  1155.31   25.706  339.510   3.7787  339.611   3.7847 -0.1009827 5.348088 
1 1 1    6    4   37 f  200.537   1.7350  402.445   6.9582  402.298   9.7921  402.595   9.8894  200.501   2.4419  200.573   2.4653 -0.7260132E-01 3.469953 
1 1 1    6    4   38 o  114.639   1.4974  131.150   3.4285  124.627   4.7037  138.544   5.0077  111.606   2.1073  117.672   2.1278 -6.066040 2.994715 
1 1 1    6    4   39 o   63.842   2.0150   40.812   2.5722   40.109   3.6580   41.499   3.6176   63.298   2.8895   64.386   2.8093 -1.088722 4.030074 
1 1 1    6    4   40 o  141.805   1.4696  201.173   4.1674  199.210   5.8337  203.219   5.9553  141.099   2.0672  142.511   2.0894 -1.411682 2.939238 
1 1 1    6    4   41 o  107.407   1.4513  115.364   3.1163  112.936   4.3327  117.967   4.4854  106.238   2.0392  108.577   2.0655 -2.339767 2.902529 
1 1 1    6    4   42 o  139.922   1.4716  195.888   4.1179  199.563   5.8620  192.307   5.7858  141.218   2.0755  138.626   2.0868 2.591507 2.943241 
1 1 1    6    4   43 o  156.762   1.5073  245.925   4.7258  245.367   6.6572  246.492   6.7096  156.583   2.1258  156.941   2.1376 -0.3577423 3.014669 
1 1 1    6    4   44 o  271.350   2.1759  737.471   11.808  740.904   16.764  734.091   16.637  271.976   3.0818  270.724   3.0726 1.252014 4.351830 
1 1 1    6    4   45 o   73.508   1.7747   53.813   2.6012   59.986   3.8264   48.510   3.5467   77.408   2.4716   69.608   2.5476 7.799683 3.549501 
1 1 1    6    4   46 o  142.100   1.4514  202.079   4.1248  203.599   5.8630  200.588   5.8042  142.629   2.0553  141.570   2.0499 1.058258 2.902861 
1 1 1    6    4   47 o  177.382   1.5924  314.966   5.6492  315.327   7.9743  314.603   8.0040  177.484   2.2465  177.280   2.2574 0.2046814 3.184772 
1 1 1    6    4   48 o  109.045   1.4468  118.996   3.1550  118.144   4.4297  119.875   4.4947  108.649   2.0386  109.441   2.0535 -0.7924271 2.893526 
1 1 1    6    4   49 o  174.674   1.5824  305.412   5.5277  308.384   7.8648  302.511   7.7708  175.513   2.2405  173.834   2.2351 1.679077 3.164740 
1 1 1    6    4   50 o  187.948   1.6445  353.625   6.1807  350.586   8.6514  356.793   8.8330  187.125   2.3117  188.771   2.3396 -1.646271 3.289014 
1 1 1    6    4   51 o   91.023   1.5612   82.874   2.8390   84.381   4.1286   81.523   3.9102   91.805   2.2486   90.241   2.1665 1.564178 3.122465 
1 1 1    6    4   52 o   41.858   2.7986   17.593   2.3387   18.961   3.3331   16.267   3.2824   43.466   3.8342   40.250   4.0776 3.216263 5.597113 
1 1 1    6    4   53 o   92.056   1.5563   84.797   2.8629   83.765   3.9563   85.932   4.1480   91.470   2.1626   92.642   2.2387 -1.171738 3.112671 
1 1 1    6    4   54 o  162.889   1.5529  265.611   5.0577  264.009   7.0592  267.301   7.2500  162.387   2.1736  163.392   2.2186 -1.005280 3.105897 
1 1 1    6    4   55 o   72.758   1.8371   53.051   2.6709   55.839   3.7889   50.298   3.7656   74.661   2.5374   70.854   2.6573 3.807274 3.674217 
1 1 1    6    4   56 o   32.433   3.7788   10.785   2.3907   11.329   3.3202   10.199   3.4451   33.549   4.9484   31.316   5.7124 2.232656 7.557619 
1 1 1    6    4   57 o   67.925   1.9197   46.138   2.6029   44.741   3.5527   47.757   3.8245   66.821   2.6584   69.030   2.7702 -2.209259 3.839373 
1 1 1    6    4   58 o   46.686   2.6891   21.887   2.5102   21.345   3.5065   22.457   3.5952   46.093   3.8037   47.279   3.8022 -1.185596 5.378133 
1 1 1    6    4   59 o   51.051   2.4595   26.171   2.5110   26.516   3.5493   25.827   3.5529   51.389   3.4534   50.714   3.5029 0.6749191 4.918961 
1 1 1    6    4   60 o  152.935   1.5422  234.305   4.7165  239.078   6.6798  229.560   6.6607  154.491   2.1619  151.379   2.2000 3.111237 3.084418 
1 1 1    6    4   61 o   96.795   1.5666   93.867   3.0327   93.121   4.2704   94.626   4.3075   96.407   2.2147   97.183   2.2162 -0.7755432 3.133151 
1 1 1    6    4   62 o   93.567   1.5872   87.736   2.9699   87.797   4.2278   87.676   4.1730   93.598   2.2585   93.536   2.2307 0.6156921E-01 3.174405 
1 1 1    6    4   63 o  115.882   1.5978  134.548   3.6843  133.949   4.9605  135.284   5.5022  115.609   2.1454  116.156   2.3685 -0.5466232 3.195669 
1 1 1    6    4   64 o   89.031   1.7132   79.400   3.0453   77.909   4.1698   81.104   4.4580   88.142   2.3654   89.920   2.4789 -1.777199 3.426349 
1 1 1    6    4   65 o   40.261   3.0473   16.616   2.4161   18.529   3.2799   14.347   3.5727   42.875   3.8249   37.648   4.7449 5.227085 6.094604 
1 1 1    6    4   66 o   55.346   2.8277   29.109   2.7070   27.443   3.0861   34.668   5.6378   52.242   2.9536   58.450   4.8227 -6.208050 5.655336 
1 1 1    6    4   67 o   82.172   2.2561   67.422   3.0695   66.995   3.4704   68.953   6.5785   81.731   2.1231   82.613   3.9815 -0.8821335 4.512197 
1 1 1    6    4   68 o  125.293   1.8953  156.286   4.0252  154.948   4.5928  160.721   8.3589  124.321   1.8471  126.265   3.3101 -1.943817 3.790593 
1 1 1    6    4   69 o   33.061   5.0605   11.386   2.9339   11.160   3.3902   12.059   5.8556   33.043   5.1300   33.079   8.7246 -0.3654099E-01 10.12102 
1 1 1    6    4   70 o   26.044   5.8323   6.6579   3.0145   6.1884   3.4337   8.2361   6.2958   24.022   6.8252   28.065   9.4595 -4.042797 11.66470 
1 1 1    6    4   71 o   64.940   3.0071   42.037   3.2906   41.249   3.7388   44.745   6.9312   63.938   2.9238   65.941   5.2556 -2.002705 6.014155 
1 1 1    6    4   72 o   55.067   3.5600   31.092   3.3513   31.005   3.8496   31.361   6.8112   55.308   3.4801   54.826   6.2116 0.4815292 7.120051 
1 1 1    6    4   73 o   60.443   3.4455   40.820   3.4252   43.945   3.9619   31.576   6.8153   65.938   3.0043   54.949   6.2015 10.98875 6.890910 
1 1 1    6    4   74 f   91.752   2.5008   86.464   3.8006   87.202   4.3166   83.921   8.0160   93.054   2.3194   90.450   4.4312 2.603989 5.001500 
1 1 1    6    4   75 o   51.748   3.9348   27.276   3.4164   26.792   3.8802   28.946   7.2058   51.286   3.7829   52.210   6.9007 -0.9242363 7.869544 
1 1 1    6    4   76 o   25.587   6.0004   6.9959   3.2432   7.1968   3.6709   6.2817   6.9228   25.506   6.9909   25.668   9.7543 -0.1619396 12.00085 
1 1 1    6    4   77 o   81.934   2.5273   67.097   3.4619   66.051   3.9233   70.775   7.3578   80.925   2.4240   82.943   4.4354 -2.018532 5.054617 
1 1 1    6    4   78 o   40.709   5.0416   19.353   3.2198   20.457   3.6618   15.592   6.7599   44.712   4.0949   36.705   9.2143 8.006615 10.08324 
1 1 1    6    4   79 o   18.376   5.2180   1.6550   3.2384   4.5462   3.6807  -8.2523   6.8134   21.080   7.2320   15.672   7.5238 5.407669 10.43593 
1 1 1    6    4   80 o  148.718   2.1009  227.325   5.2749  230.012   6.0428  218.721   10.812  151.169   1.9987  146.267   3.6960 4.901321 4.201832 
1 1 1    6    4   81 o   67.265   2.8775   47.471   3.7631   52.016   4.9428   41.205   5.8041   71.424   3.4602   63.106   4.5987 8.317894 5.755032 
1 1 1    6    4   82 o   43.747   5.0293   20.477   4.0755   19.401   4.9967   22.617   7.0443   42.857   5.8295   44.636   8.1972 -1.778568 10.05869 
1 1 1    6    4   83 o   55.121   5.6019   32.043   6.1756   32.043   6.1756  ?   ?    55.121   5.6019  ?   ?       ?      ? 
1 1 1    6    4   84 o   70.823   6.5005   54.060   9.2076   54.060   9.2076  ?   ?    70.823   6.5005  ?   ?       ?      ? 
1 1 1    6    4   85 o   25.609   12.285 -10.7301   18.077 -10.7301   18.077  ?   ?    25.609   12.285  ?   ?       ?      ? 
1 1 1    6    4   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    4   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5    0 o  397.016   4.3414  1578.24   34.453  1584.16   48.898  1572.40   48.552  397.755   6.1501  396.276   6.1293 0.000000 0.000000 
1 1 1    6    5    1 o  164.891   1.4236  271.917   4.6945  272.854   6.6646  270.994   6.6138  165.172   2.0175  164.609   2.0090 0.5639496 2.847115 
1 1 1    6    5    2 o  136.779   1.2926  186.712   3.5316  179.592   4.8468  194.770   5.1564  134.005   1.8084  139.553   1.8475 -5.547333 2.585266 
1 1 1    6    5    3 o  128.769   1.2889  165.846   3.3191  166.942   4.6656  164.724   4.7226  129.199   1.8056  128.338   1.8399 0.8611755 2.577876 
1 1 1    6    5    4 o  265.128   2.0850  703.062   11.055  698.512   15.525  707.743   15.745  264.258   2.9375  265.997   2.9597 -1.739777 4.169973 
1 1 1    6    5    5 o  118.835   1.2570  141.108   2.9858  137.793   4.1364  144.715   4.3143  117.379   1.7620  120.291   1.7933 -2.911934 2.514032 
1 1 1    6    5    6 o  312.493   2.4324  976.784   15.201  969.209   21.339  984.588   21.660  311.263   3.4278  313.722   3.4521 -2.458923 4.864837 
1 1 1    6    5    7 o  299.430   2.3355  896.804   13.985  889.772   19.632  904.049   19.928  298.239   3.2914  300.621   3.3144 -2.382385 4.671000 
1 1 1    6    5    8 o  488.275   3.7628  2386.03   36.743  2367.70   51.569  2404.94   52.364  486.372   5.3014  490.179   5.3414 -3.806885 7.525630 
1 1 1    6    5    9 o  292.729   2.2881  857.135   13.395  862.337   19.063  852.060   18.826  293.606   3.2464  291.852   3.2253 1.754059 4.576217 
1 1 1    6    5   10 o  526.157   4.0518  2770.73   42.631  2740.07   59.626  2802.79   60.974  523.183   5.6984  529.131   5.7617 -5.947876 8.103646 
1 1 1    6    5   11 o   23.658   4.1578   5.8277   1.9682   4.9514   2.7767   6.7126   2.7903   21.924   6.1083   25.392   5.6425 -3.467733 8.315625 
1 1 1    6    5   12 o  236.076   1.8840  557.399   8.8949  553.428   12.493  561.483   12.668  235.223   2.6555  236.928   2.6733 -1.705276 3.768051 
1 1 1    6    5   13 o  126.942   1.4125  161.846   3.5426  165.826   4.6924  156.570   5.4024  128.766   1.8221  125.118   2.1589 3.648354 2.825041 
1 1 1    6    5   14 o  814.881   6.2725  6659.07  102.227  6668.21  144.738  6649.97  144.405  815.438   8.8749  814.324   8.8666 1.114136 12.54509 
1 1 1    6    5   15 o  358.145   2.7790  1283.37   19.905  1277.23   28.013  1289.64   28.289  357.279   3.9203  359.010   3.9398 -1.731110 5.557926 
1 1 1    6    5   16 o  328.945   2.5604  1082.52   16.844  1090.97   23.992  1074.30   23.653  330.211   3.6328  327.679   3.6092 2.532227 5.120885 
1 1 1    6    5   17 o  281.796   2.2157  794.406   12.487  792.838   17.616  795.990   17.704  281.516   3.1287  282.075   3.1382 -0.5586548 4.431408 
1 1 1    6    5   18 o  598.605   4.6099  3589.48   55.186  3614.16   78.584  3565.47   77.517  600.631   6.5418  596.580   6.4968 4.051453 9.219724 
1 1 1    6    5   19 f  149.878   1.5423  223.783   4.5490  219.799   5.9018  229.614   7.1404  148.244   1.9906  151.512   2.3564 -3.268372 3.084611 
1 1 1    6    5   20 o  214.937   1.7592  461.998   7.5612  467.700   10.810  456.536   10.580  216.235   2.4996  213.639   2.4761 2.595840 3.518417 
1 1 1    6    5   21 o   96.668   1.4077   93.473   2.7211   94.089   3.8189   92.838   3.8783   96.991   1.9687   96.344   2.0127 0.6470795 2.815462 
1 1 1    6    5   22 o   72.600   1.6793   52.612   2.4350   50.741   3.3386   54.738   3.5593   71.224   2.3438   73.976   2.4057 -2.751755 3.358661 
1 1 1    6    5   23 o  370.676   2.8799  1375.07   21.350  1370.67   30.090  1379.53   30.298  370.079   4.0653  371.273   4.0803 -1.193695 5.759790 
1 1 1    6    5   24 o  471.893   3.6459  2229.78   34.409  2221.08   48.448  2238.63   48.877  470.967   5.1435  472.820   5.1687 -1.853027 7.291842 
1 1 1    6    5   25 o   48.627   2.5245   23.651   2.4404   20.302   3.3844   27.278   3.5222   45.041   3.7571   52.213   3.3729 -7.172176 5.048951 
1 1 1    6    5   26 o  247.126   2.0025  610.981   9.8969  610.530   13.927  611.441   14.066  247.035   2.8189  247.218   2.8449 -0.1831818 4.004961 
1 1 1    6    5   27 o   88.368   1.6637   77.990   2.9360   75.956   4.0254   80.302   4.2916   87.139   2.3098   89.597   2.3950 -2.457397 3.327301 
1 1 1    6    5   28 o  109.185   1.5252  119.275   3.3283  120.061   4.6300  118.435   4.7879  109.558   2.1130  108.812   2.2001 0.7456741 3.050454 
1 1 1    6    5   29 o  250.523   2.0370  627.757   10.204  637.737   14.610  618.253   14.258  252.465   2.8935  248.580   2.8679 3.885529 4.074012 
1 1 1    6    5   30 o  283.479   2.2640  804.111   12.835  799.012   17.996  809.390   18.310  282.566   3.1844  284.393   3.2191 -1.826935 4.528034 
1 1 1    6    5   31 o  179.789   1.6266  323.367   5.8487  325.324   8.2922  321.430   8.2506  180.330   2.2992  179.247   2.3015 1.082703 3.253135 
1 1 1    6    5   32 o  300.167   2.3818  901.744   14.297  912.549   20.418  891.348   20.027  301.930   3.3812  298.404   3.3556 3.525757 4.763685 
1 1 1    6    5   33 o   75.839   1.8395   57.545   2.7874   54.100   3.9060   61.119   3.9789   73.526   2.6562   78.152   2.5456 -4.626526 3.679069 
1 1 1    6    5   34 o  297.717   2.3616  887.508   14.062  885.826   19.824  889.212   19.949  297.434   3.3325  298.000   3.3471 -0.5662537 4.723247 
1 1 1    6    5   35 o  101.610   1.4900  103.324   3.0270  106.442   4.2814  100.207   4.2802  103.144   2.0754  100.076   2.1385 3.068062 2.980042 
1 1 1    6    5   36 o   39.890   3.0418   15.914   2.4065   13.256   3.3117   18.888   3.5030   36.363   4.5537   43.417   4.0342 -7.054203 6.083683 
1 1 1    6    5   37 o  256.836   2.0686  660.336   10.626  664.912   15.098  655.845   14.957  257.717   2.9291  255.955   2.9218 1.762558 4.137236 
1 1 1    6    5   38 o  274.502   2.1909  754.320   12.026  764.650   17.204  744.447   16.818  276.338   3.1128  272.666   3.0841 3.671722 4.381892 
1 1 1    6    5   39 o   61.650   2.0530   38.069   2.5299   38.542   3.5321   37.571   3.6253   62.044   2.8464   61.255   2.9592 0.7893715 4.105994 
1 1 1    6    5   40 o  134.737   1.4287  181.626   3.8497  184.806   5.4843  178.538   5.4053  135.899   2.0178  133.575   2.0233 2.324615 2.857489 
1 1 1    6    5   41 o   41.493   2.8738   17.283   2.3810   16.183   3.3709   18.377   3.3636   40.170   4.1958   42.815   3.9281 -2.644451 5.747576 
1 1 1    6    5   42 o  178.886   1.5829  320.143   5.6601  316.469   7.8607  324.100   8.1567  177.823   2.2103  179.950   2.2664 -2.127380 3.165714 
1 1 1    6    5   43 o  145.723   1.4562  212.509   4.2438  215.718   6.0133  209.325   5.9901  146.820   2.0479  144.627   2.0709 2.193100 2.912430 
1 1 1    6    5   44 o  148.341   1.8377  221.817   5.3938  232.051   7.2228  208.915   8.1100  152.251   2.3720  144.431   2.8076 7.819855 3.675426 
1 1 1    6    5   45 o   47.890   2.4809   22.946   2.3738   24.268   3.4443   21.749   3.2761   49.202   3.5001   46.578   3.5168 2.623695 4.961746 
1 1 1    6    5   46 o   79.792   1.5947   63.654   2.5397   64.912   3.7276   62.564   3.4697   80.525   2.3146   79.059   2.1943 1.465858 3.189414 
1 1 1    6    5   47 o  139.755   1.4432  195.490   4.0332  196.037   5.6535  194.923   5.7555  139.955   2.0198  139.554   2.0621 0.4007568 2.886470 
1 1 1    6    5   48 o  158.254   1.4977  250.667   4.7400  254.140   6.7438  247.277   6.6637  159.337   2.1162  157.171   2.1199 2.166168 2.995374 
1 1 1    6    5   49 o  199.029   1.7068  396.623   6.7932  394.855   9.5225  398.455   9.6937  198.579   2.3977  199.478   2.4298 -0.8995819 3.413585 
1 1 1    6    5   50 o   72.323   1.7928   52.398   2.5924   53.882   3.6636   50.910   3.6689   73.350   2.4973   71.296   2.5730 2.054863 3.585653 
1 1 1    6    5   51 o   80.679   1.6634   65.187   2.6831   64.951   3.8429   65.413   3.7477   80.535   2.3859   80.824   2.3185 -0.2890854 3.326804 
1 1 1    6    5   52 o   93.988   1.5304   88.375   2.8757   91.499   4.1289   85.432   4.0076   95.600   2.1595   92.375   2.1692 3.224419 3.060843 
1 1 1    6    5   53 o  184.430   1.6426  340.614   6.0587  340.279   8.5328  340.955   8.6044  184.340   2.3144  184.521   2.3315 -0.1811371 3.285210 
1 1 1    6    5   54 o  151.010   1.5027  228.322   4.5383  230.186   6.4179  226.458   6.4183  151.628   2.1163  150.393   2.1338 1.234283 3.005349 
1 1 1    6    5   55 o  118.118   1.4906  139.678   3.5212  138.993   4.9525  140.377   5.0074  117.826   2.1016  118.410   2.1144 -0.5841064 2.981232 
1 1 1    6    5   56 o   39.009   3.1583   15.305   2.4638   15.091   3.4650   15.524   3.5042   38.732   4.4730   39.285   4.4599 -0.5524521 6.316516 
1 1 1    6    5   57 o   51.797   2.4028   26.926   2.4874   26.825   3.4501   27.036   3.5895   51.699   3.3367   51.895   3.4584 -0.1956520 4.805626 
1 1 1    6    5   58 o  112.385   1.5129  126.484   3.3999  125.576   4.7560  127.434   4.8620  111.974   2.1237  112.797   2.1552 -0.8226395 3.025741 
1 1 1    6    5   59 o   59.629   2.2337   35.642   2.6621   34.016   3.6954   37.397   3.8384   58.216   3.1739   61.043   3.1440 -2.827354 4.467449 
1 1 1    6    5   60 o  142.056   1.5910  201.936   4.4899  199.957   5.9984  204.457   6.7709  141.281   2.1229  142.831   2.3703 -1.549896 3.181920 
1 1 1    6    5   61 o   48.196   2.7696   23.451   2.6617   25.033   3.7188   21.790   3.8114   49.883   3.7275   46.510   4.0974 3.372475 5.539214 
1 1 1    6    5   62 o   58.364   2.1758   33.763   2.5222   30.195   3.3401   38.497   3.8474   54.827   3.0461   61.901   3.1077 -7.074017 4.351560 
1 1 1    6    5   63 o   94.164   1.8474   88.231   2.9694   87.558   3.3992   90.398   6.1008   93.495   1.8179   94.832   3.2167 -1.337074 3.694793 
1 1 1    6    5   64 f  127.256   1.7370  161.814   3.8120  161.172   4.3888  163.787   7.6921  126.849   1.7299  127.662   3.0127 -0.8124771 3.474057 
1 1 1    6    5   65 o   73.816   2.2682   53.790   2.8791   52.807   3.2995   56.927   5.8945   72.549   2.2739   75.083   3.9253 -2.533676 4.536403 
1 1 1    6    5   66 o   47.907   3.2978   21.801   2.7341   20.460   3.1157   26.293   5.7017   45.057   3.4575   50.757   5.6167 -5.699959 6.595537 
1 1 1    6    5   67 o   46.749   3.6727   23.124   2.8298   23.829   3.2280   20.785   5.8817   48.616   3.3199   44.882   6.5524 3.734627 7.345431 
1 1 1    6    5   68 o   48.057   3.5391   23.687   2.9388   23.797   3.3980   23.360   5.8544   48.533   3.5007   47.581   6.1520 0.9520645 7.078276 
1 1 1    6    5   69 o  123.008   1.9856  150.059   4.1082  148.095   4.6674  156.815   8.6562  121.486   1.9210  124.529   3.4756 -3.042633 3.971112 
1 1 1    6    5   70 o   46.853   4.3549   24.241   3.2354   25.262   3.7030   20.945   6.6519   49.902   3.7102   43.803   7.8800 6.099525 8.709772 
1 1 1    6    5   71 o   38.655   5.1518   16.611   3.2708   17.082   3.7409   15.084   6.7401   40.853   4.5784   36.456   9.2305 4.397057 10.30359 
1 1 1    6    5   72 o   41.918   4.7281   17.717   3.3410   16.719   3.8264   20.920   6.8537   40.355   4.7409   43.480   8.1818 -3.125038 9.456126 
1 1 1    6    5   73 o   26.715   6.1224   7.3336   3.3766   6.8765   3.8899   8.7305   6.8004   25.047   7.3130   28.382   9.8212 -3.335112 12.24481 
1 1 1    6    5   74 o   17.534   5.4695  -0.5659   3.2791  -0.9808   3.7901   0.6690   6.5388   14.607   6.4813   20.461   8.8121 -5.854114 10.93896 
1 1 1    6    5   75 o   35.228   5.4035   12.120   3.2721   10.346   3.7342   17.987   6.7907   30.820   6.2758   39.636   8.7981 -8.815748 10.80702 
1 1 1    6    5   76 o   62.625   3.1528   40.140   3.3521   39.938   3.8363   40.793   6.8926   62.766   3.0560   62.484   5.5155 0.2822647 6.305573 
1 1 1    6    5   77 o   29.713   5.7307   7.4542   3.1789   4.8063   3.6145   16.498   6.6800   21.512   7.1674   37.913   8.9438 -16.40093 11.46137 
1 1 1    6    5   78 f   32.085   5.5605   11.883   3.2016   12.412   3.6368   10.059   6.7493   34.518   5.2679   29.652   9.7943 4.866278 11.12109 
1 1 1    6    5   79 o   33.350   5.6216   10.649   3.3175   8.3636   3.8016   17.946   6.7936   27.368   6.9340   39.332   8.8504 -11.96441 11.24323 
1 1 1    6    5   80 o   58.652   3.8921   39.607   3.6249   42.569   4.1466   30.008   7.4645   64.692   3.2049   52.612   7.0939 12.08024 7.784275 
1 1 1    6    5   81 o   54.852   5.1026   37.394   3.9146   40.388   4.3881   25.725   8.6627   62.935   3.4862   46.769   9.5912 16.16609 10.20513 
1 1 1    6    5   82 o   27.815   6.8409   8.4278   4.4163   7.7715   5.3140   9.8931   7.9404   26.270   8.6907   29.361   10.567 -3.091890 13.68171 
1 1 1    6    5   83 o   52.479   5.7851   29.223   6.0720   29.223   6.0720  ?   ?    52.479   5.7851  ?   ?       ?      ? 
1 1 1    6    5   84 o   51.726   8.3234   30.157   8.6108   30.157   8.6108  ?   ?    51.726   8.3234  ?   ?       ?      ? 
1 1 1    6    5   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    5   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    6    0 o  215.349   2.4639  462.682   10.574  445.633   14.313  483.171   15.691  210.997   3.3938  219.700   3.5730 -0.000000 0.000000 
1 1 1    6    6    1 o  262.303   2.0641  688.227   10.828  689.037   15.332  687.421   15.295  262.457   2.9209  262.149   2.9173 0.3078613 4.128187 
1 1 1    6    6    2 o  146.596   1.3483  214.888   3.9524  212.726   5.5314  217.144   5.6497  145.842   1.8964  147.349   1.9171 -1.506271 2.696572 
1 1 1    6    6    3 o  148.014   1.3526  219.112   4.0040  220.022   5.6597  218.201   5.6653  148.322   1.9079  147.707   1.9178 0.6153259 2.705160 
1 1 1    6    6    4 o  188.248   1.5625  354.432   5.8827  354.540   8.3399  354.326   8.2992  188.276   2.2148  188.219   2.2047 0.5674744E-01 3.125033 
1 1 1    6    6    5 o  299.428   2.3386  896.920   14.005  895.443   19.777  898.406   19.835  299.181   3.3052  299.676   3.3093 -0.4943542 4.677227 
1 1 1    6    6    6 o  219.671   1.7702  482.546   7.7757  488.593   11.127  476.774   10.870  221.016   2.5172  218.327   2.4895 2.689056 3.540354 
1 1 1    6    6    7 o  501.599   3.8653  2518.78   38.776  2511.12   54.668  2526.53   55.007  500.833   5.4577  502.365   5.4749 -1.531891 7.730511 
1 1 1    6    6    8 f  175.969   1.4951  309.686   5.2615  311.448   7.4825  307.962   7.4000  176.464   2.1201  175.473   2.1086 0.9904022 2.990159 
1 1 1    6    6    9 o  145.471   1.4494  210.391   4.1514  218.648   6.5230  204.770   5.3821  147.853   2.2059  143.088   1.8807 4.765625 2.898815 
1 1 1    6    6   10 o  338.426   2.6298  1145.96   17.800  1142.73   25.116  1149.21   25.230  337.947   3.7160  338.905   3.7223 -0.9578857 5.259633 
1 1 1    6    6   11 o  366.715   2.8421  1345.69   20.844  1349.07   29.551  1342.35   29.406  367.173   4.0241  366.257   4.0144 0.9158325 5.684099 
1 1 1    6    6   12 o  224.728   1.8105  505.139   8.1371  508.034   11.572  502.309   11.444  225.365   2.5675  224.091   2.5534 1.273239 3.621033 
1 1 1    6    6   13 o  314.528   2.4531  989.777   15.431  987.265   21.779  992.309   21.868  314.127   3.4665  314.928   3.4719 -0.8012390 4.906212 
1 1 1    6    6   14 o  159.799   1.4285  255.395   4.5654  256.691   6.4763  254.115   6.4369  160.202   2.0213  159.396   2.0191 0.8057861 2.857016 
1 1 1    6    6   15 o   88.807   1.5176   78.472   2.6509   81.102   4.1746   76.695   3.4316   90.046   2.3180   87.568   1.9594 2.477905 3.035200 
1 1 1    6    6   16 o  133.308   1.3410  177.716   3.5751  179.267   5.0982  176.216   5.0147  133.880   1.9040  132.736   1.8890 1.144150 2.682060 
1 1 1    6    6   17 o  242.830   1.9439  589.851   9.4409  592.239   13.373  587.478   13.330  243.320   2.7480  242.340   2.7503 0.9800568 3.887896 
1 1 1    6    6   18 o  313.012   2.4510  980.263   15.343  984.862   21.783  975.735   21.616  313.740   3.4714  312.283   3.4609 1.456512 4.901923 
1 1 1    6    6   19 o  328.938   2.5679  1082.66   16.893  1080.03   23.815  1085.33   23.967  328.535   3.6244  329.341   3.6386 -0.8057251 5.135701 
1 1 1    6    6   20 o   58.571   2.0372   34.271   2.3842   32.292   3.3083   36.409   3.4390   56.814   2.9115   60.328   2.8503 -3.513611 4.074409 
1 1 1    6    6   21 o  188.192   1.6196  354.168   6.0942  350.755   8.4977  357.783   8.7446  187.259   2.2690  189.125   2.3119 -1.865753 3.239294 
1 1 1    6    6   22 o  494.259   3.8190  2446.78   37.751  2450.95   53.488  2442.64   53.290  494.678   5.4064  493.840   5.3955 0.8373108 7.638036 
1 1 1    6    6   23 o  371.837   2.8936  1383.82   21.518  1375.81   30.227  1392.05   30.637  370.747   4.0766  372.927   4.1077 -2.179718 5.787188 
1 1 1    6    6   24 o   79.987   1.6869   63.999   2.6968   60.881   3.7895   67.197   3.8386   78.013   2.4288   81.961   2.3417 -3.947853 3.373827 
1 1 1    6    6   25 o  103.981   1.4805  108.123   3.0772  107.407   4.2753  108.893   4.4327  103.624   2.0629  104.337   2.1242 -0.7136383 2.961023 
1 1 1    6    6   26 o  310.495   2.4463  964.815   15.191  967.774   21.531  961.881   21.436  310.969   3.4619  310.021   3.4573 0.9478760 4.892614 
1 1 1    6    6   27 o   96.262   1.5750   92.687   3.0320   93.581   4.3145   91.815   4.2618   96.720   2.2304   95.803   2.2243 0.9169006 3.149921 
1 1 1    6    6   28 o  315.687   2.4866  997.537   15.700  999.655   22.230  995.430   22.175  316.022   3.5171  315.353   3.5160 0.6683655 4.973130 
1 1 1    6    6   29 o   55.518   2.3365   30.817   2.5928   29.832   3.5932   31.887   3.7450   54.593   3.2909   56.442   3.3175 -1.848938 4.672932 
1 1 1    6    6   30 o  219.547   1.8304  482.278   8.0366  486.929   11.444  477.752   11.288  220.591   2.5940  218.503   2.5831 2.087936 3.660778 
1 1 1    6    6   31 o  198.356   1.7078  393.548   6.7726  388.161   9.4250  399.299   9.7386  196.954   2.3927  199.758   2.4376 -2.803513 3.415666 
1 1 1    6    6   32 o   60.632   2.0990   36.787   2.5408   39.862   3.6390   33.863   3.5490   63.104   2.8834   58.159   3.0511 4.944988 4.197962 
1 1 1    6    6   33 o  143.431   1.4674  205.820   4.2091  204.675   5.9139  206.995   5.9921  143.027   2.0674  143.835   2.0830 -0.8076477 2.934785 
1 1 1    6    6   34 o   91.874   1.7576   83.559   3.1557   80.383   4.0187   88.666   5.0965   89.629   2.2419   94.120   2.7075 -4.491180 3.515152 
1 1 1    6    6   35 o  371.356   2.8979  1381.98   21.522  1392.08   30.628  1372.13   30.249  372.694   4.1090  370.018   4.0876 2.675781 5.795842 
1 1 1    6    6   36 o  184.693   1.6212  341.336   5.9883  345.839   8.5145  336.928   8.4236  185.899   2.2901  183.488   2.2954 2.411057 3.242449 
1 1 1    6    6   37 o   90.481   1.5088   81.910   2.7288   82.361   3.9315   81.490   3.7906   90.720   2.1668   90.242   2.1003 0.4786453 3.017656 
1 1 1    6    6   38 o   66.952   1.8777   44.832   2.5130   43.380   3.4886   46.398   3.6232   65.827   2.6498   68.078   2.6610 -2.251251 3.755341 
1 1 1    6    6   39 o  162.982   1.5072  265.825   4.9121  265.527   6.8834  266.135   7.0117  162.890   2.1129  163.074   2.1499 -0.1842194 3.014348 
1 1 1    6    6   40 o  113.867   1.4388  129.708   3.2731  128.915   4.5191  130.583   4.7472  113.503   1.9907  114.232   2.0779 -0.7287140 2.877599 
1 1 1    6    6   41 o  165.058   1.5102  272.597   4.9849  277.208   7.1129  268.146   6.9883  166.430   2.1369  163.687   2.1346 2.742691 3.020449 
1 1 1    6    6   42 f   56.084   2.1508   31.514   2.4117   32.504   3.4152   30.528   3.4061   56.964   2.9976   55.203   3.0851 1.761311 4.301552 
1 1 1    6    6   43 o  173.723   1.5535  302.006   5.3967  307.849   7.7075  296.387   7.5587  175.371   2.1975  172.075   2.1963 3.295624 3.106912 
1 1 1    6    6   44 o  108.718   1.4033  118.244   3.0489  124.973   4.3572  111.787   4.2678  111.749   1.9495  105.687   2.0191 6.062645 2.806685 
1 1 1    6    6   45 o  100.417   1.4689  100.762   2.9473   95.094   4.0831  106.927   4.2587   97.473   2.0945  103.362   2.0601 -5.888550 2.937823 
1 1 1    6    6   46 o   50.699   2.8604   28.267   2.6366   35.651   3.4246   17.520   4.1315   59.654   2.8704   41.744   4.9486 17.90972 5.720797 
1 1 1    6    6   47 o   67.663   1.8809   45.865   2.5430   48.444   3.6159   43.342   3.5771   69.548   2.5996   65.779   2.7190 3.768654 3.761801 
1 1 1    6    6   48 o   73.385   1.8874   54.384   2.7474   48.484   3.9924   59.692   3.7867   69.564   2.8696   77.207   2.4523 -7.642654 3.774703 
1 1 1    6    6   49 o  265.844   2.1334  708.235   11.342  714.581   16.161  702.076   15.922  267.016   3.0262  264.673   3.0079 2.343079 4.266778 
1 1 1    6    6   50 o   96.866   1.5060   93.840   2.9159   91.193   4.0386   96.722   4.2146   95.442   2.1157   98.291   2.1439 -2.849045 3.012094 
1 1 1    6    6   51 o  118.457   1.4464  140.466   3.4264  142.804   4.8590  138.153   4.8325  119.439   2.0341  117.476   2.0568 1.962761 2.892760 
1 1 1    6    6   52 o   92.719   1.5666   86.045   2.9030   90.689   4.1490   81.592   4.0632   95.171   2.1798   90.267   2.2506 4.903297 3.133176 
1 1 1    6    6   53 o   79.263   1.7105   62.790   2.7071   60.739   3.7023   65.147   3.9684   77.877   2.3770   80.649   2.4603 -2.772011 3.421004 
1 1 1    6    6   54 o   48.463   2.5781   23.732   2.4819   25.905   3.4326   21.352   3.5928   50.816   3.3775   46.110   3.8959 4.705730 5.156125 
1 1 1    6    6   55 o  108.460   1.5104  117.821   3.2759  116.450   4.6563  119.164   4.6098  107.833   2.1590  109.086   2.1129 -1.252632 3.020885 
1 1 1    6    6   56 o  176.008   1.7003  310.347   5.9496  310.035   7.9872  310.737   8.9174  175.926   2.2700  176.089   2.5321 -0.1620941 3.400663 
1 1 1    6    6   57 o   38.312   3.2982   14.756   2.5238   14.141   3.4607   15.456   3.6885   37.463   4.6188   39.160   4.7095 -1.696796 6.596394 
1 1 1    6    6   58 o   70.902   1.8187   50.247   2.5693   48.774   3.4657   52.046   3.8285   69.757   2.4841   72.047   2.6569 -2.289894 3.637325 
1 1 1    6    6   59 o   57.447   2.6383   33.219   2.5361   33.244   2.8844   33.134   5.3233   57.584   2.5045   57.311   4.6443 0.2729454 5.276535 
1 1 1    6    6   60 o  115.718   1.6786  133.214   3.4267  132.068   3.9875  136.450   6.7007  114.842   1.7361  116.594   2.8735 -1.751167 3.357259 
1 1 1    6    6   61 o   89.980   1.9101   83.075   2.9975   85.080   3.4963   77.513   5.8231   92.157   1.8969   87.803   3.3160 4.354095 3.820243 
1 1 1    6    6   62 o  119.166   1.7409  141.782   3.5732  141.148   4.1109  143.742   7.2270  118.716   1.7314  119.617   3.0209 -0.9006271 3.481877 
1 1 1    6    6   63 o   61.912   2.4380   36.619   2.7164   34.292   3.1625   43.167   5.3047   58.435   2.7060   65.389   4.0563 -6.954102 4.876055 
1 1 1    6    6   64 o  107.945   1.8013  115.473   3.4036  113.873   3.9392  120.187   6.7605  106.595   1.8478  109.296   3.0928 -2.700836 3.602686 
1 1 1    6    6   65 o   86.448   2.0683   75.705   3.0501   76.215   3.5037   74.109   6.1982   87.183   2.0094   85.712   3.6157 1.471489 4.136533 
1 1 1    6    6   66 o   75.299   2.2306   56.703   2.9334   56.253   3.3965   58.023   5.8192   74.854   2.2687   75.744   3.8413 -0.8899307 4.461265 
1 1 1    6    6   67 o   50.529   3.3622   25.000   2.8415   24.189   3.2084   27.951   6.1189   48.957   3.2768   52.101   5.8721 -3.144882 6.724498 
1 1 1    6    6   68 o   26.925   5.0377   3.7490   2.9296  -0.3683   3.3540   17.000   6.0171   14.376   6.2526   39.474   7.9007 -25.09835 10.07549 
1 1 1    6    6   69 o   33.642   5.2362   10.615   2.9779   9.0416   3.3633   16.325   6.4067   29.022   5.9983   38.262   8.5843 -9.239983 10.47237 
1 1 1    6    6   70 o   22.986   5.7849   5.1772   3.0627   5.6409   3.4722   3.5520   6.5006   22.971   6.9592   23.000   9.2428 -0.2874374E-01 11.56978 
1 1 1    6    6   71 o  100.664   2.1943  102.880   3.7560  103.228   4.3061  101.776   7.6799  101.326   2.1249  100.001   3.8399 1.325424 4.388631 
1 1 1    6    6   72 o  129.386   2.0382  171.024   4.5555  172.851   5.2714  165.636   9.0537  131.124   2.0101  127.648   3.5464 3.476883 4.076391 
1 1 1    6    6   73 o   59.080   3.2028   35.379   3.2791   34.921   3.7813   36.769   6.5846   58.698   3.2210   59.462   5.5368 -0.7633743 6.405572 
1 1 1    6    6   74 o   68.600   2.7971   48.280   3.3092   48.441   3.8217   47.797   6.6154   69.219   2.7606   67.981   4.8656 1.237915 5.594178 
1 1 1    6    6   75 o   62.960   2.9647   38.262   3.3366   35.562   3.8661   46.147   6.6058   59.174   3.2667   66.747   4.9484 -7.572899 5.929446 
1 1 1    6    6   76 o   29.463   5.3008   10.782   3.3334   13.567   3.9585   3.9908   6.1806   36.089   5.4843   22.836   9.0729 13.25323 10.60161 
1 1 1    6    6   77 o   67.102   2.8215   46.216   3.4636   46.385   4.1436   45.826   6.3101   67.629   3.0635   66.575   4.7391 1.053719 5.643016 
1 1 1    6    6   78 o   38.079   5.4148   17.425   3.5567   18.963   4.1655   13.288   6.8330   42.732   4.8740   33.427   9.6707 9.304951 10.82950 
1 1 1    6    6   79 o   37.717   5.6780   16.089   3.6926   16.198   4.2514   15.754   7.4511   39.303   5.4085   36.130   9.9853 3.172699 11.35595 
1 1 1    6    6   80 o   23.320   6.5650   2.7103   3.9124   0.9042   4.4074   9.4245   8.4978   17.371   7.3485   29.270   10.881 -11.89905 13.13003 
1 1 1    6    6   81 o   23.618   7.2675   1.5530   4.6503   0.5663   5.0273   7.4003   12.238   17.955   7.7298   29.282   12.309 -11.32649 14.53498 
1 1 1    6    6   82 o   24.871   7.0922   5.7239   4.9302   7.4403   5.3089  -5.0361   13.293   25.753   8.6865   23.989   11.214 1.764063 14.18444 
1 1 1    6    6   83 o   42.491   8.1057   20.681   6.6413   20.681   6.6413  ?   ?    42.491   8.1057  ?   ?       ?      ? 
1 1 1    6    6   84 o   22.304   9.9965   0.8547   9.2376   0.8547   9.2376  ?   ?    22.304   9.9965  ?   ?       ?      ? 
1 1 1    6    6   85 o   41.763   15.935   31.670   18.538   31.670   18.538  ?   ?    41.763   15.935  ?   ?       ?      ? 
1 1 1    6    6   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    7    0 o  196.177   2.2903  384.988   8.9727  391.255   13.009  379.301   12.392  197.697   3.2921  194.658   3.1850 0.000000 0.000000 
1 1 1    6    7    1 o  106.691   1.3016  113.815   2.7769  115.720   3.9692  111.990   3.8864  107.565   1.8450  105.817   1.8364 1.747963 2.603153 
1 1 1    6    7    2 o  182.456   1.5395  332.969   5.6177  332.945   7.9115  332.993   7.9781  182.450   2.1681  182.462   2.1862 -0.1283264E-01 3.079023 
1 1 1    6    7    3 o  157.554   1.4028  248.272   4.4202  248.611   6.2760  247.938   6.2266  157.661   1.9904  157.447   1.9773 0.2133942 2.805604 
1 1 1    6    7    4 o  216.256   1.7538  467.638   7.5836  461.339   10.585  474.280   10.870  214.760   2.4644  217.751   2.4960 -2.990616 3.507625 
1 1 1    6    7    5 o  226.503   1.8271  513.112   8.2759  508.516   11.605  517.868   11.806  225.471   2.5734  227.535   2.5943 -2.063324 3.654144 
1 1 1    6    7    6 o  164.707   1.4437  271.326   4.7557  270.063   6.7100  272.601   6.7411  164.322   2.0417  165.092   2.0416 -0.7703705 2.887383 
1 1 1    6    7    7 o  270.290   2.1348  730.834   11.540  733.586   16.379  728.120   16.261  270.796   3.0242  269.785   3.0138 1.010437 4.269526 
1 1 1    6    7    8 o  670.070   5.1634  4499.90   69.194  4524.77   98.379  4475.54   97.339  671.899   7.3210  668.241   7.2832 3.657715 10.32677 
1 1 1    6    7    9 o  128.377   1.7482  164.809   4.4573  164.495   5.9597  165.206   6.7147  128.241   2.3236  128.514   2.6125 -0.2729797 3.496305 
1 1 1    6    7   10 o  206.192   1.6985  425.218   7.0038  428.053   9.9850  422.473   9.8266  206.868   2.4134  205.516   2.3907 1.352188 3.397039 
1 1 1    6    7   11 o  208.031   1.7155  432.776   7.1346  436.470   10.256  429.312   9.9316  208.891   2.4549  207.172   2.3969 1.718689 3.430993 
1 1 1    6    7   12 o  246.739   1.9730  608.690   9.7323  620.086   14.009  598.057   13.531  248.970   2.8133  244.509   2.7669 4.460922 3.945981 
1 1 1    6    7   13 o  249.325   2.1658  619.264   10.622  607.719   13.764  636.265   16.703  246.473   2.7922  252.177   3.3117 -5.703110 4.331674 
1 1 1    6    7   14 o  321.916   2.5182  1036.78   16.211  1047.18   23.152  1026.79   22.706  323.498   3.5784  320.335   3.5440 3.163025 5.036351 
1 1 1    6    7   15 o  318.520   2.4956  1015.02   15.896  1025.49   22.709  1004.96   22.257  320.128   3.5469  316.911   3.5115 3.217560 4.991137 
1 1 1    6    7   16 o  199.749   1.6848  399.110   6.7307  397.772   9.4970  400.460   9.5405  199.412   2.3813  200.085   2.3841 -0.6725159 3.369629 
1 1 1    6    7   17 o  280.937   2.2271  789.684   12.513  791.303   17.696  788.065   17.696  281.225   3.1463  280.649   3.1528 0.5762634 4.454103 
1 1 1    6    7   18 o  134.282   1.6996  176.382   4.3141  192.435   7.5846  168.705   5.2452  138.692   2.7343  129.872   2.0194 8.820099 3.399186 
1 1 1    6    7   19 o  356.328   2.7798  1270.82   19.811  1269.71   27.977  1271.93   28.056  356.173   3.9275  356.484   3.9351 -0.3104553 5.559694 
1 1 1    6    7   20 o  158.600   1.6311  252.491   5.1327  259.124   6.8909  244.225   7.6924  160.951   2.1407  156.249   2.4616 4.702255 3.262204 
1 1 1    6    7   21 o  121.714   1.5664  147.706   3.7866  152.152   5.7377  144.276   5.0400  123.329   2.3262  120.099   2.0983 3.230827 3.132729 
1 1 1    6    7   22 o  220.548   1.8289  486.578   8.0665  490.845   11.491  482.431   11.327  221.501   2.5938  219.595   2.5790 1.906311 3.657728 
1 1 1    6    7   23 o   58.787   2.2337   34.623   2.6231   36.296   3.6898   32.913   3.7298   60.226   3.0633   57.349   3.2518 2.877140 4.467444 
1 1 1    6    7   24 o  154.606   1.6235  238.538   4.9732  243.357   7.6031  234.934   6.5748  155.964   2.4374  153.249   2.1451 2.715027 3.246960 
1 1 1    6    7   25 o  172.918   1.5789  299.156   5.4601  302.435   7.7028  295.845   7.7409  173.871   2.2151  171.965   2.2507 1.905853 3.157888 
1 1 1    6    7   26 o  216.721   1.8130  469.970   7.8580  470.588   11.074  469.343   11.152  216.865   2.5532  216.577   2.5747 0.2882385 3.625976 
1 1 1    6    7   27 o   92.145   1.5687   85.001   2.8891   86.772   4.0400   83.148   4.1331   93.128   2.1691   91.161   2.2669 1.967316 3.137487 
1 1 1    6    7   28 o  182.900   1.6092  334.662   5.8854  331.195   8.2398  338.273   8.4093  181.933   2.2645  183.866   2.2868 -1.932724 3.218306 
1 1 1    6    7   29 o   78.442   1.7067   61.496   2.6756   64.775   3.8579   58.457   3.7138   80.455   2.3976   76.430   2.4296 4.024834 3.413366 
1 1 1    6    7   30 o  204.186   1.7307  417.141   7.0668  422.946   10.086  411.543   9.9044  205.581   2.4530  202.791   2.4420 2.789642 3.461345 
1 1 1    6    7   31 o  264.132   2.1185  698.270   11.190  707.947   15.990  688.984   15.664  265.924   3.0065  262.340   2.9855 3.583649 4.236986 
1 1 1    6    7   32 o  327.710   2.5740  1075.74   16.870  1082.21   23.975  1069.40   23.742  328.685   3.6471  326.735   3.6333 1.950043 5.147982 
1 1 1    6    7   33 o   89.270   1.7751   78.364   3.0538   74.799   3.7979   84.883   5.1365   86.457   2.1964   92.082   2.7891 -5.624527 3.550099 
1 1 1    6    7   34 o  113.287   1.4220  128.424   3.2216  128.975   4.5269  127.859   4.5857  113.533   1.9936  113.040   2.0284 0.4933167 2.844098 
1 1 1    6    7   35 o  160.017   1.4957  256.236   4.7867  257.490   6.7729  254.984   6.7659  160.409   2.1111  159.626   2.1193 0.7830048 2.991390 
1 1 1    6    7   36 o  141.744   1.4345  201.053   4.0661  201.486   5.7143  200.609   5.7871  141.899   2.0135  141.588   2.0437 0.3107910 2.868934 
1 1 1    6    7   37 f  167.813   1.5234  281.815   5.1127  284.392   7.2580  279.276   7.2032  168.574   2.1528  167.051   2.1560 1.523346 3.046756 
1 1 1    6    7   38 o   93.931   1.4960   88.270   2.8095   91.643   4.0091   85.016   3.9383   95.694   2.0947   92.168   2.1365 3.526123 2.992045 
1 1 1    6    7   39 o  184.541   1.6088  340.871   5.9377  341.942   8.3963  339.800   8.3980  184.831   2.2713  184.251   2.2790 0.5804596 3.217553 
1 1 1    6    7   40 o   40.588   2.8008   16.517   2.2719   17.416   3.2485   15.656   3.1786   41.671   3.8977   39.505   4.0230 2.165630 5.601511 
1 1 1    6    7   41 o  137.340   1.4106  188.726   3.8739  193.120   5.5248  184.477   5.4335  138.912   1.9886  135.767   2.0010 3.144730 2.821104 
1 1 1    6    7   42 o   88.507   1.5229   78.489   2.6925   82.401   3.7918   74.510   3.8239   90.736   2.0895   86.277   2.2161 4.459000 3.045770 
1 1 1    6    7   43 o  112.759   1.4130  127.275   3.1858  128.569   4.4702  125.939   4.5415  113.343   1.9720  112.175   2.0243 1.167900 2.826007 
1 1 1    6    7   44 o  140.872   1.4291  198.639   4.0263  199.656   5.6774  197.611   5.7109  141.235   2.0099  140.509   2.0322 0.7265472 2.858252 
1 1 1    6    7   45 o  113.564   1.4203  129.144   3.2244  131.914   4.5277  126.293   4.5930  114.803   1.9719  112.326   2.0445 2.476555 2.840509 
1 1 1    6    7   46 o  224.331   1.8539  504.035   8.3174  507.851   11.797  500.264   11.728  225.176   2.6196  223.487   2.6239 1.689087 3.707720 
1 1 1    6    7   47 o   61.243   2.0413   37.617   2.4980   38.769   3.4978   36.417   3.5688   62.204   2.8115   60.282   2.9601 1.922729 4.082541 
1 1 1    6    7   48 o   30.950   4.0772   9.9651   2.4317   10.354   3.4523   9.5822   3.4258   31.574   5.6734   30.327   5.8573 1.247030 8.154412 
1 1 1    6    7   49 o  153.352   1.6204  234.279   4.8622  229.848   6.2312  241.178   7.7746  151.527   2.0561  155.177   2.5051 -3.650269 3.240841 
1 1 1    6    7   50 o   46.394   2.6105   21.583   2.4206   20.516   3.3726   22.716   3.4763   45.212   3.7298   47.577   3.6533 -2.365467 5.220908 
1 1 1    6    7   51 o   74.943   1.8659   56.551   2.7818   60.093   3.8242   52.570   4.0541   77.456   2.4686   72.429   2.7987 5.027214 3.731826 
1 1 1    6    7   52 o  114.414   1.5142  131.031   3.4517  130.617   4.6771  131.527   5.1151  114.222   2.0474  114.606   2.2316 -0.3848114 3.028496 
1 1 1    6    7   53 o   87.593   1.6004   76.889   2.7799   77.169   3.7018   76.526   4.2097   87.786   2.1084   87.401   2.4083 0.3847961 3.200805 
1 1 1    6    7   54 o  127.747   1.4761  163.333   3.7211  162.843   4.8771  164.016   5.7563  127.533   1.9121  127.962   2.2492 -0.4288177 2.952129 
1 1 1    6    7   55 o   53.875   2.6330   27.168   2.4647   25.337   2.8101   33.271   5.1306   50.267   2.7952   57.482   4.4628 -7.214340 5.265902 
1 1 1    6    7   56 o   69.330   2.1932   48.261   2.6713   48.288   3.1087   48.186   5.2229   69.425   2.2389   69.234   3.7719 0.1915131 4.386314 
1 1 1    6    7   57 o   88.602   1.8784   78.815   2.9046   78.913   3.3685   78.534   5.7350   88.769   1.8973   88.436   3.2425 0.3339081 3.756784 
1 1 1    6    7   58 o   54.480   2.6727   29.177   2.5164   28.520   2.8880   31.247   5.1285   53.319   2.7082   55.642   4.6085 -2.322861 5.345352 
1 1 1    6    7   59 o   88.204   1.8421   77.902   2.8361   77.742   3.2869   78.369   5.6112   88.097   1.8655   88.310   3.1770 -0.2133179 3.684195 
1 1 1    6    7   60 o   87.405   1.8910   75.800   2.8599   74.950   3.2924   78.413   5.7725   86.495   1.9032   88.315   3.2681 -1.819420 3.781940 
1 1 1    6    7   61 f   44.921   3.2912   19.996   2.5694   19.579   2.9590   21.273   5.1799   44.114   3.3538   45.727   5.6639 -1.613014 6.582407 
1 1 1    6    7   62 o   59.683   2.5806   35.268   2.6935   34.595   3.1128   37.275   5.3732   58.687   2.6521   60.679   4.4276 -1.991379 5.161106 
1 1 1    6    7   63 o   54.664   2.8141   28.828   2.7207   27.387   3.1429   33.135   5.4344   52.180   3.0116   57.148   4.7547 -4.967762 5.628203 
1 1 1    6    7   64 o   77.319   2.2169   62.038   2.9852   64.092   3.4890   56.426   5.7670   79.921   2.1828   74.718   3.8592 5.202927 4.433728 
1 1 1    6    7   65 o   53.694   2.9242   28.371   2.8152   27.338   3.2887   31.201   5.4457   52.074   3.1577   55.313   4.9226 -3.238811 5.848348 
1 1 1    6    7   66 o   66.412   2.5839   42.821   2.9912   41.047   3.4346   48.394   6.0868   63.860   2.6892   68.963   4.4131 -5.103008 5.167860 
1 1 1    6    7   67 o   35.087   5.0377   13.576   2.9319   13.941   3.3380   12.344   6.1334   36.959   4.5158   33.214   9.0068 3.745079 10.07544 
1 1 1    6    7   68 o   79.866   2.4392   63.725   3.4041   62.794   3.9376   66.482   6.7730   78.973   2.4930   80.759   4.1934 -1.786118 4.878462 
1 1 1    6    7   69 o  103.614   2.1142  108.135   3.8452  107.778   4.4701  109.151   7.5398  103.539   2.1587  103.689   3.6358 -0.1505356 4.228324 
1 1 1    6    7   70 o   42.226   4.2717   17.539   3.2124   16.303   3.7168   21.189   6.3866   39.836   4.6652   44.617   7.1572 -4.781147 8.543433 
1 1 1    6    7   71 o   35.471   5.2175   13.259   3.2844   12.701   3.8361   14.792   6.3566   34.956   5.4871   35.985   8.8759 -1.029266 10.43499 
1 1 1    6    7   72 o   29.327   5.6685   10.390   3.4421   12.196   4.0864   5.9793   6.3867   33.561   6.3197   25.093   9.4123 8.468187 11.33710 
1 1 1    6    7   73 o   48.860   3.9510   26.117   3.3941   27.659   4.0301   22.355   6.2953   52.017   3.8738   45.703   6.8872 6.314278 7.901914 
1 1 1    6    7   74 o  129.952   2.0093  167.629   4.5630  164.350   5.2715  177.429   9.1122  127.813   2.0622  132.091   3.4492 -4.277435 4.018679 
1 1 1    6    7   75 o   96.589   2.2555   94.279   3.8682   93.854   4.5260   95.430   7.4507   96.503   2.3450   96.675   3.8535 -0.1721115 4.510934 
1 1 1    6    7   76 o   38.715   5.1207   17.061   3.3676   17.775   3.9291   15.085   6.5367   41.454   4.7391   35.976   9.0789 5.478767 10.24138 
1 1 1    6    7   77 o   28.634   6.0378   9.4558   3.5011   9.7750   4.0669   8.5421   6.8810   29.543   6.9845   27.724   9.8508 1.819031 12.07565 
1 1 1    6    7   78 o   39.559   5.5912   17.574   3.8415   17.687   4.4807   17.262   7.4633   41.085   5.4530   38.034   9.7628 3.051254 11.18248 
1 1 1    6    7   79 o   21.251   6.3332   2.3927   3.9711   2.4434   4.4865   2.2092   8.5328   19.073   7.6728   23.429   10.078 -4.355795 12.66644 
1 1 1    6    7   80 o   83.294   3.6005   73.556   4.8429   74.376   5.4627   70.545   10.468   85.485   3.1951   81.102   6.4533 4.382744 7.200943 
1 1 1    6    7   81 o   48.226   7.2815   20.654   5.3385   16.532   5.7849   44.315   13.860   38.007   7.8754   58.446   12.250 -20.43875 14.56305 
1 1 1    6    7   82 o   81.388   4.1992   68.460   6.8354   68.460   6.8354  ?   ?    81.388   4.1992  ?   ?       ?      ? 
1 1 1    6    7   83 o   67.005   6.6086   49.775   8.8562   49.775   8.8562  ?   ?    67.005   6.6086  ?   ?       ?      ? 
1 1 1    6    7   84 f   29.919   12.612   10.464   12.907   10.464   12.907  ?   ?    29.919   12.612  ?   ?       ?      ? 
1 1 1    6    7   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    8    0 o  115.682   1.9147  133.215   4.3790  139.815   6.7594  128.442   5.7485  118.127   2.8648  113.237   2.5411 0.000000 0.000000 
1 1 1    6    8    1 f  339.060   2.6471  1150.44   17.951  1152.95   25.445  1147.96   25.328  339.427   3.7482  338.693   3.7390 0.7347107 5.294246 
1 1 1    6    8    2 o  377.879   2.9385  1428.60   22.200  1451.67   31.896  1406.91   30.919  380.835   4.1877  374.922   4.1234 5.912079 5.876989 
1 1 1    6    8    3 o  265.074   2.1066  702.870   11.167  709.643   15.932  696.328   15.657  266.329   2.9910  263.819   2.9674 2.509491 4.213235 
1 1 1    6    8    4 o  134.745   1.3663  181.481   3.6809  186.506   5.2873  176.755   5.1275  136.554   1.9360  132.936   1.9286 3.617249 2.732658 
1 1 1    6    8    5 o  439.764   3.4048  1935.66   29.939  1963.46   42.932  1909.34   41.770  442.833   4.8475  436.695   4.7826 6.137787 6.809613 
1 1 1    6    8    6 o  137.783   1.5138  189.535   4.1051  191.855   6.4215  187.932   5.3384  138.492   2.3184  137.074   1.9473 1.417343 3.027664 
1 1 1    6    8    7 o  219.449   1.7989  481.692   7.8942  484.722   11.275  478.779   11.056  220.125   2.5611  218.773   2.5268 1.352661 3.597808 
1 1 1    6    8    8 o   46.852   2.4101   21.987   2.2559   21.263   3.2296   22.678   3.1525   46.096   3.5031   47.607   3.3110 -1.510681 4.820218 
1 1 1    6    8    9 o  187.762   1.7569  352.558   6.5209  351.961   8.5879  353.371   10.021  187.579   2.2891  187.945   2.6659 -0.3657074 3.513862 
1 1 1    6    8   10 o  352.449   2.7469  1242.35   19.352  1268.48   27.941  1218.26   26.828  356.005   3.9242  348.892   3.8447 7.112671 5.493745 
1 1 1    6    8   11 o  461.768   3.5751  2134.86   33.011  2160.31   47.251  2110.60   46.136  464.451   5.0868  459.085   5.0248 5.366211 7.150134 
1 1 1    6    8   12 o  427.712   3.3146  1831.68   28.354  1835.14   40.187  1828.25   40.011  428.113   4.6935  427.310   4.6817 0.8033752 6.629249 
1 1 1    6    8   13 o  362.812   2.8278  1317.41   20.517  1306.69   28.778  1328.49   29.259  361.313   3.9824  364.311   4.0157 -2.998047 5.655543 
1 1 1    6    8   14 o  265.513   2.1239  705.357   11.278  703.049   15.929  707.679   15.972  265.078   3.0045  265.949   3.0028 -0.8716125 4.247790 
1 1 1    6    8   15 o  179.343   1.5968  321.724   5.7273  318.675   8.0638  324.828   8.1359  178.486   2.2589  180.201   2.2574 -1.715042 3.193560 
1 1 1    6    8   16 o  191.758   1.6656  367.822   6.3874  370.339   9.0872  365.364   8.9802  192.406   2.3615  191.110   2.3495 1.296326 3.331141 
1 1 1    6    8   17 o  372.336   2.9034  1387.64   21.617  1404.15   30.924  1371.86   30.229  374.499   4.1287  370.173   4.0831 4.325775 5.806762 
1 1 1    6    8   18 o  150.559   1.4834  226.607   4.4646  231.133   6.4394  222.417   6.1954  152.006   2.1182  149.113   2.0774 2.892456 2.966865 
1 1 1    6    8   19 o  169.242   1.5552  286.518   5.2640  288.973   7.4825  284.112   7.4069  169.960   2.2013  168.525   2.1976 1.435364 3.110436 
1 1 1    6    8   20 o  140.972   1.4678  198.802   4.1384  198.527   5.8353  199.080   5.8700  140.874   2.0711  141.070   2.0805 -0.1958466 2.935656 
1 1 1    6    8   21 o  286.385   2.2758  820.765   13.033  830.299   18.635  811.637   18.234  288.011   3.2351  284.759   3.2016 3.252289 4.551519 
1 1 1    6    8   22 o  346.317   2.7131  1200.62   18.786  1220.84   26.980  1181.59   26.172  349.142   3.8638  343.491   3.8097 5.651459 5.426110 
1 1 1    6    8   23 o  244.716   1.9859  599.252   9.7180  606.943   13.891  591.878   13.601  246.253   2.8204  243.180   2.7964 3.073532 3.971739 
1 1 1    6    8   24 o  170.889   1.5485  292.195   5.2922  291.534   7.4764  292.859   7.4924  170.695   2.1900  171.082   2.1897 -0.3873901 3.096905 
1 1 1    6    8   25 o   31.081   4.1141   10.087   2.4608   6.6113   3.4474   13.697   3.5138   25.203   6.7160   36.959   4.7536 -11.75561 8.228106 
1 1 1    6    8   26 o   51.458   2.3740   26.535   2.4413   25.851   3.4917   27.190   3.4146   50.807   3.4363   52.109   3.2764 -1.302475 4.747927 
1 1 1    6    8   27 o   99.303   1.5033   98.755   2.9826  103.169   4.1997   94.262   4.2367  101.545   2.0679   97.060   2.1825 4.484886 3.006586 
1 1 1    6    8   28 o  198.934   1.6996  395.990   6.7617  402.164   9.6213  389.963   9.5048  200.466   2.3997  197.401   2.4075 3.064850 3.399221 
1 1 1    6    8   29 f  258.520   2.0821  668.699   10.761  683.324   15.492  655.065   14.958  261.247   2.9650  255.792   2.9239 5.454834 4.164145 
1 1 1    6    8   30 o   55.408   2.2784   30.747   2.5248   30.880   3.5713   30.614   3.5698   55.528   3.2158   55.288   3.2284 0.2402267 4.556775 
1 1 1    6    8   31 o   48.384   2.6340   23.513   2.5320   20.180   3.5447   26.986   3.6180   44.869   3.9500   51.899   3.4856 -7.030552 5.268017 
1 1 1    6    8   32 o   87.725   1.6147   77.041   2.8323   78.238   3.9811   75.815   4.0302   88.416   2.2513   87.034   2.3153 1.382057 3.229416 
1 1 1    6    8   33 o  144.834   1.4578  209.921   4.2226  210.390   5.9407  209.441   6.0031  144.999   2.0485  144.670   2.0748 0.3287964 2.915678 
1 1 1    6    8   34 o  144.507   1.4582  208.965   4.2143  211.145   5.9744  206.807   5.9455  145.257   2.0565  143.757   2.0679 1.500397 2.916406 
1 1 1    6    8   35 o  206.268   1.7431  425.899   7.1910  428.165   10.197  423.658   10.142  206.814   2.4653  205.722   2.4650 1.091553 3.486277 
1 1 1    6    8   36 o  135.954   1.4368  184.875   3.9056  189.271   5.6050  180.726   5.4452  137.524   2.0378  134.385   2.0260 3.139771 2.873558 
1 1 1    6    8   37 o  157.921   1.7184  249.694   5.4269  247.285   7.6954  252.077   7.6544  157.161   2.4483  158.680   2.4119 -1.518295 3.436740 
1 1 1    6    8   38 o  199.516   1.6959  398.514   6.7669  397.129   9.5085  399.936   9.6323  199.166   2.3871  199.867   2.4097 -0.7005920 3.391869 
1 1 1    6    8   39 o   82.962   1.6536   68.971   2.7373   74.906   3.8899   63.149   3.8526   86.505   2.2484   79.420   2.4255 7.084473 3.307279 
1 1 1    6    8   40 o  247.511   2.1592  614.689   10.601  606.364   15.991  621.216   14.160  245.983   3.2504  249.039   2.8430 -3.056564 4.318319 
1 1 1    6    8   41 o   79.869   1.6393   63.885   2.6176   64.766   3.6705   62.972   3.7341   80.432   2.2817   79.307   2.3542 1.124931 3.278537 
1 1 1    6    8   42 o   73.463   1.7389   54.050   2.5545   54.529   3.5886   53.558   3.6371   73.794   2.4315   73.131   2.4867 0.6626053 3.477878 
1 1 1    6    8   43 o  116.151   1.4217  135.038   3.3026  136.622   4.6734  133.458   4.6676  116.832   2.0001  115.470   2.0211 1.361595 2.843460 
1 1 1    6    8   44 o  110.869   1.4238  122.959   3.1561  126.525   4.5328  119.603   4.3970  112.429   2.0159  109.310   2.0113 3.118660 2.847620 
1 1 1    6    8   45 o   73.080   1.8624   53.056   2.7102   48.653   3.6336   58.577   4.0688   69.693   2.6069   76.468   2.6605 -6.775253 3.724754 
1 1 1    6    8   46 o  147.915   1.5573  219.513   4.5811  223.714   6.1935  214.440   6.8070  149.491   2.0715  146.340   2.3258 3.151520 3.114553 
1 1 1    6    8   47 o  111.839   1.4839  125.389   3.2753  126.275   4.3048  124.171   5.0470  112.320   1.9163  111.359   2.2661 0.9605103 2.967751 
1 1 1    6    8   48 o  123.868   1.4360  154.209   3.5130  157.668   4.6454  149.588   5.3689  125.508   1.8506  122.227   2.1963 3.281136 2.872027 
1 1 1    6    8   49 o  204.016   1.7705  416.571   7.0322  415.387   8.9650  418.465   11.338  203.679   2.2008  204.354   2.7741 -0.6756897 3.541028 
1 1 1    6    8   50 f  115.603   1.6963  135.439   3.5972  137.918   4.3228  129.857   6.4868  117.382   1.8413  113.824   2.8495 3.558212 3.392649 
1 1 1    6    8   51 o   70.768   2.1608   51.329   2.6495   52.490   3.0786   48.014   5.2026   72.398   2.1262   69.138   3.7625 3.260391 4.321671 
1 1 1    6    8   52 o   44.578   3.0899   17.715   2.4907   15.080   2.8759   25.620   4.9818   38.744   3.7114   50.411   4.9411 -11.66722 6.179758 
1 1 1    6    8   53 o  126.057   1.6465  159.796   3.6456  160.449   4.2453  157.965   7.1144  126.606   1.6766  125.507   2.8343 1.098457 3.293026 
1 1 1    6    8   54 o   46.008   3.0075   21.492   2.4634   21.715   2.8964   20.907   4.6835   46.516   3.1134   45.501   5.1466 1.014572 6.015029 
1 1 1    6    8   55 o   23.261   5.1123   4.1103   2.4764   2.3263   2.8808   9.1608   4.8472   17.114   6.3407   29.409   8.0212 -12.29515 10.22469 
1 1 1    6    8   56 o  174.016   1.8114  305.456   5.5382  307.425   6.4546  299.961   10.783  175.206   1.8420  172.826   3.1196 2.379166 3.622840 
1 1 1    6    8   57 o   37.495   3.8374   11.752   2.5417   7.7199   2.9539   23.250   4.9880   27.085   5.6392   47.906   5.2061 -20.82135 7.674887 
1 1 1    6    8   58 o   59.576   2.5054   36.749   2.5412   37.751   2.9328   33.731   5.0909   61.354   2.3900   57.799   4.4040 3.555523 5.010719 
1 1 1    6    8   59 o   43.860   3.3334   19.549   2.5719   19.646   3.0001   19.282   4.9954   44.188   3.3947   43.532   5.7377 0.6565628 6.666729 
1 1 1    6    8   60 o   63.582   2.4151   40.519   2.7007   40.297   3.1408   41.148   5.2905   63.359   2.4786   63.805   4.1458 -0.4463730 4.830215 
1 1 1    6    8   61 f   74.964   2.0555   53.820   2.7367   50.925   3.1660   62.378   5.4428   71.249   2.2218   78.678   3.4589 -7.429276 4.111000 
1 1 1    6    8   62 o  110.133   1.7598  123.383   3.4592  125.359   4.0788  118.322   6.5284  111.834   1.8236  108.432   3.0104 3.401863 3.519651 
1 1 1    6    8   63 o   24.953   4.6819   7.4316   2.7776   10.406   3.2448  -0.7255   5.3734   31.932   5.0808   17.975   7.8656 13.95698 9.363862 
1 1 1    6    8   64 f  132.809   1.8142  178.753   4.2117  180.215   4.8984  174.607   8.2487  134.047   1.8271  131.571   3.1347 2.476364 3.628302 
1 1 1    6    8   65 o   17.649   5.0980   1.4589   2.8667   3.1428   3.3022  -3.6913   5.7752   18.788   6.8093   16.509   7.5891 2.279009 10.19609 
1 1 1    6    8   66 f  102.846   2.0161  106.374   3.5951  106.042   4.1524  107.366   7.1842  102.750   2.0206  102.942   3.4894 -0.1922455 4.032251 
1 1 1    6    8   67 o   22.717   5.7983   3.1192   3.0814   1.1739   3.5377   9.2351   6.2727   16.400   6.7325   29.034   9.4421 -12.63418 11.59658 
1 1 1    6    8   68 f   20.079   5.5699   3.0675   3.1530   4.0558   3.6883   0.3850   6.0767   20.485   7.2187   19.674   8.4843 0.8110123 11.13974 
1 1 1    6    8   69 o   18.868   5.5175   1.8088   3.2798   2.9797   3.8442  -1.3235   6.2877   19.080   7.2634   18.657   8.3075 0.4227486 11.03501 
1 1 1    6    8   70 o   83.118   2.4574   70.644   3.6276   71.223   4.2592   69.113   6.9225   84.044   2.5339   82.192   4.2112 1.851997 4.914782 
1 1 1    6    8   71 o   80.457   2.5786   67.006   3.6249   68.171   4.2288   63.777   7.0382   82.176   2.5730   78.738   4.4694 3.437843 5.157113 
1 1 1    6    8   72 o   90.549   2.2871   82.101   3.7774   80.475   4.4809   86.094   7.0222   89.295   2.5090   91.803   3.8246 -2.508270 4.574134 
1 1 1    6    8   73 o   82.702   2.5196   68.513   3.7516   67.137   4.4112   72.110   7.1321   81.526   2.7054   83.878   4.2515 -2.351494 5.039258 
1 1 1    6    8   74 o   52.551   3.7272   28.551   3.5226   28.279   4.1555   29.245   6.6405   52.568   3.9525   52.534   6.3202 0.3422928E-01 7.454307 
1 1 1    6    8   75 o   70.801   2.9545   51.300   3.8199   50.997   4.5536   52.019   7.0176   70.837   3.2141   70.765   4.9584 0.7238770E-01 5.908968 
1 1 1    6    8   76 o   82.031   2.7651   68.545   4.0266   67.959   4.7093   70.136   7.7652   81.863   2.8763   82.200   4.7233 -0.3373184 5.530194 
1 1 1    6    8   77 o   32.131   7.7911   11.717   4.9622   11.717   4.9622  ?   ?    32.131   7.7911  ?   ?       ?      ? 
1 1 1    6    8   78 o   32.635   6.4791   11.772   3.9264   10.975   4.4882   14.372   8.1049   31.152   7.3197   34.119   10.693 -2.967424 12.95824 
1 1 1    6    8   79 o   35.965   6.3621   15.218   4.1430   15.490   4.7117   14.293   8.6991   38.083   6.1860   33.846   11.119 4.237640 12.72428 
1 1 1    6    8   80 f   47.057   6.7992   26.872   4.9217   27.318   5.4552   24.924   11.411   50.954   5.3531   43.161   12.500 7.792557 13.59848 
1 1 1    6    8   81 o  105.084   3.5359   99.863   6.0848   89.067   6.7309  148.140   14.233   93.063   3.6163  117.106   6.0772 -24.04327 7.071756 
1 1 1    6    8   82 o   25.423   11.332   3.1569   11.725   3.1569   11.725  ?   ?    25.423   11.332  ?   ?       ?      ? 
1 1 1    6    8   83 o   32.005   14.025   13.987   17.136   13.987   17.136  ?   ?    32.005   14.025  ?   ?       ?      ? 
1 1 1    6    8   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6    9    0 o   34.756   5.0221   12.694   3.0058   10.336   3.7382   17.008   5.0557   29.835   7.2349   39.677   6.9672 -0.000000 0.000000 
1 1 1    6    9    1 o  233.671   1.8973  546.241   8.8662  542.191   12.465  550.388   12.613  232.794   2.6774  234.547   2.6889 -1.752594 3.794502 
1 1 1    6    9    2 o  224.819   1.8410  505.647   8.2775  507.586   11.763  503.745   11.650  225.245   2.6112  224.392   2.5959 0.8532410 3.681999 
1 1 1    6    9    3 o  386.324   3.0073  1494.24   23.236  1488.83   32.736  1499.73   32.986  385.621   4.2446  387.028   4.2614 -1.406982 6.014678 
1 1 1    6    9    4 o  115.647   1.3553  133.715   3.1333  135.748   4.5102  131.820   4.3561  116.496   1.9358  114.799   1.8973 1.697197 2.710519 
1 1 1    6    9    5 o  185.363   1.6036  343.247   5.9384  353.237   8.6452  334.322   8.1712  187.912   2.3003  182.813   2.2349 5.098557 3.207206 
1 1 1    6    9    6 o   78.458   1.5318   61.570   2.4034   62.850   3.4166   60.317   3.3816   79.265   2.1552   77.651   2.1774 1.614052 3.063655 
1 1 1    6    9    7 o   84.586   1.4889   71.585   2.5172   71.159   3.6215   71.984   3.5012   84.342   2.1469   84.830   2.0636 -0.4887238 2.977876 
1 1 1    6    9    8 o  187.697   1.6178  352.432   6.0729  353.121   8.6318  351.756   8.5456  187.879   2.2972  187.516   2.2786 0.3628235 3.235609 
1 1 1    6    9    9 o   95.952   1.5985   92.743   3.0239   96.295   3.9997   88.003   4.6199   98.115   2.0383   93.789   2.4629 4.325867 3.196974 
1 1 1    6    9   10 o  204.207   1.7239  417.196   7.0408  416.730   9.9621  417.662   9.9522  204.092   2.4406  204.321   2.4354 -0.2284393 3.447864 
1 1 1    6    9   11 o  410.902   3.1970  1691.16   26.273  1695.64   37.254  1686.72   37.058  411.443   4.5272  410.361   4.5153 1.081879 6.394027 
1 1 1    6    9   12 o  533.155   4.1261  2850.11   43.990  2880.95   62.900  2820.59   61.545  535.969   5.8678  530.341   5.8024 5.627258 8.252221 
1 1 1    6    9   13 o   40.965   3.5584   18.727   2.5470   10.671   3.8692   24.887   3.3835   32.068   6.2559   49.862   3.3929 -17.79319 7.116736 
1 1 1    6    9   14 o  146.133   1.4712  213.585   4.2982  215.316   6.1775  211.960   5.9843  146.706   2.1054  145.559   2.0556 1.146194 2.942494 
1 1 1    6    9   15 o  244.482   1.9866  597.528   9.7054  613.397   14.084  583.176   13.393  247.568   2.8444  241.397   2.7741 6.170822 3.973224 
1 1 1    6    9   16 o  181.729   1.7619  330.433   6.3109  330.738   9.7961  330.217   8.2514  181.791   2.6943  181.668   2.2710 0.1225739 3.523768 
1 1 1    6    9   17 o   47.247   2.6574   22.483   2.4965   20.763   3.6380   24.015   3.4322   45.525   3.9957   48.970   3.5044 -3.445557 5.314701 
1 1 1    6    9   18 o  126.698   1.5909  160.943   3.9674  158.775   6.1645  162.476   5.1835  125.961   2.4470  127.435   2.0338 -1.473701 3.181856 
1 1 1    6    9   19 o  112.902   1.4582  127.503   3.2923  129.705   4.7002  125.382   4.6131  113.859   2.0640  111.945   2.0604 1.913605 2.916425 
1 1 1    6    9   20 o  105.032   1.5013  110.206   3.1513  115.360   4.5629  105.506   4.3574  107.376   2.1247  102.688   2.1217 4.688522 3.002636 
1 1 1    6    9   21 o   29.841   4.3346   9.2593   2.5003   10.318   3.6001   8.2732   3.4751   31.544   5.9246   28.138   6.3288 3.405630 8.669168 
1 1 1    6    9   22 o  182.662   1.6230  333.706   5.9266  328.702   8.2348  339.083   8.5364  181.243   2.2718  184.080   2.3187 -2.837280 3.246089 
1 1 1    6    9   23 o  180.887   1.6118  327.371   5.8305  324.046   8.1763  330.811   8.3167  179.953   2.2718  181.821   2.2871 -1.867889 3.223610 
1 1 1    6    9   24 o   93.835   1.5678   88.090   2.9420   89.382   4.1984   86.844   4.1239   94.510   2.2212   93.159   2.2133 1.351341 3.135668 
1 1 1    6    9   25 o  318.807   2.7174  1018.22   17.135  1016.47   22.606  1020.58   26.270  318.534   3.5485  319.079   4.1166 -0.5442505 5.434882 
1 1 1    6    9   26 o   50.086   2.5952   25.127   2.5959   23.316   3.6283   27.027   3.7156   48.235   3.7611   51.938   3.5770 -3.702816 5.190443 
1 1 1    6    9   27 o  120.072   1.5700  143.947   3.7149  142.345   4.8426  146.237   5.7910  119.270   2.0301  120.874   2.3955 -1.604286 3.139994 
1 1 1    6    9   28 o   70.455   2.0320   49.042   2.8347   45.321   3.7055   54.292   4.4014   67.280   2.7538   73.630   2.9889 -6.350204 4.064063 
1 1 1    6    9   29 o   83.316   1.8561   69.908   3.0316   71.698   3.9443   67.324   4.7389   84.637   2.3301   81.995   2.8897 2.642113 3.712137 
1 1 1    6    9   30 o   64.298   2.1064   41.347   2.7045   38.187   3.7557   44.750   3.8977   61.748   3.0411   66.848   2.9154 -5.099457 4.212814 
1 1 1    6    9   31 o  135.262   1.5875  183.804   4.2483  188.127   5.6477  178.170   6.4475  137.110   2.0596  133.414   2.4164 3.695740 3.174990 
1 1 1    6    9   32 o  203.135   1.8715  413.450   7.5251  415.242   9.9647  411.073   11.479  203.666   2.4463  202.605   2.8330 1.061768 3.743020 
1 1 1    6    9   33 o  168.580   1.6896  284.231   5.6138  282.929   7.3324  286.074   8.7267  168.129   2.1806  169.030   2.5814 -0.9013367 3.379145 
1 1 1    6    9   34 o   70.363   1.9741   49.535   2.7765   47.865   3.8519   51.340   4.0058   69.131   2.7860   71.596   2.7975 -2.464905 3.948135 
1 1 1    6    9   35 o  192.798   1.8195  371.845   6.9302  369.914   9.1046  374.503   10.686  192.223   2.3682  193.373   2.7630 -1.149338 3.639067 
1 1 1    6    9   36 o   58.780   2.4728   34.186   2.8685   32.067   3.7182   37.302   4.5082   56.567   3.2866   60.993   3.6956 -4.426449 4.945623 
1 1 1    6    9   37 o   91.068   1.7654   83.138   3.1627   83.586   4.1224   82.498   4.9307   91.377   2.2557   90.759   2.7164 0.6179886 3.530854 
1 1 1    6    9   38 o   74.308   1.8676   54.970   2.7656   49.129   3.7613   61.843   4.0804   70.036   2.6852   78.581   2.5963 -8.545158 3.735131 
1 1 1    6    9   39 o  116.557   1.7982  136.464   3.9527  137.289   4.8495  134.829   6.8226  117.113   2.0704  116.001   2.9407 1.112061 3.596482 
1 1 1    6    9   40 o  174.075   1.9322  304.630   6.3567  306.909   7.8192  300.188   10.916  175.088   2.2329  173.061   3.1539 2.026291 3.864309 
1 1 1    6    9   41 o   99.199   1.9196   97.227   3.6293   94.269   4.4650  102.987   6.2308   97.030   2.3008  101.368   3.0734 -4.337097 3.839179 
1 1 1    6    9   42 o   59.773   2.7454   37.786   2.9350   40.609   3.5249   31.404   5.2997   63.664   2.7684   55.882   4.7418 7.781681 5.490767 
1 1 1    6    9   43 o   65.766   2.0611   43.060   2.6847   41.424   3.5297   45.307   4.1355   64.302   2.7446   67.231   3.0755 -2.929810 4.122130 
1 1 1    6    9   44 o  105.886   1.7319  109.348   3.1738  106.554   3.6415  118.177   6.4733  103.184   1.7646  108.587   2.9807 -5.403046 3.463832 
1 1 1    6    9   45 o  169.524   1.8009  286.127   5.2906  284.385   6.1020  291.400   10.618  168.564   1.8100  170.484   3.1140 -1.920395 3.601800 
1 1 1    6    9   46 o  226.818   2.1559  520.851   8.6170  526.694   10.071  504.888   16.646  229.350   2.1956  224.285   3.7110 5.065796 4.311852 
1 1 1    6    9   47 o  165.453   1.8343  273.477   5.5390  272.360   6.5934  276.155   10.211  164.943   1.9987  165.964   3.0763 -1.021057 3.668572 
1 1 1    6    9   48 f  270.471   2.4996  739.575   11.865  745.401   13.827  723.294   23.112  272.755   2.5346  268.187   4.3089 4.567566 4.999107 
1 1 1    6    9   49 o   75.018   2.0622   53.807   2.7509   50.950   3.1847   62.204   5.4594   71.321   2.2327   78.715   3.4679 -7.393517 4.124422 
1 1 1    6    9   50 o   99.287   1.7620   97.404   3.0921   95.873   3.5959  101.751   6.0574   97.858   1.8373  100.716   3.0072 -2.857666 3.524026 
1 1 1    6    9   51 o   66.624   2.2133   44.162   2.6467   43.686   3.1104   45.414   5.0387   66.029   2.3553   67.220   3.7480 -1.190712 4.426588 
1 1 1    6    9   52 o   63.683   2.2809   40.221   2.5911   39.635   3.0308   41.814   4.9951   62.886   2.4097   64.479   3.8734 -1.592888 4.561803 
1 1 1    6    9   53 o   56.218   2.5148   31.446   2.5520   31.028   3.0085   32.519   4.8186   55.619   2.7046   56.816   4.2406 -1.196579 5.029624 
1 1 1    6    9   54 f  101.143   1.6827  102.514   3.0215  102.460   3.5359  102.662   5.8170  101.152   1.7478  101.133   2.8759 0.1953125E-01 3.365347 
1 1 1    6    9   55 o   83.735   1.8506   68.952   2.7513   67.370   3.2029   73.405   5.3742   82.002   1.9529   85.469   3.1439 -3.466812 3.701109 
1 1 1    6    9   56 o   53.661   2.6947   28.675   2.5578   28.305   2.9787   29.715   4.9908   53.098   2.8049   54.224   4.6021 -1.125992 5.389496 
1 1 1    6    9   57 o  157.029   1.7290  245.281   4.7047  243.189   5.4235  251.642   9.4570  155.815   1.7404  158.243   2.9881 -2.427658 3.457998 
1 1 1    6    9   58 o   57.638   2.4957   33.502   2.5244   33.524   2.9368   33.443   4.9400   57.782   2.5413   57.495   4.2960 0.2869949 4.991387 
1 1 1    6    9   59 o   91.717   1.8122   85.378   2.9604   86.494   3.4836   82.478   5.6166   92.897   1.8750   90.537   3.1018 2.359711 3.624490 
1 1 1    6    9   60 o   63.633   2.3784   40.077   2.7229   39.153   3.1963   42.523   5.1991   62.427   2.5600   64.840   4.0092 -2.412346 4.756849 
1 1 1    6    9   61 o   59.870   2.5433   36.882   2.7014   37.705   3.1806   34.752   5.1173   61.239   2.5969   58.502   4.3736 2.736526 5.086515 
1 1 1    6    9   62 o   55.104   2.8257   29.923   2.8002   28.854   3.2780   32.806   5.3865   53.495   3.0639   56.714   4.7488 -3.219242 5.651412 
1 1 1    6    9   63 o  133.212   1.7954  179.197   4.1635  179.852   4.8264  177.293   8.2316  133.896   1.8023  132.528   3.1056 1.368622 3.590702 
1 1 1    6    9   64 o   65.418   2.6208   40.432   3.0596   37.162   3.5337   50.222   6.1152   60.684   2.9116   70.152   4.3586 -9.467789 5.241633 
1 1 1    6    9   65 o   45.856   3.8335   20.211   3.1529   18.479   3.6521   25.277   6.2472   42.546   4.2919   49.165   6.3532 -6.619816 7.667095 
1 1 1    6    9   66 o   74.121   2.5890   56.602   3.3477   57.462   3.8992   54.192   6.5295   75.502   2.5822   72.740   4.4882 2.762177 5.178018 
1 1 1    6    9   67 o   63.937   2.9615   40.953   3.3356   40.007   3.8697   43.688   6.5798   62.861   3.0780   65.012   5.0604 -2.151482 5.922984 
1 1 1    6    9   68 o  107.124   2.1267  114.642   4.0008  113.073   4.6409  119.180   7.8947  106.007   2.1890  108.240   3.6468 -2.233276 4.253335 
1 1 1    6    9   69 o   52.496   3.5856   27.477   3.4330   26.003   4.0459   31.265   6.4871   50.422   4.0120   54.569   5.9440 -4.146282 7.171289 
1 1 1    6    9   70 o   26.524   6.0587   7.8439   3.5097   8.3225   4.1421   6.6259   6.6082   27.278   7.4038   25.771   9.5924 1.507643 12.11731 
1 1 1    6    9   71 o   41.281   4.9603   19.533   3.4811   20.935   4.1242   16.059   6.4918   45.106   4.5717   37.457   8.8045 7.648643 9.920652 
1 1 1    6    9   72 o   36.896   5.4236   15.923   3.5410   17.097   4.1751   12.915   6.6835   40.569   5.1456   33.223   9.5490 7.346786 10.84717 
1 1 1    6    9   73 o   28.836   5.8005   10.166   3.6347   12.345   4.3547   5.1641   6.5989   33.477   6.7408   24.194   9.4417 9.283028 11.60102 
1 1 1    6    9   74 o   63.260   3.5324   40.870   4.4692   40.870   4.4692  ?   ?    63.260   3.5324  ?   ?       ?      ? 
1 1 1    6    9   75 o   31.452   6.1019   11.963   3.8351   13.112   4.5015   8.9216   7.3239   34.492   6.7667   28.412   10.156 6.079521 12.20388 
1 1 1    6    9   76 o   77.660   3.0675   60.108   4.1999   57.802   4.8600   66.909   8.3464   75.361   3.2245   79.958   5.2192 -4.597572 6.134923 
1 1 1    6    9   77 o   21.316   6.3721   1.3147   4.1503  -0.1984   4.8132   5.7009   8.1947   16.977   7.4365   25.656   10.350 -8.679146 12.74417 
1 1 1    6    9   78 o   66.190   4.2902   50.641   4.5211   54.003   5.1688   39.691   9.3285   72.645   3.5576   59.735   7.8082 12.90982 8.580472 
1 1 1    6    9   79 f   59.269   6.7866   44.195   4.9922   45.326   5.3739   37.075   13.486   66.292   4.0532   52.247   12.954 14.04561 13.57317 
1 1 1    6    9   80 o   42.971   7.0704   29.887   5.8611   33.923   6.4474   10.677   14.067   55.979   5.7588   29.964   12.915 26.01524 14.14076 
1 1 1    6    9   81 o   48.962   10.687   30.979   10.176   30.979   10.176  ?   ?    48.962   10.687  ?   ?       ?      ? 
1 1 1    6    9   82 o   44.557   13.877   31.950   13.680   31.950   13.680  ?   ?    44.557   13.877  ?   ?       ?      ? 
1 1 1    6   10    0 o   76.764   2.1018   60.461   3.0916   54.359   4.9756   64.299   3.9456   73.469   3.4019   80.059   2.4694 0.000000 0.000000 
1 1 1    6   10    1 o  194.790   1.6409  379.613   6.3919  382.715   9.1272  376.627   8.9542  195.570   2.3335  194.009   2.3077 1.560440 3.281845 
1 1 1    6   10    2 o  309.001   2.4346  956.080   15.045  961.286   21.393  950.986   21.163  309.832   3.4523  308.170   3.4336 1.662048 4.869128 
1 1 1    6   10    3 o  199.273   1.8201  395.900   7.1387  389.170   9.2662  405.726   11.197  197.210   2.3493  201.336   2.7807 -4.125259 3.640256 
1 1 1    6   10    4 o  227.641   1.8502  518.625   8.4237  518.027   11.929  519.221   11.897  227.510   2.6217  227.773   2.6116 -0.2627563 3.700462 
1 1 1    6   10    5 o  114.318   1.3069  130.752   2.9878  128.726   4.2309  132.768   4.2199  113.434   1.8649  115.202   1.8315 -1.768044 2.613874 
1 1 1    6   10    6 o  150.132   1.4127  225.348   4.2401  219.738   5.8988  231.345   6.0990  148.200   1.9902  152.064   2.0054 -3.863159 2.825312 
1 1 1    6   10    7 o   62.897   1.6862   39.617   2.1195   38.591   3.0320   40.596   2.9640   62.100   2.4413   63.694   2.3267 -1.594696 3.372466 
1 1 1    6   10    8 o  102.556   1.6427  108.099   3.2076   95.245   5.2527  115.743   4.0505   97.550   2.6923  107.561   1.8829 -10.01056 3.285399 
1 1 1    6   10    9 o  273.650   2.1774  749.510   11.914  758.835   17.063  740.639   16.643  275.308   3.0990  271.991   3.0596 3.316772 4.354830 
1 1 1    6   10   10 o  284.139   2.2540  807.947   12.804  821.549   18.434  795.269   17.797  286.445   3.2177  281.833   3.1574 4.612000 4.508009 
1 1 1    6   10   11 o  138.661   1.3994  191.975   3.8757  199.623   5.6617  185.230   5.3167  141.253   2.0041  136.068   1.9537 5.185730 2.798810 
1 1 1    6   10   12 o  100.609   1.6602  101.375   3.3214  100.486   4.9594  102.099   4.4725  100.205   2.4746  101.014   2.2138 -0.8084641 3.320346 
1 1 1    6   10   13 o  283.722   2.4391  805.533   13.676  810.212   21.050  802.116   17.991  284.403   3.7008  283.041   3.1781 1.361938 4.878131 
1 1 1    6   10   14 o  128.823   1.4327  166.045   3.6912  164.346   5.2240  167.738   5.2163  128.164   2.0380  129.481   2.0143 -1.316681 2.865467 
1 1 1    6   10   15 f  148.691   1.6079  222.303   4.7411  230.511   6.3756  212.149   7.0913  151.783   2.1002  145.598   2.4352 6.184723 3.215798 
1 1 1    6   10   16 o   65.499   2.2267   43.108   2.8175   42.371   4.6077   43.549   3.5607   65.039   3.5423   65.960   2.6992 -0.9209061 4.453450 
1 1 1    6   10   17 o  192.379   1.8074  371.869   6.9193  387.999   9.4539  353.260   10.154  196.900   2.4007  187.859   2.7026 9.040802 3.614894 
1 1 1    6   10   18 o  168.702   1.5537  284.786   5.2421  283.618   7.3701  285.983   7.4577  168.352   2.1889  169.052   2.2057 -0.6995087 3.107486 
1 1 1    6   10   19 f  148.160   1.6118  220.384   4.7250  224.760   6.2763  214.659   7.1785  149.872   2.0939  146.448   2.4509 3.423996 3.223532 
1 1 1    6   10   20 o  142.556   1.4699  203.314   4.1904  200.793   5.8692  205.934   5.9848  141.655   2.0717  143.457   2.0859 -1.801254 2.939877 
1 1 1    6   10   21 o  116.329   1.4733  135.373   3.4266  130.419   4.8026  140.509   4.8905  114.162   2.1034  118.497   2.0635 -4.335503 2.946635 
1 1 1    6   10   22 o  143.397   1.4884  205.444   4.2649  197.984   5.8822  213.713   6.1928  140.658   2.0910  146.137   2.1188 -5.479187 2.976851 
1 1 1    6   10   23 o   76.264   1.8307   58.233   2.7920   57.306   3.9564   59.153   3.9406   75.658   2.6147   76.870   2.5631 -1.211731 3.661445 
1 1 1    6   10   24 o  233.849   2.0825  548.768   9.6607  556.930   12.921  538.420   14.548  235.847   2.7393  231.850   3.1374 3.997391 4.164940 
1 1 1    6   10   25 o  158.944   1.6697  253.462   5.2361  256.590   6.8862  249.174   8.0619  160.122   2.1503  157.766   2.5550 2.356201 3.339444 
1 1 1    6   10   26 o  158.117   1.6644  249.498   5.1773  246.178   6.7192  254.349   8.1225  156.839   2.1421  159.395   2.5479 -2.555862 3.328699 
1 1 1    6   10   27 f  112.780   1.6560  127.130   3.6741  126.290   4.7752  128.348   5.7520  112.334   2.1254  113.226   2.5401 -0.8921814 3.311996 
1 1 1    6   10   28 o   65.620   2.0836   43.121   2.7340   42.736   3.8206   43.525   3.9139   65.321   2.9245   65.919   2.9687 -0.5986023 4.167270 
1 1 1    6   10   29 o   79.449   1.9955   63.274   3.1118   63.499   4.0346   62.944   4.8888   79.636   2.5332   79.263   3.0839 0.3727722 3.990903 
1 1 1    6   10   30 o   98.641   1.9745   97.724   3.6258   98.198   4.3937   96.713   6.4195   99.046   2.2180   98.237   3.2674 0.8089600 3.949093 
1 1 1    6   10   31 f   46.180   3.1222   21.161   2.8481   19.933   3.7036   22.939   4.4557   44.570   4.1548   47.791   4.6616 -3.221352 6.244457 
1 1 1    6   10   32 o   65.846   2.2361   44.190   2.8042   46.058   3.5119   40.902   4.6581   67.821   2.5891   63.871   3.6465 3.950459 4.472127 
1 1 1    6   10   33 o  159.057   1.8848  254.825   5.6478  257.782   6.9321  248.988   9.7403  160.478   2.1598  157.637   3.0895 2.841217 3.769583 
1 1 1    6   10   34 o  156.422   1.8732  246.637   5.5553  250.111   6.8678  240.062   9.4486  158.065   2.1724  154.778   3.0523 3.287231 3.746474 
1 1 1    6   10   35 o   44.262   3.1773   19.923   2.7296   20.772   3.5069   18.620   4.3478   45.498   3.8539   43.025   5.0527 2.473824 6.354698 
1 1 1    6   10   36 o  205.246   2.0935  418.378   7.6957  413.812   9.0307  430.488   14.707  203.309   2.2209  207.183   3.5494 -3.874176 4.186969 
1 1 1    6   10   37 o  160.822   1.7947  256.872   4.9571  254.844   5.6899  263.258   10.098  159.578   1.7828  162.066   3.1153 -2.487595 3.589324 
1 1 1    6   10   38 o   75.716   2.2177   56.392   2.8775   55.412   3.2921   59.565   5.9229   74.394   2.2126   77.037   3.8442 -2.642662 4.435434 
1 1 1    6   10   39 o   93.434   1.9242   86.876   3.1421   86.264   3.6391   88.667   6.2289   92.834   1.9600   94.035   3.3120 -1.200623 3.848497 
1 1 1    6   10   40 o  159.632   1.7855  255.286   5.0010  255.350   5.8146  255.104   9.8027  159.731   1.8201  159.533   3.0723 0.1980896 3.570988 
1 1 1    6   10   41 o  149.620   1.7450  224.642   4.5917  225.115   5.3480  223.316   8.9565  149.977   1.7829  149.264   3.0002 0.7124786 3.490006 
1 1 1    6   10   42 o   84.414   1.9706   71.803   2.9528   72.275   3.4614   70.541   5.6591   84.968   2.0369   83.861   3.3741 1.106987 3.941248 
1 1 1    6   10   43 o   77.774   2.0916   60.710   2.8835   60.805   3.3731   60.453   5.5574   77.929   2.1642   77.619   3.5799 0.3097229 4.183264 
1 1 1    6   10   44 o  284.681   2.6932  814.311   13.895  815.154   16.482  812.239   25.836  285.178   2.8897  284.183   4.5456 0.9953003 5.386394 
1 1 1    6   10   45 o   71.539   2.1932   51.348   2.7771   51.369   3.2450   51.290   5.3684   71.616   2.2656   71.462   3.7561 0.1535645 4.386491 
1 1 1    6   10   46 o   74.130   2.1781   57.527   2.8351   60.466   3.3444   50.020   5.3448   77.701   2.1521   70.559   3.7874 7.141266 4.356148 
1 1 1    6   10   47 o   51.284   2.9301   26.888   2.6103   27.349   3.0332   25.573   5.1253   52.221   2.9042   50.347   5.0899 1.873280 5.860187 
1 1 1    6   10   48 o  114.352   1.7433  135.211   3.6615  142.347   4.4478  120.206   6.4493  119.235   1.8651  109.468   2.9458 9.766739 3.486580 
1 1 1    6   10   49 o   20.987   5.2570   3.7967   2.5319   3.6472   2.9588   4.2055   4.8930   19.462   6.4848   22.512   8.2759 -3.049404 10.51395 
1 1 1    6   10   50 o   68.876   2.1972   48.701   2.6761   50.005   3.1475   45.296   5.0840   70.644   2.2277   67.108   3.7879 3.535431 4.394395 
1 1 1    6   10   51 o   55.515   2.5428   29.591   2.5522   27.867   2.9831   34.298   4.9296   52.696   2.8305   58.335   4.2252 -5.639156 5.085675 
1 1 1    6   10   52 o   44.311   3.1166   17.956   2.5290   15.547   2.9507   24.623   4.9087   39.296   3.7545   49.327   4.9756 -10.03174 6.233220 
1 1 1    6   10   53 o   86.929   1.8747   73.245   3.0075   69.431   3.5725   82.524   5.5725   83.229   2.1462   90.628   3.0744 -7.398964 3.749393 
1 1 1    6   10   54 o   35.399   4.2608   13.885   2.5810   15.058   3.0692   11.053   4.7696   38.646   3.9709   32.152   7.5398 6.493248 8.521552 
1 1 1    6   10   55 o   76.352   2.0403   58.932   2.7412   59.317   3.1979   57.866   5.3224   76.916   2.0788   75.787   3.5114 1.129700 4.080646 
1 1 1    6   10   56 o  119.860   1.6643  144.403   3.4950  144.651   4.0624  143.697   6.8568  120.161   1.6904  119.560   2.8675 0.6014481 3.328679 
1 1 1    6   10   57 f  103.367   1.7344  108.336   3.1766  109.595   3.7250  104.979   6.0820  104.577   1.7810  102.157   2.9768 2.420021 3.468881 
1 1 1    6   10   58 o   23.857   5.2691   5.4776   2.5653   4.8193   3.0154   7.2023   4.8807   21.492   6.4801   26.223   8.3104 -4.730484 10.53818 
1 1 1    6   10   59 o   49.435   3.2855   26.986   2.7895   29.594   3.3051   20.530   5.2011   54.189   3.0496   44.680   5.8204 9.509418 6.570962 
1 1 1    6   10   60 o   44.137   3.7121   21.313   2.8252   22.939   3.3335   17.168   5.3227   47.629   3.4994   40.645   6.5477 6.983471 7.424159 
1 1 1    6   10   61 o   89.110   2.0378   79.232   3.1735   78.353   3.6733   81.820   6.3019   88.323   2.0794   89.896   3.5051 -1.572189 4.075531 
1 1 1    6   10   62 o   49.493   3.3856   23.631   2.9768   22.029   3.4380   28.428   5.9499   46.588   3.6898   52.398   5.6777 -5.809517 6.771269 
1 1 1    6   10   63 o   69.955   2.6006   49.938   3.1748   50.203   3.6887   49.179   6.2358   70.579   2.6131   69.330   4.4971 1.248405 5.201234 
1 1 1    6   10   64 o   33.503   5.1091   12.147   3.0996   12.152   3.6672   12.135   5.8002   34.262   5.3517   32.744   8.7048 1.518055 10.21830 
1 1 1    6   10   65 o   86.007   2.3046   74.997   3.5470   74.987   4.1740   75.022   6.7285   86.263   2.4194   85.751   3.9233 0.5124435 4.609295 
1 1 1    6   10   66 o   53.782   3.4212   28.304   3.2902   26.579   3.8208   33.255   6.4721   51.092   3.7391   56.472   5.7303 -5.380234 6.842340 
1 1 1    6   10   67 o   28.589   6.0391   8.1283   3.4132   6.5026   3.9937   12.533   6.5738   24.366   7.4801   32.812   9.4832 -8.446070 12.07817 
1 1 1    6   10   68 o   33.219   5.6170   13.099   3.4631   14.214   4.0274   9.9351   6.7837   36.897   5.4576   29.541   9.8192 7.355730 11.23398 
1 1 1    6   10   69 o   57.382   3.5601   34.892   3.6602   36.040   4.3558   32.133   6.7515   59.485   3.6613   55.279   6.1068 4.205860 7.120203 
1 1 1    6   10   70 o   25.139   5.4604   7.3093   3.5752   10.967   4.2285  -1.8618   6.6954   31.488   6.9030   18.790   8.4625 12.69820 10.92085 
1 1 1    6   10   71 o   18.288   5.6480   0.2284   3.6175   0.4070   4.3038  -0.2016   6.6774   16.754   7.1806   19.821   8.7202 -3.067011 11.29609 
1 1 1    6   10   72 o   23.212   6.1410   5.3152   3.7943   6.3557   4.5638   2.9860   6.8280   24.129   8.0539   22.295   9.2727 1.833736 12.28200 
1 1 1    6   10   73 o   23.751   6.4980   4.5241   3.9709   3.5515   4.6234   7.2589   7.7527   20.558   7.9276   26.943   10.298 -6.384157 12.99591 
1 1 1    6   10   74 o   40.409   5.9550   19.381   4.1738   20.308   4.8532   16.748   8.1794   43.943   5.5222   36.874   10.552 7.068680 11.91000 
1 1 1    6   10   75 o   72.542   3.4387   51.481   4.3103   48.422   4.9159   61.652   8.9642   68.826   3.5713   76.259   5.8775 -7.432930 6.877410 
1 1 1    6   10   76 o   41.283   6.1381   18.428   4.3743   17.133   5.0129   22.560   8.9564   39.972   6.2705   42.595   10.554 -2.623241 12.27625 
1 1 1    6   10   77 o   33.240   6.9458   13.155   4.4140   13.168   4.9505   13.102   9.7486   34.015   7.4796   32.466   11.706 1.549152 13.89162 
1 1 1    6   10   78 o   41.227   7.4279   23.605   5.6732   24.780   6.3445   18.918   12.672   47.218   6.7183   35.236   13.250 11.98122 14.85583 
1 1 1    6   10   79 o   53.175   7.3182   30.742   6.6309   25.519   7.5587   48.186   13.813   46.414   8.4559   59.936   11.947 -13.52213 14.63635 
1 1 1    6   10   80 o   28.721   12.274   9.5624   12.512   9.5624   12.512  ?   ?    28.721   12.274  ?   ?       ?      ? 
1 1 1    6   10   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   11    0 o   69.264   3.8650   55.199   3.0509   56.874   3.2352   41.746   9.1687   75.311   2.1518   63.218   7.4245 -0.000000 0.000000 
1 1 1    6   11    1 o  163.434   1.5807  267.022   5.0887  265.738   6.6362  268.854   7.9277  162.967   2.0361  163.900   2.4185 -0.9331360 3.161405 
1 1 1    6   11    2 o   99.664   1.1810   99.342   2.3534   96.199   3.3010  102.590   3.3560   98.062   1.6831  101.267   1.6570 -3.205551 2.361904 
1 1 1    6   11    3 o   41.656   1.7273   17.422   1.4314   15.298   2.0194   19.567   2.0292   39.094   2.5827   44.218   2.2945 -5.124123 3.454696 
1 1 1    6   11    4 o  229.495   1.8668  526.670   8.5626  513.354   11.845  541.242   12.392  226.462   2.6153  232.528   2.6646 -6.065536 3.733617 
1 1 1    6   11    5 o   60.974   1.4308   37.069   1.7404   33.574   2.3904   41.012   2.5389   57.926   2.0633   64.023   1.9828 -6.097263 2.861655 
1 1 1    6   11    6 o   30.185   2.6847   9.1310   1.6207   9.0865   2.3033   9.1747   2.2808   30.112   3.8246   30.258   3.7688 -0.1466789 5.369490 
1 1 1    6   11    7 o   36.432   2.7281   12.865   1.9546   10.534   2.5189   16.393   3.0989   32.419   3.8849   40.444   3.8311 -8.024921 5.456174 
1 1 1    6   11    8 o  349.429   2.7357  1223.67   19.118  1230.88   27.195  1216.63   26.881  350.444   3.8801  348.414   3.8577 2.029968 5.471470 
1 1 1    6   11    9 o  182.446   1.5664  333.098   5.7155  334.884   8.1245  331.347   8.0419  182.930   2.2207  181.962   2.2098 0.9681854 3.132804 
1 1 1    6   11   10 o  116.698   1.3099  136.036   3.0547  141.908   4.4317  130.721   4.2164  119.093   1.8606  114.303   1.8444 4.790176 2.619851 
1 1 1    6   11   11 o   48.138   2.1024   23.205   2.0240   22.833   2.8562   23.580   2.8686   47.750   2.9907   48.526   2.9558 -0.7753830 4.204884 
1 1 1    6   11   12 o  126.013   1.3443  158.567   3.3833  164.636   4.9466  153.233   4.6378  128.273   1.9281  123.753   1.8738 4.520004 2.688670 
1 1 1    6   11   13 o  149.432   1.4236  223.027   4.2499  232.138   6.1926  214.914   5.8432  152.310   2.0329  146.553   1.9936 5.757584 2.847271 
1 1 1    6   11   14 o  232.442   1.8985  540.291   8.8185  555.733   12.795  526.321   12.171  235.599   2.7155  229.286   2.6540 6.313171 3.797086 
1 1 1    6   11   15 o  106.918   1.4033  114.360   3.0002  111.284   4.2092  117.536   4.2775  105.457   1.9957  108.380   1.9734 -2.922859 2.806598 
1 1 1    6   11   16 o  222.111   1.9866  494.469   8.7420  497.638   11.615  490.328   13.277  222.953   2.6048  221.269   3.0003 1.684113 3.973222 
1 1 1    6   11   17 o  130.022   1.5378  168.244   3.9388  163.938   5.1136  174.525   6.1763  127.996   1.9976  132.048   2.3386 -4.051697 3.075650 
1 1 1    6   11   18 o  140.026   1.8447  196.265   4.7387  196.212   5.6673  196.386   8.6393  140.027   2.0236  140.025   3.0849 0.2166748E-02 3.689413 
1 1 1    6   11   19 o  156.093   1.8355  243.103   4.9866  242.254   5.7677  245.616   9.9235  155.599   1.8534  156.587   3.1687 -0.9872742 3.670921 
1 1 1    6   11   20 o  160.449   1.5665  254.434   4.7918  247.328   5.8999  268.206   8.2134  157.218   1.8764  163.680   2.5090 -6.461441 3.132997 
1 1 1    6   11   21 o  116.494   1.8900  136.062   3.9640  136.293   4.6813  135.476   7.4518  116.702   2.0057  116.285   3.2041 0.4165573 3.780090 
1 1 1    6   11   22 o  143.344   1.8195  206.055   4.5294  206.382   5.2395  205.088   9.0100  143.615   1.8242  143.074   3.1487 0.5406036 3.638972 
1 1 1    6   11   23 o  135.311   1.7911  183.858   4.2445  184.434   4.9335  182.217   8.3269  135.762   1.8170  134.860   3.0872 0.9019012 3.582234 
1 1 1    6   11   24 o  139.374   1.5268  191.768   4.0607  185.842   5.0020  203.225   6.9544  136.277   1.8352  142.471   2.4406 -6.193802 3.053663 
1 1 1    6   11   25 o  103.862   1.5601  107.855   3.1360  107.490   3.9604  108.468   5.1351  103.640   1.9107  104.084   2.4668 -0.4447403 3.120191 
1 1 1    6   11   26 o  165.666   1.9282  276.560   5.9792  279.773   7.2939  269.977   10.440  167.186   2.1814  164.146   3.1802 3.039780 3.856409 
1 1 1    6   11   27 o  186.757   1.9809  350.708   6.6423  352.477   7.8374  346.199   12.515  187.661   2.0882  185.853   3.3668 1.808807 3.961787 
1 1 1    6   11   28 o  118.549   1.7836  142.744   3.4735  144.304   3.9313  137.194   7.4168  120.092   1.6368  117.005   3.1694 3.087082 3.567126 
1 1 1    6   11   29 o   97.141   1.9292   96.797   3.0124   98.412   3.3883   90.705   6.5808   99.170   1.7083   95.112   3.4595 4.058678 3.858329 
1 1 1    6   11   30 o  156.805   1.8215  248.992   5.0973  252.423   6.0054  240.151   9.6405  158.813   1.8907  154.796   3.1139 4.017258 3.642979 
1 1 1    6   11   31 o  143.878   1.7639  205.598   4.3007  204.111   4.9070  210.522   8.9315  142.819   1.7179  144.936   3.0812 -2.116837 3.527723 
1 1 1    6   11   32 o  195.573   2.0296  382.826   7.0953  382.340   8.3356  384.105   13.519  195.432   2.1326  195.714   3.4538 -0.2823639 4.059146 
1 1 1    6   11   33 o  202.445   2.0635  414.116   7.5849  418.988   9.0321  402.462   13.970  204.571   2.2076  200.319   3.4870 4.252090 4.127043 
1 1 1    6   11   34 o   87.960   2.0478   77.253   3.0493   77.010   3.4812   78.055   6.3203   87.712   1.9845   88.207   3.5827 -0.4954834 4.095543 
1 1 1    6   11   35 o  101.254   1.8797  101.283   3.2681   99.964   3.7462  105.482   6.6850   99.938   1.8743  102.569   3.2588 -2.630920 3.759312 
1 1 1    6   11   36 o  184.460   1.9626  340.427   6.4959  339.819   7.6486  341.999   12.305  184.243   2.0757  184.677   3.3314 -0.4340363 3.925181 
1 1 1    6   11   37 o   79.177   2.1712   64.129   3.0497   65.712   3.5911   60.035   5.7761   81.011   2.2164   77.342   3.7341 3.669273 4.342381 
1 1 1    6   11   38 o   91.019   1.9596   83.288   3.1209   83.579   3.6263   82.454   6.1286   91.374   1.9843   90.665   3.3798 0.7083969 3.919285 
1 1 1    6   11   39 o  116.948   1.7659  136.949   3.6173  136.899   4.2014  137.092   7.1121  116.953   1.7962  116.942   3.0409 0.1168823E-01 3.531726 
1 1 1    6   11   40 o   94.904   1.8946   91.189   3.1327   92.192   3.6390   88.316   6.1573   95.970   1.8959   93.838   3.2808 2.131584 3.789196 
1 1 1    6   11   41 o   21.146   5.3279   4.0175   2.7225   4.6562   3.2130   2.3915   5.1265   21.511   6.7308   20.780   8.2609 0.7307110 10.65575 
1 1 1    6   11   42 o  144.620   1.7604  209.331   4.5915  209.021   5.4244  210.112   8.6233  144.494   1.8770  144.746   2.9788 -0.2521973 3.520844 
1 1 1    6   11   43 o   87.619   1.9411   76.070   3.0360   75.005   3.5528   78.953   5.8454   86.544   2.0526   88.694   3.2952 -2.150093 3.882249 
1 1 1    6   11   44 o  200.765   2.0397  404.185   7.4094  404.114   8.7758  404.362   13.827  200.858   2.1846  200.671   3.4452 0.1867371 4.079421 
1 1 1    6   11   45 o   34.516   4.6039   13.671   2.7014   15.256   3.1817   9.5790   5.1130   38.940   4.0853   30.091   8.2520 8.848927 9.207861 
1 1 1    6   11   46 o  205.481   2.0344  419.325   7.2088  415.248   8.2877  431.997   14.611  203.613   2.0352  207.349   3.5234 -3.735443 4.068892 
1 1 1    6   11   47 o   92.992   1.8702   85.657   3.0979   84.405   3.6202   89.081   5.9873   91.798   1.9718   94.186   3.1785 -2.387512 3.740405 
1 1 1    6   11   48 o   95.749   1.7988   90.780   3.0480   89.475   3.5485   94.454   5.9526   94.516   1.8772   96.981   3.0690 -2.465218 3.597549 
1 1 1    6   11   49 o  106.634   1.7147  112.200   3.2522  110.088   3.7934  118.056   6.3176  104.839   1.8092  108.429   2.9133 -3.589561 3.429309 
1 1 1    6   11   50 o   48.698   3.0513   25.034   2.5816   26.301   3.0294   21.672   4.9338   51.172   2.9600   46.225   5.3367 4.947273 6.102639 
1 1 1    6   11   51 f  132.033   1.6781  177.179   3.9253  179.976   4.6074  169.777   7.4964  134.051   1.7185  130.016   2.8829 4.035797 3.356260 
1 1 1    6   11   52 o   66.550   2.2251   43.797   2.6407   42.909   3.0844   46.234   5.1103   65.395   2.3583   67.705   3.7739 -2.309891 4.450181 
1 1 1    6   11   53 o   89.907   1.8720   82.312   2.9211   83.482   3.3898   78.936   5.7572   91.268   1.8571   88.547   3.2510 2.720490 3.743980 
1 1 1    6   11   54 f  153.912   1.7653  236.170   4.6792  234.544   5.3802  241.216   9.4804  152.992   1.7583  154.833   3.0615 -1.840378 3.530518 
1 1 1    6   11   55 o   99.485   1.8190  100.500   3.1164  101.539   3.5991   97.388   6.2301  100.648   1.7880   98.322   3.1682 2.326103 3.637925 
1 1 1    6   11   56 o   47.071   3.1667   22.234   2.6022   21.934   3.0098   23.120   5.1780   46.635   3.2270   47.508   5.4497 -0.8727570 6.333456 
1 1 1    6   11   57 o   92.226   1.9613   83.936   3.1201   82.321   3.5802   89.036   6.3619   90.573   1.9764   93.879   3.3884 -3.305771 3.922636 
1 1 1    6   11   58 o   97.395   1.9466   95.847   3.3076   96.148   3.8382   94.976   6.5195   97.871   1.9609   96.920   3.3634 0.9513474 3.893236 
1 1 1    6   11   59 o   51.361   3.1894   25.726   2.8722   24.479   3.3048   29.576   5.8065   49.179   3.3599   53.544   5.4222 -4.364689 6.378873 
1 1 1    6   11   60 o  103.306   1.9784  106.467   3.5249  105.316   4.0531  110.043   7.1412  102.398   1.9791  104.215   3.4262 -1.816811 3.956716 
1 1 1    6   11   61 o   21.537   5.7427   3.6740   3.0156   3.1715   3.4824   5.1805   6.0294   18.964   6.9808   24.111   9.1205 -5.147121 11.48543 
1 1 1    6   11   62 o   58.704   3.0848   34.094   3.1792   32.826   3.6699   37.906   6.3642   56.913   3.2241   60.495   5.2600 -3.582199 6.169508 
1 1 1    6   11   63 o   40.184   4.4586   15.097   3.2822   12.611   3.8229   22.066   6.4011   34.835   5.4871   45.533   7.0291 -10.69730 8.917241 
1 1 1    6   11   64 o   49.791   3.9865   25.999   3.4515   26.167   4.0109   25.520   6.7754   50.621   3.9617   48.961   6.9191 1.659103 7.973055 
1 1 1    6   11   65 o   57.160   3.8379   36.789   3.6784   39.727   4.2975   28.736   7.1140   62.487   3.4387   51.834   6.8623 10.65273 7.675715 
1 1 1    6   11   66 o   32.928   5.9406   11.240   3.5717   9.8098   4.1531   15.303   6.9996   29.713   7.0796   36.144   9.5416 -6.430574 11.88118 
1 1 1    6   11   67 o   66.385   3.2876   47.139   3.8647   49.489   4.5883   41.403   7.1698   69.827   3.2855   62.943   5.6955 6.883823 6.575175 
1 1 1    6   11   68 o   87.883   2.5021   77.842   4.0247   76.604   4.7917   80.808   7.4165   87.029   2.7529   88.737   4.1789 -1.707321 5.004195 
1 1 1    6   11   69 o   65.564   3.2014   44.109   3.8399   43.710   4.5812   45.050   7.0407   65.483   3.4980   65.644   5.3628 -0.1607895 6.402763 
1 1 1    6   11   70 o   27.140   6.1671   8.5258   3.6998   9.2857   4.3773   6.6251   6.9228   28.587   7.5450   25.694   9.7572 2.892387 12.33413 
1 1 1    6   11   71 o   18.752   5.7116   0.6200   3.8756   2.8253   4.5511  -5.1995   7.3931   19.647   7.7919   17.857   8.3533 1.789528 11.42329 
1 1 1    6   11   72 o   16.747   5.4682  -2.4815   3.9175  -1.0906   4.5087  -6.7664   7.9135   15.730   7.0187   17.763   8.3872 -2.032668 10.93649 
1 1 1    6   11   73 o   36.081   6.2992   15.314   4.1458   15.442   4.8170   14.950   8.1422   37.413   6.6781   34.750   10.683 2.663044 12.59847 
1 1 1    6   11   74 o   53.673   4.5774   28.701   4.1918   26.681   4.7492   35.821   8.9175   50.638   4.6894   56.708   7.8627 -6.069542 9.154886 
1 1 1    6   11   75 o   26.310   6.5309   8.0964   4.3146   9.9641   4.8715   1.3004   9.2926   29.292   8.0645   23.328   10.275 5.963408 13.06171 
1 1 1    6   11   76 o   44.010   7.7856   25.166   6.0682   24.646   6.8195   27.146   13.299   46.644   7.3102   41.377   13.748 5.266937 15.57113 
1 1 1    6   11   77 o   41.310   8.3763   21.481   6.3781   19.623   7.1895   28.347   13.820   39.995   9.1777   42.625   14.015 -2.630455 16.75258 
1 1 1    6   11   78 o   24.321   7.7423   2.6679   7.6378   4.9526   8.8797  -3.8289   14.974   24.370   10.375   24.271   11.495 0.9884262E-01 15.48459 
1 1 1    6   11   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   12    0 o  106.359   2.5296  114.867   4.4841  115.909   5.1093  111.372   9.3555  107.556   2.3777  105.161   4.4656 0.000000 0.000000 
1 1 1    6   12    1 o   96.163   1.4164   92.542   2.7240   91.722   3.8584   93.356   3.8464   95.739   2.0151   96.588   1.9911 -0.8495865 2.832859 
1 1 1    6   12    2 o  138.909   1.5953  193.114   4.4314  193.804   6.3251  192.449   6.2103  139.152   2.2727  138.666   2.2393 0.4857941 3.190568 
1 1 1    6   12    3 o  151.016   1.6559  228.264   5.0013  227.329   7.0406  229.215   7.1057  150.704   2.3359  151.327   2.3478 -0.6228790 3.311881 
1 1 1    6   12    4 f  192.879   1.9167  372.375   7.3923  367.088   10.323  377.939   10.591  191.476   2.6956  194.283   2.7257 -2.806778 3.833473 
1 1 1    6   12    5 o  251.543   2.3593  633.952   11.869  634.987   16.812  632.924   16.759  251.747   3.3390  251.339   3.3339 0.4085388 4.718515 
1 1 1    6   12    6 o   92.354   1.5060   85.287   2.7571   85.894   4.1939   84.826   3.6588   92.638   2.2636   92.069   1.9870 0.5683823 3.011991 
1 1 1    6   12    7 o  288.051   2.6506  830.906   15.258  810.782   21.081  853.048   22.113  284.400   3.7062  291.702   3.7903 -7.302551 5.301179 
1 1 1    6   12    8 o  108.459   1.2842  116.919   2.5910  115.598   3.1251  119.825   4.6342  107.496   1.4536  109.421   2.1176 -1.924660 2.568499 
1 1 1    6   12    9 o   61.627   2.3485   31.481   1.7366   30.072   1.8138   46.989   6.0163   54.824   1.6542   68.429   4.3960 -13.60493 4.696973 
1 1 1    6   12   10 o  122.552   1.7369  150.741   3.4122  151.001   3.8193  149.712   7.5958  122.855   1.5544  122.249   3.1067 0.6063843 3.473872 
1 1 1    6   12   11 o  177.551   1.8891  320.091   5.9266  325.289   6.9461  306.179   11.364  180.295   1.9263  174.806   3.2504 5.488495 3.778297 
1 1 1    6   12   12 o  180.037   1.8651  327.131   5.6122  329.267   6.3877  319.900   11.752  181.403   1.7606  178.671   3.2886 2.731735 3.730242 
1 1 1    6   12   13 o  131.654   1.7499  174.866   3.7349  175.820   4.2007  171.266   8.1599  132.564   1.5844  130.743   3.1206 1.820938 3.499774 
1 1 1    6   12   14 o  201.662   1.9929  412.441   6.8486  417.225   7.8711  397.533   13.895  204.185   1.9274  199.139   3.4888 5.045685 3.985788 
1 1 1    6   12   15 o  159.734   1.7744  258.443   4.6378  260.684   5.2382  250.313   9.9766  161.414   1.6226  158.054   3.1561 3.360580 3.548744 
1 1 1    6   12   16 o   88.712   1.9122   69.105   2.2165   66.340   2.3444   92.378   6.8024   81.433   1.4395   95.992   3.5432 -14.55964 3.824469 
1 1 1    6   12   17 o  248.883   2.3482  623.805   10.018  626.680   11.525  614.919   20.265  250.203   2.3032  247.562   4.0929 2.641220 4.696414 
1 1 1    6   12   18 o   50.484   2.7075   25.523   2.7337   25.523   2.7337  ?   ?    50.484   2.7075  ?   ?       ?      ? 
1 1 1    6   12   19 o  176.630   1.8733  310.771   5.4334  309.541   6.1254  315.310   11.768  175.885   1.7413  177.376   3.3173 -1.490936 3.746565 
1 1 1    6   12   20 o   61.475   2.5297   34.403   2.1421   33.200   2.2887   42.900   6.0818   57.596   1.9869   65.354   4.6530 -7.757820 5.059467 
1 1 1    6   12   21 o  104.894   1.8393  111.273   2.8987  111.841   3.1861  108.541   6.9840  105.729   1.5067  104.058   3.3558 1.671143 3.678543 
1 1 1    6   12   22 o   54.513   2.8544   27.620   2.1891   26.789   2.3511   33.031   6.0013   51.729   2.2725   57.298   5.2370 -5.569080 5.708780 
1 1 1    6   12   23 o  156.824   1.8019  243.299   4.6139  241.139   5.1843  251.528   10.118  155.237   1.6698  158.412   3.1936 -3.174805 3.603755 
1 1 1    6   12   24 o   60.037   2.6595   34.395   2.3159   33.638   2.5078   38.781   6.0360   57.967   2.1631   62.107   4.8594 -4.139534 5.319101 
1 1 1    6   12   25 o   82.602   2.2603   72.213   3.1091   75.669   3.5744   61.472   6.3018   86.946   2.0555   78.259   4.0263 8.687332 4.520605 
1 1 1    6   12   26 o   44.019   3.4191   15.080   2.3347   12.988   2.5265   27.310   6.1090   35.987   3.5102   52.050   5.8684 -16.06288 6.838102 
1 1 1    6   12   27 o  118.476   1.8176  141.748   3.4256  142.513   3.8282  138.675   7.6735  119.342   1.6039  117.609   3.2623 1.732384 3.635251 
1 1 1    6   12   28 o  102.030   1.8962  102.061   3.0620  100.685   3.4005  107.956   7.0396  100.306   1.6951  103.754   3.3925 -3.447609 3.792360 
1 1 1    6   12   29 o  126.897   1.8111  162.970   3.9617  164.638   4.5763  157.979   7.9147  128.260   1.7840  125.534   3.1524 2.726631 3.622208 
1 1 1    6   12   30 o  188.777   1.9657  352.201   6.2390  348.182   7.0875  366.034   13.150  186.513   1.9000  191.040   3.4418 -4.527069 3.931390 
1 1 1    6   12   31 o  195.073   1.9984  380.038   6.6614  378.879   7.6372  383.722   13.620  194.554   1.9627  195.591   3.4817 -1.036789 3.996841 
1 1 1    6   12   32 o   78.567   2.2764   61.066   2.9500   60.441   3.3265   63.368   6.3837   77.697   2.1407   79.437   4.0181 -1.739601 4.552774 
1 1 1    6   12   33 o  162.040   1.8624  264.563   5.3918  266.438   6.3457  259.695   10.225  163.146   1.9448  160.933   3.1768 2.213531 3.724785 
1 1 1    6   12   34 o  119.732   1.8173  143.548   3.8084  143.482   4.4213  143.739   7.4972  119.729   1.8464  119.734   3.1308 -0.5126953E-02 3.634663 
1 1 1    6   12   35 o   45.763   3.5460   20.714   2.7265   20.407   3.0947   21.775   5.7630   45.103   3.4307   46.423   6.2070 -1.320293 7.092004 
1 1 1    6   12   36 o  195.612   2.0032  382.120   6.7808  380.735   7.8203  386.317   13.611  195.012   2.0051  196.212   3.4685 -1.199692 4.006390 
1 1 1    6   12   37 o   77.096   2.2260   58.932   2.9470   58.288   3.3803   60.972   6.0167   76.288   2.2155   77.904   3.8616 -1.616043 4.451998 
1 1 1    6   12   38 o  121.087   1.7745  145.945   3.7152  144.986   4.2798  148.875   7.4838  120.348   1.7781  121.827   3.0715 -1.478561 3.549035 
1 1 1    6   12   39 o   70.448   2.4089   51.795   2.9481   54.011   3.4500   45.797   5.6759   73.424   2.3494   67.472   4.2061 5.951683 4.817791 
1 1 1    6   12   40 o  132.226   1.7477  174.778   4.0106  174.339   4.6335  176.091   8.0088  131.966   1.7556  132.486   3.0225 -0.5205231 3.495367 
1 1 1    6   12   41 o  151.400   1.8020  232.374   4.9820  236.299   5.9649  223.320   9.0595  153.614   1.9415  149.186   3.0363 4.427612 3.603970 
1 1 1    6   12   42 o   57.615   2.7291   34.640   2.7452   36.095   3.2205   30.774   5.2501   59.996   2.6840   55.234   4.7526 4.761192 5.458124 
1 1 1    6   12   43 o  123.054   1.7310  153.454   3.7854  155.468   4.4481  148.164   7.2085  124.605   1.7849  121.504   2.9664 3.101982 3.461974 
1 1 1    6   12   44 o  108.695   1.7696  117.950   3.4084  117.348   3.9798  119.606   6.6017  108.246   1.8383  109.143   3.0243 -0.8971786 3.539203 
1 1 1    6   12   45 f   48.780   3.2572   25.455   2.7206   27.004   3.1801   21.227   5.2545   51.848   3.0668   45.712   5.7474 6.136208 6.514456 
1 1 1    6   12   46 o   41.788   3.6262   17.239   2.7374   16.663   3.2154   18.757   5.2183   40.662   3.9538   42.915   6.0798 -2.253117 7.252391 
1 1 1    6   12   47 o   17.224   5.0203   1.2438   2.6314   1.9917   3.0731  -0.8113   5.0944   16.872   6.4734   17.576   7.6751 -0.7037449 10.04051 
1 1 1    6   12   48 o   58.821   2.5476   34.314   2.6546   33.709   3.0907   36.016   5.1835   57.944   2.6670   59.698   4.3415 -1.754230 5.095219 
1 1 1    6   12   49 o   55.170   2.8176   32.690   2.6994   35.064   3.1886   26.683   5.0717   59.079   2.6986   51.261   4.9470 7.818275 5.635139 
1 1 1    6   12   50 o   16.685   4.6399   1.0944   2.5767   3.7129   3.0261  -5.8108   4.9142   19.545   6.5582   13.825   6.5653 5.719546 9.279728 
1 1 1    6   12   51 o   73.117   2.1347   52.489   2.7879   50.965   3.2531   56.705   5.4099   71.263   2.2825   74.971   3.6080 -3.707565 4.269365 
1 1 1    6   12   52 o   42.106   3.5626   18.763   2.6034   19.553   3.0480   16.631   5.0060   44.019   3.4622   40.193   6.2275 3.825901 7.125207 
1 1 1    6   12   53 o   52.401   3.1058   29.599   2.7056   31.177   3.1168   24.776   5.4501   55.654   2.8002   49.148   5.5446 6.506435 6.211607 
1 1 1    6   12   54 o   97.352   1.9508   96.655   3.2899   97.931   3.8138   92.943   6.5042   98.794   1.9302   95.910   3.3908 2.884018 3.901686 
1 1 1    6   12   55 o   62.307   2.6220   37.670   2.8225   36.112   3.2266   42.748   5.8248   59.879   2.6943   64.736   4.4989 -4.857227 5.243960 
1 1 1    6   12   56 o   24.100   5.3840   6.3516   2.7392   7.0366   3.1126   4.0001   5.7672   25.517   6.1602   22.683   8.8318 2.834246 10.76794 
1 1 1    6   12   57 o   42.067   4.6329   22.446   2.8341   25.136   3.2208   13.221   5.9650   49.844   3.2309   34.291   8.6842 15.55267 9.265784 
1 1 1    6   12   58 o   70.255   2.6147   49.290   3.0751   48.586   3.4875   51.751   6.5195   69.447   2.5109   71.064   4.5871 -1.617706 5.229331 
1 1 1    6   12   59 o   71.400   2.7046   52.420   3.1521   52.792   3.5594   51.067   6.7858   72.378   2.4589   70.421   4.8180 1.956863 5.409220 
1 1 1    6   12   60 o   63.973   3.0486   40.489   3.2412   39.382   3.6555   44.560   7.0097   62.406   2.9288   65.539   5.3478 -3.132984 6.097251 
1 1 1    6   12   61 o   36.058   5.3335   13.362   3.1856   12.685   3.5845   15.906   6.9482   35.013   5.1187   37.102   9.3587 -2.088512 10.66704 
1 1 1    6   12   62 o   38.182   5.4489   18.000   3.4455   19.751   3.9505   12.435   7.0433   43.798   4.5099   32.565   9.9208 11.23287 10.89774 
1 1 1    6   12   63 o   59.408   3.6048   37.167   3.5713   37.637   4.0774   35.620   7.4012   60.848   3.3505   57.968   6.3838 2.879768 7.209633 
1 1 1    6   12   64 o   30.513   6.1933   10.075   3.6170   9.5486   4.1851   11.630   7.1903   29.320   7.1836   31.706   10.091 -2.386036 12.38654 
1 1 1    6   12   65 o   55.096   4.2671   35.481   3.8459   39.218   4.4918   25.219   7.4436   62.032   3.6206   48.159   7.7282 13.87337 8.534248 
1 1 1    6   12   66 o   36.583   5.6430   17.475   3.7628   20.488   4.3936   9.1811   7.2889   44.436   4.9438   28.731   10.146 15.70516 11.28600 
1 1 1    6   12   67 o  108.819   2.3569  121.358   4.5652  122.274   5.3671  118.961   8.6816  110.029   2.4389  107.608   4.0339 2.421143 4.713882 
1 1 1    6   12   68 o   51.056   4.4691   26.424   3.9961   25.040   4.6008   30.673   8.0638   49.172   4.6783   52.940   7.6160 -3.767918 8.938124 
1 1 1    6   12   69 o   33.951   6.4869   11.922   4.0407   10.014   4.6499   17.808   8.1657   29.674   7.7509   38.228   10.404 -8.554377 12.97390 
1 1 1    6   12   70 o   18.365   5.8624  -2.7345   3.9107  -4.5717   4.4900   3.0382   7.9590   13.335   6.3056   23.395   9.8849 -10.05995 11.72488 
1 1 1    6   12   71 o   56.445   4.2532   35.642   4.0479   37.506   4.7063   30.345   7.9353   60.427   3.8942   52.464   7.5626 7.962364 8.506341 
1 1 1    6   12   72 o   21.008   6.1595  -0.7781   3.9640  -4.0537   4.5872   8.8809   7.8771   13.792   6.4761   28.223   10.479 -14.43054 12.31891 
1 1 1    6   12   73 o   38.169   6.1813   18.792   4.4302   21.089   5.2400   13.037   8.2954   44.331   5.9101   32.008   10.858 12.32331 12.36252 
1 1 1    6   12   74 o   26.276   7.3579   7.5834   5.4913   7.7707   6.5642   7.1468   10.023   25.859   9.5733   26.692   11.176 -0.8327370 14.71582 
1 1 1    6   12   75 o   52.019   6.2203   30.705   5.6874   28.634   6.6847   36.134   10.824   50.966   6.5580   53.073   10.572 -2.107258 12.44062 
1 1 1    6   12   76 o   83.637   5.0451   78.017   7.6251   76.368   9.0422   82.078   14.187   84.270   5.3650   83.005   8.5457 1.264565 10.09023 
1 1 1    6   13    0 o   73.263   4.3246   55.338   6.1950   62.499   8.7016   47.979   8.8217   78.338   5.6117   68.187   6.5817 -0.000000 0.000000 
1 1 1    6   13    1 o   86.267   2.6472   74.618   4.5644   70.982   6.4053   78.368   6.5059   84.128   3.8069   88.406   3.6796 -4.277199 5.294500 
1 1 1    6   13    2 o   50.454   4.2264   25.737   4.2305   21.843   5.9432   29.736   6.0232   46.545   6.3843   54.363   5.5398 -7.817295 8.452741 
1 1 1    6   13    3 o   73.954   3.0084   54.932   4.4431   58.572   6.3010   51.332   6.2663   76.401   4.1236   71.508   4.3815 4.892952 6.016840 
1 1 1    6   13    4 o  202.367   2.4994  410.138   10.109  422.135   14.623  399.155   13.991  205.194   3.5631  199.539   3.5059 5.655258 4.998716 
1 1 1    6   13    5 o   46.348   4.5918   21.669   4.2558   21.734   5.9693   21.602   6.0690   46.423   6.4293   46.274   6.5577 0.1488342 9.183648 
1 1 1    6   13    6 o   23.879   6.3663   4.2619   4.1479   4.4481   5.8530   4.0741   5.8792   24.072   9.0141   23.686   8.9926 0.3856506 12.73265 
1 1 1    6   13    7 o   52.399   4.0038   27.647   4.1929   26.337   5.9071   28.979   5.9524   51.140   5.7754   53.658   5.5466 -2.518398 8.007503 
1 1 1    6   13    8 o  147.778   1.8500  219.384   4.9042  220.250   5.7817  217.163   9.2598  148.348   1.9487  147.208   3.1451 1.139465 3.699907 
1 1 1    6   13    9 o   66.545   2.3115   39.303   1.8977   38.067   1.9938   51.202   6.1859   61.681   1.6162   71.409   4.3313 -9.728302 4.622989 
1 1 1    6   13   10 o  166.303   1.9213  279.211   5.8469  282.531   7.0017  271.559   10.628  168.006   2.0838  164.600   3.2285 3.405716 3.842537 
1 1 1    6   13   11 o   87.110   1.9847   74.587   1.9125   74.305   1.9959   77.752   6.6850   86.187   1.1579   88.034   3.7968 -1.846420 3.969470 
1 1 1    6   13   12 o  102.446   1.8680  109.633   2.4777  111.116   2.6491   99.280   7.0011  105.393   1.2568   99.499   3.5182 5.893974 3.735940 
1 1 1    6   13   13 o   40.184   4.2377   17.846   1.3672   17.983   1.4024   15.212   6.1401   42.393   1.6541   37.975   8.3124 4.417751 8.475381 
1 1 1    6   13   14 o   33.481   4.5099   10.761   1.4204   10.661   1.4617   12.451   6.0156   32.633   2.2396   34.328   8.7374 -1.695160 9.019843 
1 1 1    6   13   15 o  144.813   1.7798  211.856   3.9851  212.935   4.4146  207.106   9.2626  145.885   1.5130  143.741   3.2220 2.143723 3.559533 
1 1 1    6   13   16 f  123.489   1.7869  152.966   3.1970  153.078   3.4794  152.361   8.1004  123.697   1.4064  123.282   3.2853 0.4146118 3.573712 
1 1 1    6   13   17 o   61.493   2.7179   36.917   2.3246   36.526   2.5017   39.391   6.2904   60.407   2.0707   62.579   5.0260 -2.172314 5.435802 
1 1 1    6   13   18 o  176.622   1.8960  310.844   5.4407  309.677   6.1101  315.312   11.956  175.913   1.7367  177.331   3.3710 -1.417938 3.792041 
1 1 1    6   13   19 o  172.481   1.8873  295.310   5.2452  293.472   5.8698  302.594   11.684  171.249   1.7138  173.713   3.3631 -2.464233 3.774648 
1 1 1    6   13   20 o  191.954   1.9827  371.483   6.3470  373.374   7.2153  365.013   13.346  193.145   1.8678  190.763   3.4980 2.381744 3.965416 
1 1 1    6   13   21 o  146.283   1.5802  214.122   4.6230  214.122   4.6230  ?   ?   146.283   1.5802  ?   ?       ?      ? 
1 1 1    6   13   22 o  175.909   1.8922  313.586   5.5509  316.573   6.3173  303.471   11.627  177.855   1.7760  173.963   3.3417 3.892426 3.784299 
1 1 1    6   13   23 o   64.291   2.5612   40.421   2.2670   40.035   2.4355   42.927   6.2028   63.244   1.9255   65.337   4.7468 -2.093002 5.122439 
1 1 1    6   13   24 o  142.732   1.7901  204.739   4.1349  205.225   4.6443  202.878   9.0816  143.210   1.6215  142.254   3.1920 0.9557495 3.580271 
1 1 1    6   13   25 o  130.648   1.8056  170.403   3.7376  170.038   4.1637  171.919   8.4820  130.356   1.5971  130.941   3.2388 -0.5854645 3.611190 
1 1 1    6   13   26 o   98.335   1.9760   96.406   2.9321   96.149   3.2201   97.650   7.0919   98.021   1.6426   98.649   3.5945 -0.6285782 3.952052 
1 1 1    6   13   27 o  121.376   1.8287  147.113   3.4859  146.824   3.8727  148.350   8.0018  121.129   1.5986  121.623   3.2896 -0.4933395 3.657464 
1 1 1    6   13   28 o   48.213   3.3000   21.307   2.3471   20.400   2.5411   26.574   6.1251   45.119   2.8160   51.306   5.9692 -6.187328 6.600063 
1 1 1    6   13   29 f   54.530   3.0702   29.543   2.5047   29.371   2.7430   30.407   6.1432   54.148   2.5329   54.912   5.5938 -0.7635880 6.140494 
1 1 1    6   13   30 o   33.338   4.9425   12.495   2.5097   13.093   2.7643   9.6899   5.9871   36.110   3.8276   30.566   9.1139 5.544556 9.885050 
1 1 1    6   13   31 o   49.663   3.3796   25.534   2.6223   25.979   2.9243   23.708   5.9250   50.907   2.8722   48.418   6.1186 2.488247 6.759170 
1 1 1    6   13   32 o  130.585   1.8956  170.721   4.9508  170.721   4.9508  ?   ?   130.585   1.8956  ?   ?       ?      ? 
1 1 1    6   13   33 o  123.554   1.8324  155.163   3.8287  157.113   4.3866  148.929   7.8449  125.281   1.7507  121.828   3.2197 3.453285 3.664881 
1 1 1    6   13   34 o   75.061   2.3193   58.393   2.8842   59.939   3.2893   53.248   5.9995   77.361   2.1259   72.761   4.1228 4.600365 4.638639 
1 1 1    6   13   35 o   75.058   2.3014   56.663   2.9294   56.765   3.3514   56.330   6.0300   75.277   2.2261   74.839   4.0287 0.4379044 4.602764 
1 1 1    6   13   36 o   62.695   2.6114   39.080   2.8070   38.686   3.2183   40.332   5.7387   62.121   2.5903   63.269   4.5352 -1.147366 5.222774 
1 1 1    6   13   37 o  117.128   1.7937  138.486   3.6730  139.522   4.2703  135.541   7.2003  118.046   1.8088  116.209   3.0980 1.836609 3.587356 
1 1 1    6   13   38 o  105.609   1.8377  112.212   3.4176  112.633   3.9852  111.039   6.6442  106.054   1.8789  105.164   3.1590 0.8890991 3.675492 
1 1 1    6   13   39 o   55.247   2.8864   31.405   2.7431   32.079   3.1761   29.426   5.4422   56.543   2.8086   53.952   5.0436 2.590748 5.772873 
1 1 1    6   13   40 o  120.430   1.7688  146.727   3.7498  148.171   4.3788  142.757   7.2619  121.634   1.8000  119.225   3.0454 2.409111 3.537596 
1 1 1    6   13   41 o   43.913   3.4435   18.493   2.7692   17.124   3.2577   22.058   5.2575   41.223   3.9513   46.603   5.6407 -5.379929 6.886973 
1 1 1    6   13   42 o   33.158   4.6641   11.680   2.6866   11.951   3.1349   10.928   5.2133   34.392   4.5576   31.924   8.1389 2.468134 9.328129 
1 1 1    6   13   43 o   60.017   2.5627   35.579   2.7580   34.749   3.2303   37.813   5.2976   58.834   2.7453   61.199   4.3282 -2.364101 5.125381 
1 1 1    6   13   44 o  110.197   1.7674  123.484   3.4910  125.590   4.1281  118.198   6.5406  111.958   1.8436  108.437   3.0159 3.521576 3.534744 
1 1 1    6   13   45 o   36.509   4.2181   13.849   2.6869   13.852   3.1735   13.843   5.0495   37.004   4.2880   36.014   7.2651 0.9897842 8.436169 
1 1 1    6   13   46 o   68.172   2.2969   46.917   2.8145   47.086   3.3231   46.491   5.2941   68.490   2.4260   67.854   3.9011 0.6360245 4.593895 
1 1 1    6   13   47 o  163.578   1.8699  269.669   5.5175  270.780   6.5296  266.896   10.317  164.336   1.9867  162.820   3.1684 1.515854 3.739701 
1 1 1    6   13   48 o   64.533   2.4629   42.444   2.8346   42.976   3.3388   41.073   5.3643   65.397   2.5527   63.669   4.2127 1.728771 4.925736 
1 1 1    6   13   49 o   44.306   3.3503   19.454   2.6723   18.787   3.1321   21.237   5.1236   43.113   3.6324   45.499   5.6305 -2.385822 6.700539 
1 1 1    6   13   50 o   27.573   5.1914   7.9694   2.6870   7.7036   3.1480   8.6827   5.1576   26.825   6.0167   28.321   8.4619 -1.496302 10.38289 
1 1 1    6   13   51 o  108.176   1.8367  115.574   3.4639  113.353   3.9961  122.288   6.9471  106.289   1.8798  110.063   3.1560 -3.774689 3.673408 
1 1 1    6   13   52 o   51.368   3.1261   25.640   2.7568   24.493   3.1406   29.492   5.7544   49.230   3.1898   53.506   5.3773 -4.276207 6.252210 
1 1 1    6   13   53 o  124.517   1.8646  160.426   3.9577  164.509   4.5681  148.136   7.9250  128.036   1.7839  120.997   3.2749 7.039726 3.729218 
1 1 1    6   13   54 o   36.300   4.8883   14.899   2.8928   15.574   3.3036   12.682   5.9903   39.066   4.2282   33.534   8.8151 5.532131 9.776651 
1 1 1    6   13   55 o   73.436   2.5307   53.711   3.1433   52.807   3.5781   56.765   6.5792   72.402   2.4710   74.470   4.4173 -2.068237 5.061448 
1 1 1    6   13   56 o   84.051   2.3995   73.319   3.3289   74.640   3.7850   68.806   6.9952   86.123   2.1974   81.980   4.2664 4.142952 4.799038 
1 1 1    6   13   57 o   21.910   5.8884   3.9345   3.0263   3.7571   3.3809   4.6493   6.7878   19.682   6.9139   24.137   9.5338 -4.455149 11.77688 
1 1 1    6   13   58 o   90.183   2.4389   84.651   3.6234   86.302   4.1187   78.997   7.6207   92.591   2.2241   87.774   4.3411 4.817078 4.877712 
1 1 1    6   13   59 o   19.257   5.7390   1.7799   3.1519   2.0394   3.4981   0.6600   7.2666   17.284   6.8386   21.231   9.2182 -3.946899 11.47794 
1 1 1    6   13   60 o   88.336   2.6007   78.213   3.7094   77.271   4.1526   81.931   8.2517   87.544   2.3717   89.127   4.6292 -1.583595 5.201376 
1 1 1    6   13   61 o   95.662   2.5423   93.133   3.9537   93.129   4.4495   93.148   8.6185   96.148   2.3139   95.176   4.5277 0.9727402 5.084673 
1 1 1    6   13   62 o   22.313   6.1162   4.3474   3.5007   4.9746   3.9183   1.8664   7.7931   21.931   7.4627   22.694   9.6922 -0.7633896 12.23234 
1 1 1    6   13   63 o   46.704   4.9898   22.812   3.7570   22.071   4.2480   25.472   8.0505   46.237   4.5937   47.171   8.8595 -0.9342384 9.979662 
1 1 1    6   13   64 o   16.822   5.5057  -2.2420   3.7461  -1.4612   4.2467  -4.9805   7.9530   14.975   6.7421   18.669   8.7061 -3.694274 11.01149 
1 1 1    6   13   65 o  105.228   2.5632  114.281   4.6246  115.426   5.3349  110.821   9.2755  106.888   2.4956  103.569   4.4780 3.318893 5.126419 
1 1 1    6   13   66 o   54.053   4.6042   32.646   4.1134   34.045   4.7306   28.311   8.3288   57.575   4.1082   50.531   8.2412 7.043823 9.208422 
1 1 1    6   13   67 o   17.401   5.7015  -2.8009   4.0084  -2.9745   4.6001  -2.2533   8.1699   14.529   6.7157   20.272   9.2155 -5.743108 11.40293 
1 1 1    6   13   68 o   30.867   6.5586   9.6682   3.9924   7.4326   4.6434   16.006   7.8184   25.661   8.1030   36.072   10.315 -10.41058 13.11712 
1 1 1    6   13   69 o   41.233   5.5010   19.040   3.9182   18.917   4.5738   19.381   7.5952   42.373   5.3971   40.093   9.5873 2.279602 11.00203 
1 1 1    6   13   70 o   36.631   5.9816   15.137   4.1397   13.666   5.1084   17.951   7.0650   34.567   7.5953   38.694   9.2428 -4.126690 11.96325 
1 1 1    6   13   71 o   19.225   6.1824  -3.5263   5.0737  -7.8697   6.3344   4.2480   8.4747   14.661   7.0874   23.790   10.132 -9.129337 12.36474 
1 1 1    6   13   72 o   21.662   6.6444   2.1693   5.1961   3.3897   6.3264  -0.3606   9.1086   21.600   8.9509   21.723   9.8221 -0.1232281 13.28882 
1 1 1    6   13   73 o   27.834   7.5201   9.4226   5.5956   9.2759   6.7147   9.7559   10.123   27.357   9.7300   28.311   11.469 -0.9548874 15.04028 
1 1 1    6   13   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14    1 o  269.760   3.1007  731.175   16.729  734.269   23.755  728.131   23.563  270.324   4.3937  269.197   4.3765 1.127167 6.201478 
1 1 1    6   14    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   14    3 o  222.938   2.6735  498.784   11.920  498.295   16.824  499.277   16.891  222.829   3.7752  223.046   3.7865 -0.2171021 5.346911 
1 1 1    6   14    4 o  129.310   2.2413  167.649   5.7958  169.177   8.1580  166.091   8.2356  129.908   3.1399  128.712   3.1993 1.196396 4.482665 
1 1 1    6   14    5 o   50.145   4.2099   25.398   4.2071   28.120   5.9954   22.756   5.9052   52.816   5.6757   47.474   6.2193 5.341938 8.419833 
1 1 1    6   14    6 o   77.383   2.9017   60.133   4.4908   60.208   6.3322   60.058   6.3698   77.432   4.0889   77.334   4.1184 0.9828186E-01 5.803454 
1 1 1    6   14    7 o   91.117   2.6106   83.123   4.7495   76.695   6.5634   90.189   6.8817   87.422   3.7538   94.812   3.6291 -7.389969 5.221283 
1 1 1    6   14    8 o  133.563   2.2466  178.838   6.0004  178.717   8.4212  178.962   8.5521  133.520   3.1536  133.606   3.2005 -0.8648682E-01 4.493101 
1 1 1    6   14    9 o  140.344   2.2645  197.405   6.3552  194.137   8.8892  200.822   9.0893  139.157   3.1939  141.531   3.2111 -2.373581 4.529053 
1 1 1    6   14   10 o   78.321   2.9662   61.492   4.6405   57.431   6.4200   65.934   6.7152   75.615   4.2452   81.027   4.1438 -5.412689 5.932363 
1 1 1    6   14   11 o  204.415   2.1815  419.860   8.3519  421.771   10.176  415.915   14.620  205.214   2.4793  203.615   3.5902 1.599091 4.363033 
1 1 1    6   14   12 o  117.531   1.8775  140.407   3.6553  142.045   4.1513  134.753   7.7119  119.138   1.7422  115.924   3.3263 3.213898 3.754927 
1 1 1    6   14   13 o   84.683   2.1766   74.284   2.6500   75.388   2.8899   68.454   6.6426   86.796   1.6647   82.570   4.0224 4.226021 4.353272 
1 1 1    6   14   14 o   74.084   2.2987   54.419   1.7578   54.317   1.8237   55.752   6.5957   73.685   1.2375   74.482   4.4277 -0.7961197 4.597415 
1 1 1    6   14   15 o  123.928   1.7563  155.912   3.1560  156.872   3.4402  150.810   7.9295  125.218   1.3737  122.639   3.2329 2.579170 3.512599 
1 1 1    6   14   16 o  204.485   2.0368  427.206   7.1214  435.091   8.2126  403.309   14.298  208.482   1.9696  200.489   3.5657 7.992538 4.073535 
1 1 1    6   14   17 o  152.262   1.7983  235.462   4.3283  237.548   4.8316  226.983   9.7398  154.075   1.5679  150.449   3.2369 3.626602 3.596685 
1 1 1    6   14   18 o  183.589   1.9382  338.682   5.8242  339.394   6.5682  336.062   12.599  184.148   1.7834  183.029   3.4417 1.118683 3.876316 
1 1 1    6   14   19 f  103.923   1.8830  109.287   2.6754  109.693   2.8796  106.726   7.2319  104.708   1.3751  103.139   3.5059 1.568771 3.765945 
1 1 1    6   14   20 o   93.734   1.9932   87.391   2.7442   87.082   2.9931   89.019   6.8739   93.286   1.6043   94.182   3.6492 -0.8965912 3.986301 
1 1 1    6   14   21 o   75.445   2.2723   56.891   2.1519   56.838   2.2817   57.320   6.4725   75.367   1.5137   75.523   4.2851 -0.1551666 4.544617 
1 1 1    6   14   22 o  162.801   1.8424  266.163   4.8434  266.595   5.4348  264.499   10.676  163.214   1.6649  162.389   3.2872 0.8250580 3.684814 
1 1 1    6   14   23 o  127.740   1.7673  162.792   3.4796  162.406   3.8440  164.547   8.1880  127.396   1.5087  128.083   3.1963 -0.6875916 3.534515 
1 1 1    6   14   24 o   36.339   3.9363   9.8146   2.0380   8.6174   2.1653   19.104   6.0314   29.293   3.6959   43.384   6.9512 -14.09085 7.872641 
1 1 1    6   14   25 o   45.440   4.1662   25.517   2.2165   26.998   2.3835   16.041   6.0281   51.915   2.2955   38.965   8.0100 12.95043 8.332464 
1 1 1    6   14   26 o   71.167   2.3617   49.613   2.4177   49.090   2.6202   52.612   6.2723   70.024   1.8709   72.310   4.3371 -2.286247 4.723420 
1 1 1    6   14   27 o  166.883   1.8595  274.261   5.0816  270.721   5.7108  287.721   11.136  164.452   1.7363  169.314   3.2887 -4.862045 3.718903 
1 1 1    6   14   28 o  223.947   2.1911  503.779   8.3676  504.318   9.5950  502.068   17.099  224.392   2.1380  223.501   3.8254 0.8911133 4.382283 
1 1 1    6   14   29 o   68.288   2.1566   46.710   2.9454   46.710   2.9454  ?   ?    68.288   2.1566  ?   ?       ?      ? 
1 1 1    6   14   30 f   65.960   2.5068   45.250   2.4940   46.103   2.7545   41.373   5.8746   67.847   2.0299   64.074   4.5842 3.773796 5.013559 
1 1 1    6   14   31 o   71.188   2.3253   51.480   2.6424   51.881   2.9586   49.900   5.8742   71.970   2.0554   70.406   4.1717 1.564354 4.650600 
1 1 1    6   14   32 o   61.730   2.5491   36.633   2.5535   35.512   2.8492   41.208   5.7562   59.524   2.3933   63.935   4.5016 -4.411034 5.098254 
1 1 1    6   14   33 o   85.248   2.0217   75.012   2.8833   76.839   3.2991   69.102   5.9326   87.593   1.8832   82.904   3.5780 4.688583 4.043326 
1 1 1    6   14   34 o  110.997   1.7783  123.512   3.3312  123.475   3.8009  123.632   6.9185  111.047   1.7114  110.949   3.1179 0.9805298E-01 3.556680 
1 1 1    6   14   35 o   90.941   1.8909   80.567   2.9319   78.461   3.3399   87.641   6.1209   88.503   1.8869   93.378   3.2775 -4.874863 3.781825 
1 1 1    6   14   36 o   52.307   2.8288   26.628   2.5675   25.719   2.9451   29.508   5.2406   50.607   2.9098   54.006   4.8519 -3.399048 5.657513 
1 1 1    6   14   37 o   49.113   2.9300   22.569   2.5565   20.722   2.9435   28.238   5.1575   45.402   3.2416   52.824   4.8817 -7.422169 5.859968 
1 1 1    6   14   38 f  115.520   1.7871  135.313   3.6711  137.053   4.3153  130.755   6.9842  116.967   1.8447  114.073   3.0613 2.894218 3.574103 
1 1 1    6   14   39 o   80.067   2.0291   63.600   2.8670   62.712   3.3331   66.129   5.6217   79.091   2.1071   81.043   3.4684 -1.952034 4.058254 
1 1 1    6   14   40 o   88.845   1.9024   77.873   2.9861   76.313   3.4688   82.335   5.8681   87.249   1.9879   90.440   3.2442 -3.190910 3.804773 
1 1 1    6   14   41 o  138.866   1.7861  195.008   4.4529  196.805   5.2603  190.464   8.3643  140.130   1.8769  137.602   3.0393 2.526932 3.572141 
1 1 1    6   14   42 o   88.307   1.9310   79.650   3.0256   81.225   3.5589   75.543   5.7466   90.010   1.9769   86.604   3.3177 3.405891 3.862074 
1 1 1    6   14   43 o   64.102   2.4223   40.785   2.8138   39.926   3.3205   42.972   5.2997   63.032   2.6340   65.172   4.0659 -2.139660 4.844562 
1 1 1    6   14   44 f   15.333   4.8198  -1.5183   2.6613  -2.3214   3.1285   0.5846   5.0624   12.091   5.5696   18.576   7.8678 -6.484350 9.639651 
1 1 1    6   14   45 o   30.662   4.8931   9.9432   2.7010   9.7455   3.1832   10.451   5.1042   30.409   5.4295   30.914   8.1419 -0.5049152 9.786243 
1 1 1    6   14   46 o   37.161   4.1703   13.817   2.7405   12.992   3.2204   15.985   5.2177   35.720   4.5079   38.602   7.0175 -2.882481 8.340602 
1 1 1    6   14   47 o   59.914   2.8072   38.138   2.8999   40.021   3.3903   33.004   5.5974   63.042   2.6889   56.786   4.9285 6.256821 5.614326 
1 1 1    6   14   48 o   45.108   3.4854   19.721   2.8156   18.405   3.2685   23.507   5.5444   42.573   3.8387   47.644   5.8186 -5.071301 6.970737 
1 1 1    6   14   49 o  138.761   1.8428  192.066   4.4122  190.205   5.0754  197.824   8.9274  137.656   1.8435  139.865   3.1914 -2.208328 3.685600 
1 1 1    6   14   50 o   95.749   2.0527   93.291   3.4328   94.086   3.9920   91.036   6.7252   96.763   2.0628   94.735   3.5495 2.028534 4.105334 
1 1 1    6   14   51 o  118.801   1.9433  141.336   3.9839  140.289   4.5859  144.556   8.0437  118.178   1.9403  119.424   3.3677 -1.245941 3.886647 
1 1 1    6   14   52 o   71.105   2.7399   53.547   3.2145   55.260   3.6698   47.901   6.6631   74.044   2.4781   68.166   4.8874 5.877815 5.479790 
1 1 1    6   14   53 o   70.601   2.7950   50.609   3.2075   50.427   3.6069   51.298   7.0127   70.712   2.5504   70.491   4.9742 0.2208710 5.589947 
1 1 1    6   14   54 o   45.534   4.5905   23.365   3.1228   24.220   3.5033   20.057   6.8904   48.803   3.5892   42.265   8.4503 6.538280 9.180933 
1 1 1    6   14   55 o   60.100   3.4463   37.796   3.3551   38.144   3.7839   36.518   7.2559   61.345   3.0841   58.855   6.1642 2.490150 6.892645 
1 1 1    6   14   56 o   35.624   5.5465   13.744   3.2659   13.509   3.6624   14.653   7.2169   36.070   5.0768   35.177   9.8630 0.8926735 11.09291 
1 1 1    6   14   57 o   22.222   6.1907   2.9078   3.3064   1.9088   3.6724   7.1839   7.5975   17.412   6.9678   27.033   10.235 -9.621895 12.38130 
1 1 1    6   14   58 o   41.632   5.1999   16.450   3.4874   14.713   3.8811   23.728   7.9458   37.666   5.1521   45.599   9.0340 -7.933575 10.39984 
1 1 1    6   14   59 o   76.927   3.2408   64.619   4.0476   67.618   4.6169   54.658   8.4141   81.742   2.8241   72.112   5.8340 9.630356 6.481620 
1 1 1    6   14   60 o  105.565   2.5729  116.777   4.5753  119.602   5.2563  107.944   9.2945  108.869   2.4141  102.262   4.5445 6.607338 5.145859 
1 1 1    6   14   61 o   35.956   6.1551   14.701   3.8919   14.642   4.4104   14.905   8.2729   37.169   5.9329   34.744   10.786 2.424706 12.31010 
1 1 1    6   14   62 o   35.261   6.3381   13.321   3.9210   12.255   4.4481   17.038   8.3038   33.221   6.9225   37.300   10.619 -4.079559 12.67612 
1 1 1    6   14   63 o   20.436   6.3263  -0.2715   4.4149  -1.7444   5.1774   3.6539   8.4521   16.436   7.4198   24.435   10.249 -7.999029 12.65268 
1 1 1    6   14   64 o   21.679   6.1099   3.8129   3.9330   5.5775   4.4775  -2.1463   8.2284   22.961   7.9669   20.396   9.2657 2.564945 12.21982 
1 1 1    6   14   65 o   75.395   3.1312   56.579   4.1326   54.284   4.7619   63.581   8.3178   72.994   3.2618   77.796   5.3459 -4.801460 6.262472 
1 1 1    6   14   66 o   65.980   3.2724   43.893   3.8728   42.236   4.5296   48.396   7.4672   64.260   3.5245   67.701   5.5148 -3.440994 6.544849 
1 1 1    6   14   67 o   45.387   4.7625   22.025   4.1523   21.128   5.1624   23.667   6.9883   44.569   5.7915   46.206   7.5621 -1.637424 9.525017 
1 1 1    6   14   68 o   53.288   4.7799   32.129   4.8856   34.066   6.2532   29.094   7.8274   56.262   5.5572   50.313   7.7787 5.948582 9.559822 
1 1 1    6   14   69 o   31.343   7.1638   12.098   4.9740   10.614   6.2530   14.654   8.2078   29.318   9.4181   33.369   10.797 -4.051144 14.32768 
1 1 1    6   14   70 o   17.425   5.8230 -10.0671   5.0668 -17.0860   6.2623   3.2364   8.6215   11.704   5.8927   23.146   10.045 -11.44184 11.64602 
1 1 1    6   14   71 o   19.316   9.3688 -11.2640   11.344 -11.2640   11.344  ?   ?    19.316   9.3688  ?   ?       ?      ? 
1 1 1    6   15    0 o  120.115   3.2698  145.713   7.7964  140.600   11.444  150.142   10.650  118.088   4.8634  122.142   4.3720 0.000000 0.000000 
1 1 1    6   15    1 o   62.650   3.5067   39.530   4.3896   41.663   6.2222   37.417   6.1936   64.343   4.8352   60.957   5.0803 3.386433 7.013451 
1 1 1    6   15    2 o  107.741   2.3448  116.404   5.0508  120.908   7.1954  112.030   7.0915  109.798   3.2766  105.683   3.3551 4.115334 4.689656 
1 1 1    6   15    3 o  105.733   2.3702  112.137   5.0115  114.462   7.1050  109.835   7.0698  106.826   3.3255  104.640   3.3782 2.186333 4.740355 
1 1 1    6   15    4 o  126.866   2.2431  161.390   5.6913  161.071   8.0067  161.716   8.0914  126.741   3.1587  126.991   3.1858 -0.2504501 4.486283 
1 1 1    6   15    5 o   77.119   2.9028   59.632   4.4682   54.510   6.1842   65.227   6.4631   73.653   4.1982   80.585   4.0101 -6.932358 5.805682 
1 1 1    6   15    6 o  124.474   2.2520  155.319   5.6053  159.104   8.0101  151.687   7.8467  125.960   3.1796  122.988   3.1900 2.972115 4.504023 
1 1 1    6   15    7 o   87.828   2.6591   77.444   4.6680   73.874   6.5637   81.097   6.6401   85.773   3.8262   89.882   3.6938 -4.108170 5.318269 
1 1 1    6   15    8 o   49.193   4.6146   25.101   4.2722   17.623   5.9301   33.170   6.1600   41.028   7.5062   57.357   5.3699 -16.32877 9.229222 
1 1 1    6   15    9 o  149.533   2.2204  224.222   6.6388  223.298   9.2749  225.193   9.5067  149.221   3.1078  149.845   3.1722 -0.6231842 4.440830 
1 1 1    6   15   10 o   88.244   2.6503   78.359   4.6477   89.683   6.6411   67.489   6.5067   94.528   3.5128   81.959   3.9695 12.56827 5.300614 
1 1 1    6   15   11 o   54.308   3.8657   29.719   4.1954   28.675   5.7941   30.870   6.0828   53.310   5.4344   55.306   5.4992 -1.996990 7.731363 
1 1 1    6   15   12 o   68.199   3.1421   46.899   4.2743   50.457   6.0163   43.273   6.0737   70.834   4.2468   65.563   4.6319 5.270660 6.284106 
1 1 1    6   15   13 o  105.011   2.3438  110.805   4.9153  116.645   6.9124  104.830   6.9909  107.826   3.2054  102.197   3.4203 5.629677 4.687529 
1 1 1    6   15   14 o   42.460   4.2314   20.297   2.5105   21.236   2.7700   15.976   5.9402   46.015   3.0099   38.904   7.9095 7.111843 8.462795 
1 1 1    6   15   15 f  103.881   1.9581  107.800   3.5987  107.363   4.1992  109.008   6.9831  103.546   2.0277  104.215   3.3504 -0.6683807 3.916176 
1 1 1    6   15   16 o  133.105   1.8187  180.612   4.3015  184.375   5.0644  170.868   8.1495  135.706   1.8659  130.504   3.1223 5.201508 3.637375 
1 1 1    6   15   17 o  105.541   1.7404  108.022   2.4105  106.890   2.5672  116.456   7.0055  103.360   1.2419  107.722   3.2517 -4.361748 3.480747 
1 1 1    6   15   18 o  162.016   1.7842  267.792   4.7617  271.523   5.3993  254.734   10.101  164.704   1.6391  159.329   3.1697 5.374680 3.568465 
1 1 1    6   15   19 o  150.287   1.7407  227.239   4.1748  227.835   4.6672  224.853   9.3381  150.879   1.5467  149.696   3.1190 1.183212 3.481445 
1 1 1    6   15   20 o   93.465   1.8601   86.367   2.3212   85.958   2.4827   89.208   6.5420   92.684   1.3394   94.247   3.4706 -1.563316 3.720117 
1 1 1    6   15   21 o  108.907   1.7689  121.615   2.8235  122.944   3.0894  114.874   6.9569  110.841   1.3936  106.973   3.2517 3.868073 3.537789 
1 1 1    6   15   22 o  109.769   1.7446  120.296   2.8160  120.072   3.0735  121.464   7.0283  109.537   1.4030  110.001   3.1946 -0.4634705 3.489131 
1 1 1    6   15   23 o  140.501   1.7224  201.091   3.9125  203.421   4.4036  192.357   8.5257  142.561   1.5445  138.441   3.0792 4.119736 3.444825 
1 1 1    6   15   24 o   87.803   1.9153   78.002   2.4306   78.312   2.6463   76.328   6.1467   88.455   1.4958   87.151   3.5265 1.303864 3.830594 
1 1 1    6   15   25 o   55.371   2.7467   31.217   2.1174   31.365   2.2881   30.337   5.5867   55.956   2.0446   54.786   5.0987 1.169933 5.493342 
1 1 1    6   15   26 o   64.094   2.3929   40.963   2.2306   40.817   2.4276   41.754   5.6523   63.838   1.9013   64.350   4.3919 -0.5111427 4.785767 
1 1 1    6   15   27 o   22.874   4.4037   6.4739   2.1499   7.9995   2.3488  -1.4043   5.3375   28.172   4.1687   17.575   7.7583 10.59731 8.807351 
1 1 1    6   15   28 o   76.276   2.0762   55.788   2.4836   54.266   2.7420   62.738   5.8597   73.605   1.8627   78.948   3.7111 -5.343605 4.152330 
1 1 1    6   15   29 o  160.964   1.7941  259.149   4.8674  258.490   5.5475  261.355   10.146  160.658   1.7265  161.271   3.1456 -0.6131897 3.588217 
1 1 1    6   15   30 o  111.419   1.7229  126.367   3.2183  127.966   3.6739  121.095   6.6722  113.047   1.6249  109.790   3.0386 3.257355 3.445830 
1 1 1    6   15   31 o   74.861   2.0519   53.030   2.4609   51.007   2.7293   61.824   5.6908   71.353   1.9125   78.368   3.6308 -7.014488 4.103702 
1 1 1    6   15   32 o   41.255   3.3661   15.881   2.3094   14.909   2.5855   19.718   5.1362   38.498   3.3580   44.012   5.8350 -5.514328 6.732272 
1 1 1    6   15   33 o   57.589   2.5087   31.888   2.3570   30.846   2.6341   36.076   5.2795   55.449   2.3752   59.728   4.4196 -4.279408 5.017450 
1 1 1    6   15   34 o   84.604   1.9318   70.850   2.7100   70.027   3.0615   73.826   5.8254   83.595   1.8311   85.613   3.4022 -2.017761 3.863652 
1 1 1    6   15   35 o   48.276   3.1021   24.641   2.4096   25.430   2.7246   21.809   5.1625   50.310   2.7078   46.241   5.5822 4.069317 6.204263 
1 1 1    6   15   36 o   59.162   2.4786   33.897   2.4824   32.749   2.8148   37.914   5.2657   57.115   2.4642   61.210   4.3014 -4.095154 4.957199 
1 1 1    6   15   37 o   82.488   1.9457   66.781   2.7004   65.455   3.0631   71.403   5.7211   80.806   1.8953   84.170   3.3985 -3.364311 3.891302 
1 1 1    6   15   38 o  112.403   1.7522  126.964   3.3557  127.009   3.8460  126.824   6.8682  112.577   1.7081  112.229   3.0599 0.3480148 3.504398 
1 1 1    6   15   39 o   74.793   2.1045   55.604   2.7190   54.899   3.1271   57.792   5.5047   73.962   2.1140   75.623   3.6395 -1.660942 4.208930 
1 1 1    6   15   40 o  109.663   1.7509  118.752   3.3190  116.701   3.8138  125.156   6.7379  107.885   1.7675  111.441   3.0231 -3.555992 3.501872 
1 1 1    6   15   41 o   59.570   2.5259   36.805   2.6418   37.875   3.0983   33.955   5.0563   61.367   2.5244   57.774   4.3759 3.592415 5.051881 
1 1 1    6   15   42 o   53.803   2.8314   30.636   2.6273   32.002   3.0678   26.875   5.0889   56.370   2.7211   51.236   4.9661 5.133945 5.662749 
1 1 1    6   15   43 o   65.252   2.3662   42.333   2.7177   41.533   3.1526   44.650   5.3625   64.245   2.4535   66.259   4.0466 -2.013985 4.732306 
1 1 1    6   15   44 o   21.402   5.3096   4.3950   2.6115   4.5008   3.0507   4.1049   5.0520   20.776   6.5687   22.028   8.3439 -1.252634 10.61929 
1 1 1    6   15   45 o   71.399   2.2732   51.184   2.8676   50.745   3.3417   52.408   5.5852   71.014   2.3528   71.783   3.8903 -0.7686539 4.546491 
1 1 1    6   15   46 o   36.776   4.5781   15.670   2.7663   16.973   3.2182   11.983   5.4134   40.831   3.9409   32.722   8.2647 8.108440 9.156139 
1 1 1    6   15   47 o   47.079   3.6152   23.162   2.9515   23.468   3.4292   22.288   5.7975   48.065   3.5672   46.092   6.2891 1.973709 7.230355 
1 1 1    6   15   48 o  102.170   2.0665  107.599   3.6320  109.672   4.2040  101.498   7.2123  104.447   2.0125   99.894   3.6100 4.552094 4.133054 
1 1 1    6   15   49 o   30.386   5.6180   9.6198   3.0825   8.9130   3.5360   11.857   6.2913   28.599   6.3493   32.174   9.2702 -3.575151 11.23606 
1 1 1    6   15   50 o   35.028   5.3468   13.323   3.1982   13.243   3.6506   13.587   6.6328   35.775   5.1022   34.280   9.3978 1.494461 10.69352 
1 1 1    6   15   51 o   45.187   4.2033   19.868   3.2607   18.465   3.7007   24.740   6.8948   42.391   4.3650   47.983   7.1847 -5.591633 8.406688 
1 1 1    6   15   52 f   37.851   5.1651   14.117   3.2184   12.856   3.6145   18.944   7.0707   35.171   5.1384   40.531   8.9615 -5.359600 10.33011 
1 1 1    6   15   53 o   31.671   6.0438   10.255   3.3595   9.3387   3.7711   13.777   7.3946   29.144   6.6190   34.197   10.114 -5.052998 12.08760 
1 1 1    6   15   54 o   22.231   5.6653   4.9060   3.4575   7.2207   3.8744  -4.1462   7.6620   25.559   7.2462   18.903   8.7105 6.656464 11.33051 
1 1 1    6   15   55 o   57.860   3.9999   35.385   3.6077   35.599   4.0181   34.494   8.1939   59.159   3.3960   56.562   7.2433 2.596645 7.999892 
1 1 1    6   15   56 o  106.490   2.5476  120.707   4.3696  124.556   4.9449  106.995   9.3336  111.181   2.2238  101.800   4.5843 9.381187 5.095225 
1 1 1    6   15   57 o   46.535   5.3238   24.639   3.6910   25.096   4.1150   22.761   8.3491   49.385   4.1662   43.685   9.7986 5.699856 10.64756 
1 1 1    6   15   58 o   48.124   5.2885   27.255   3.6741   28.315   4.0869   22.791   8.3883   52.554   3.8883   43.693   9.8365 8.860809 10.57710 
1 1 1    6   15   59 o   81.334   3.1091   69.849   4.1397   71.213   4.6990   65.120   8.7490   83.869   2.8014   78.799   5.5515 5.069862 6.218296 
1 1 1    6   15   60 o   78.560   3.2667   66.052   4.3708   68.190   5.0633   59.799   8.6586   81.906   3.0909   75.214   5.7560 6.692078 6.533372 
1 1 1    6   15   61 o   65.732   3.6270   43.777   4.2199   42.197   4.9000   48.313   8.3030   64.150   3.8192   67.315   6.1673 -3.165260 7.254056 
1 1 1    6   15   62 o   52.411   4.7656   31.512   4.0385   33.155   4.6847   26.758   7.9684   56.706   4.1307   48.117   8.5896 8.588497 9.531183 
1 1 1    6   15   63 f   35.600   5.9412   15.566   3.8470   16.742   4.4303   11.961   7.7560   39.813   5.5640   31.387   10.499 8.425566 11.88248 
1 1 1    6   15   64 o   63.964   4.1359   42.236   4.9071   39.670   5.8587   48.266   8.9818   61.549   4.7594   66.380   6.7654 -4.831547 8.271853 
1 1 1    6   15   65 o   61.152   4.5664   42.215   5.3189   45.422   6.7845   37.102   8.5681   65.246   5.1992   57.057   7.5084 8.189510 9.132754 
1 1 1    6   15   66 o   57.361   4.6305   34.078   5.1495   27.617   6.4015   45.923   8.6682   50.244   6.3704   64.478   6.7219 -14.23331 9.260942 
1 1 1    6   15   67 o   68.964   4.0019   50.729   5.3360   48.496   6.6863   54.645   8.8550   67.527   4.9508   70.402   6.2889 -2.874924 8.003830 
1 1 1    6   15   68 o   23.166   10.604  -0.1820   11.144  -0.1820   11.144  ?   ?    23.166   10.604  ?   ?       ?      ? 
1 1 1    6   16    0 o   17.976   7.8612   2.0739   5.4925  -0.7267   7.2936   5.7428   8.3479   14.970   9.8750   20.983   12.234 -0.000000 0.000000 
1 1 1    6   16    1 o   26.070   6.2948   6.4962   3.9425   6.6243   5.6178   6.3719   5.5341   26.263   8.9356   25.876   8.8688 0.3868313 12.58970 
1 1 1    6   16    2 o   36.615   5.5466   14.251   3.9460   12.754   5.6150   15.712   5.5465   34.603   8.2236   38.627   7.4453 -4.023415 11.09326 
1 1 1    6   16    3 o  133.257   2.1568  178.179   5.7477  181.572   8.1634  174.843   8.0940  134.517   3.0343  131.996   3.0660 2.520676 4.313644 
1 1 1    6   16    4 o   63.448   3.2232   40.555   4.0736   35.832   5.6686   45.599   5.8578   59.607   4.7550   67.288   4.3528 -7.680836 6.446463 
1 1 1    6   16    5 o  156.040   2.2006  244.375   6.8675  243.608   9.7164  245.140   9.7079  155.794   3.1183  156.285   3.1058 -0.4913635 4.401172 
1 1 1    6   16    6 o  142.224   2.1732  202.951   6.1806  207.654   8.8156  198.404   8.6676  143.846   3.0643  140.602   3.0823 3.243484 4.346304 
1 1 1    6   16    7 o   41.613   4.9665   18.284   3.9517   21.998   5.4812   14.265   5.7026   46.594   5.8819   36.633   8.0041 9.961407 9.932914 
1 1 1    6   16    8 o   59.744   3.4073   36.102   4.0591   39.019   5.7120   33.125   5.7692   62.213   4.5907   57.275   5.0364 4.938175 6.814697 
1 1 1    6   16    9 o   64.686   3.1704   42.186   4.1000   42.823   5.7456   41.525   5.8525   65.192   4.4066   64.180   4.5594 1.012535 6.340872 
1 1 1    6   16   10 o   57.240   3.5024   33.005   4.0047   31.073   5.5183   35.155   5.8208   55.473   4.9739   59.008   4.9322 -3.535351 7.004710 
1 1 1    6   16   11 o   69.000   3.0052   47.814   4.1387   43.762   5.6979   52.339   6.0214   65.906   4.3228   72.093   4.1761 -6.187363 6.010499 
1 1 1    6   16   12 o  163.163   2.2236  267.319   7.2557  269.645   10.232  264.967   10.290  163.882   3.1218  162.445   3.1673 1.437485 4.447180 
1 1 1    6   16   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    6   16   14 o  104.278   2.2583  109.310   4.7038  111.444   6.5302  107.008   6.7813  105.350   3.0993  103.206   3.2853 2.144089 4.516508 
1 1 1    6   16   15 o   74.111   2.7976   55.147   4.1407   52.042   5.6822   58.663   6.0465   71.893   3.9518   76.328   3.9609 -4.435104 5.595134 
1 1 1    6   16   16 f  144.316   2.1481  209.165   6.1990  210.390   8.6985  207.901   8.8364  144.752   3.0046  143.880   3.0707 0.8717194 4.296187 
1 1 1    6   16   17 o  130.891   1.7784  175.490   4.1402  180.091   4.8848  163.754   7.8016  134.094   1.8214  127.688   3.0549 6.405983 3.556710 
1 1 1    6   16   18 o  166.466   1.8972  282.483   5.8650  290.432   7.1376  265.958   10.291  170.241   2.0963  162.691   3.1628 7.549484 3.794415 
1 1 1    6   16   19 o  141.869   1.7946  200.829   4.5334  199.553   5.3070  204.274   8.7196  141.141   1.8800  142.597   3.0574 -1.456192 3.589204 
1 1 1    6   16   20 o   42.638   3.6925   20.320   1.4693   20.584   1.5240   16.831   5.5345   45.338   1.6807   39.937   7.1911 5.400467 7.384931 
1 1 1    6   16   21 f   78.849   2.0291   65.340   2.0277   66.243   2.1615   58.713   5.8550   81.354   1.3285   76.343   3.8347 5.010605 4.058255 
1 1 1    6   16   22 o   53.032   2.6855   26.407   1.7291   25.939   1.8183   30.836   5.5894   50.889   1.7865   55.175   5.0652 -4.285160 5.371011 
1 1 1    6   16   23 o   80.348   1.9798   68.100   2.1784   69.407   2.3554   60.372   5.7270   83.268   1.4144   77.427   3.6983 5.840401 3.959555 
1 1 1    6   16   24 o   70.167   2.1391   48.737   2.0257   48.477   2.1706   50.492   5.6373   69.579   1.5598   70.754   3.9837 -1.174782 4.278231 
1 1 1    6   16   25 o   18.955   4.9711   2.7680   1.8694   2.7501   2.0001   2.8915   5.2560   16.620   5.3253   21.291   8.3957 -4.670116 9.942195 
1 1 1    6   16   26 o   80.805   1.9914   66.663   2.3588   67.169   2.5791   64.075   5.8323   81.893   1.5747   79.716   3.6582 2.177475 3.982714 
1 1 1    6   16   27 o  137.681   1.6934  190.723   3.8236  191.077   4.3154  189.431   8.2478  138.123   1.5621  137.239   3.0049 0.8837280 3.386712 
1 1 1    6   16   28 o   90.581   1.8123   83.091   2.5640   83.518   2.8492   81.273   5.8789   91.317   1.5601   89.844   3.2717 1.472687 3.624620 
1 1 1    6   16   29 o   57.644   2.4016   30.849   2.2120   29.265   2.4450   37.991   5.1921   54.007   2.2636   61.280   4.2364 -7.273109 4.803189 
1 1 1    6   16   30 f   18.689   4.9981   1.6885   2.1463   0.8187   2.3905   5.3048   4.8744   13.721   5.5671   23.658   8.3025 -9.937069 9.996212 
1 1 1    6   16   31 o   38.984   3.8827   17.239   2.2329   18.232   2.5070   13.432   4.9105   42.564   2.9450   35.404   7.1853 7.160622 7.765369 
1 1 1    6   16   32 o   50.444   2.7240   23.707   2.2937   22.209   2.5709   29.550   5.0785   46.990   2.7356   53.897   4.7113 -6.906906 5.447911 
1 1 1    6   16   33 o   27.122   4.8046   6.8647   2.2392   5.9904   2.5196   10.150   4.8843   23.734   5.4242   30.511   7.9318 -6.777615 9.609128 
1 1 1    6   16   34 o  108.462   1.6967  118.332   3.0897  118.422   3.5189  118.031   6.4556  108.698   1.6187  108.225   2.9825 0.4732361 3.393417 
1 1 1    6   16   35 o   95.827   1.7350   89.063   2.7875   86.471   3.1507   98.403   5.9806   92.868   1.6963   98.787   3.0270 -5.918320 3.469951 
1 1 1    6   16   36 f   34.389   4.0897   11.772   2.2708   11.282   2.5566   13.602   4.9421   33.352   3.8328   35.425   7.2258 -2.072689 8.179363 
1 1 1    6   16   37 o   85.066   1.8920   71.719   2.6754   70.796   3.0249   75.036   5.7333   84.000   1.8005   86.132   3.3282 -2.132393 3.784032 
1 1 1    6   16   38 o  106.731   1.7554  113.943   3.1482  113.328   3.5817  116.034   6.6017  106.292   1.6848  107.169   3.0800 -0.8771667 3.510738 
1 1 1    6   16   39 o  114.751   1.7339  133.467   3.4106  134.339   3.9266  130.786   6.8824  115.719   1.6966  113.782   3.0244 1.937080 3.467761 
1 1 1    6   16   40 o   43.514   3.5030   20.093   2.5294   20.644   2.8921   18.300   5.2170   45.171   3.2012   41.858   6.2319 3.313526 7.005989 
1 1 1    6   16   41 o   64.758   2.4057   41.968   2.6407   41.490   3.0126   43.555   5.4872   64.203   2.3461   65.314   4.2006 -1.111382 4.811382 
1 1 1    6   16   42 o   21.933   5.3709   3.2957   2.5963   1.6699   2.9659   8.6273   5.3710   15.974   6.3044   27.892   8.6972 -11.91800 10.74188 
1 1 1    6   16   43 o   34.660   4.5985   12.257   2.6938   11.646   3.0819   14.236   5.5450   33.665   4.5773   35.655   7.9771 -1.989975 9.197001 
1 1 1    6   16   44 o   96.212   1.9668   93.155   3.2176   92.848   3.6822   94.148   6.6171   96.129   1.9152   96.295   3.4358 -0.1659698 3.933597 
1 1 1    6   16   45 o   42.279   4.1543   18.962   2.8580   19.013   3.2670   18.796   5.8993   43.195   3.7817   41.364   7.3982 1.831596 8.308662 
1 1 1    6   16   46 o   55.920   3.1864   30.733   3.0335   29.484   3.4471   35.023   6.3876   53.906   3.1973   57.934   5.5128 -4.027954 6.372890 
1 1 1    6   16   47 o   33.576   5.2796   13.673   3.0571   14.866   3.4859   9.6961   6.3619   37.966   4.5908   29.186   9.5090 8.780571 10.55922 
1 1 1    6   16   48 o   15.077   5.0476  -5.5027   3.1635  -7.0148   3.5897  -0.2448   6.6939   10.259   5.0491   19.895   8.7417 -9.635513 10.09511 
1 1 1    6   16   49 o   27.585   5.8452   8.8397   3.2242   9.5972   3.6099   5.8522   7.1686   29.675   6.2757   25.495   9.8631 4.179924 11.69033 
1 1 1    6   16   50 o   42.428   4.7585   15.762   3.4300   13.139   3.8258   26.505   7.7430   35.513   5.3864   49.343   7.8461 -13.82969 9.517065 
1 1 1    6   16   51 f   26.389   7.2803   7.7724   3.9652   7.7724   3.9652  ?   ?    26.389   7.2803  ?   ?       ?      ? 
1 1 1    6   16   52 o   67.788   3.5979   41.070   3.9728   36.804   4.3871   60.515   9.3659   60.038   3.6536   75.539   6.1994 -15.50045 7.195892 
1 1 1    6   16   53 o   76.641   3.4340   60.932   4.0589   60.851   4.4956   61.288   9.4401   77.454   2.9021   75.828   6.2247 1.626587 6.867953 
1 1 1    6   16   54 o   59.890   4.2259   36.266   3.9828   35.226   4.4127   40.836   9.2501   58.676   3.7602   61.104   7.5692 -2.427273 8.451712 
1 1 1    6   16   55 o   44.901   5.7255   24.166   3.8715   25.265   4.3308   19.795   8.6377   49.515   4.3732   40.286   10.583 9.229202 11.45105 
1 1 1    6   16   56 o   50.940   4.6181   26.774   3.8194   26.003   4.2794   29.794   8.4678   50.211   4.2614   51.669   8.1944 -1.457470 9.236206 
1 1 1    6   16   57 o   43.234   5.6622   23.731   3.6969   25.598   4.1513   16.578   8.1268   49.848   4.1639   36.620   10.531 13.22726 11.32441 
1 1 1    6   16   58 o   62.320   3.6467   41.592   3.8361   42.462   4.4152   38.915   7.7486   64.481   3.4236   60.160   6.4400 4.320755 7.293488 
1 1 1    6   16   59 o   22.828   6.3015   4.3560   3.7677   3.7675   4.3924   5.9943   7.3294   20.447   7.7699   25.210   9.9229 -4.763454 12.60294 
1 1 1    6   16   60 o   40.510   6.2649   20.782   4.6454   23.019   5.5250   15.388   8.5814   46.380   5.9562   34.640   11.024 11.73993 12.52983 
1 1 1    6   16   61 o   21.512   6.5571   2.4302   4.9844   2.1687   6.2767   2.8767   8.2011   20.373   8.6995   22.651   9.8134 -2.277561 13.11425 
1 1 1    6   16   62 o   26.031   7.0344   7.5731   5.0654   8.0310   6.4908   6.8598   8.1010   26.278   9.5443   25.784   10.336 0.4939671 14.06873 
1 1 1    6   16   63 o   31.482   7.1254   11.696   5.1908   6.9799   6.6279   19.178   8.3479   24.990   9.5304   37.973   10.595 -12.98246 14.25072 
1 1 1    6   16   64 o   40.473   6.9953   20.906   5.7858   14.090   7.8091   29.201   8.6148   32.395   10.535   48.550   9.2059 -16.15480 13.99062 
1 1 1    6   17    0 o   69.599   4.0457   49.167   5.5147   55.012   8.4680   44.862   7.2669   73.167   5.8602   66.031   5.5793 0.000000 0.000000 
1 1 1    6   17    1 o  103.830   2.1776  108.333   4.5213  108.997   6.3545  107.653   6.4344  104.156   3.0505  103.503   3.1083 0.6532211 4.355124 
1 1 1    6   17    2 o   75.518   2.6215   57.441   3.9584   58.315   5.5650   56.546   5.6316   76.107   3.6561   74.929   3.7579 1.177277 5.242972 
1 1 1    6   17    3 f   51.906   3.6098   27.298   3.7473   27.024   5.2764   27.577   5.3230   51.643   5.1086   52.170   5.1016 -0.5268135 7.219657 
1 1 1    6   17    4 o   41.931   6.1692   17.924   5.1736   17.924   5.1736  ?   ?    41.931   6.1692  ?   ?       ?      ? 
1 1 1    6   17    5 o  131.826   2.0981  174.534   5.5311  172.381   7.7518  176.766   7.8946  131.000   2.9587  132.652   2.9757 -1.652390 4.196253 
1 1 1    6   17    6 f   84.715   2.4464   72.198   4.1351   78.998   5.9217   65.727   5.7769   88.625   3.3409   80.805   3.5746 7.820267 4.892772 
1 1 1    6   17    7 o   84.239   2.4347   71.407   4.1006   71.564   5.7324   71.243   5.8683   84.340   3.3984   84.137   3.4874 0.2028198 4.869352 
1 1 1    6   17    8 o   76.233   2.6208   58.548   3.9953   59.234   5.6300   57.852   5.6705   76.688   3.6707   75.778   3.7416 0.9104614 5.241515 
1 1 1    6   17    9 f   47.638   3.9302   23.034   3.7349   20.833   5.1715   25.435   5.3999   45.240   5.7156   50.036   5.3960 -4.795273 7.860343 
1 1 1    6   17   10 o   69.077   2.8308   48.049   3.8994   43.131   5.3937   53.434   5.6440   65.362   4.1260   72.791   3.8768 -7.429123 5.661596 
1 1 1    6   17   11 o   67.225   2.8843   45.656   3.8710   46.125   5.3343   45.134   5.6263   67.611   3.9448   66.839   4.2089 0.7716064 5.768552 
1 1 1    6   17   12 o   48.390   4.3033   25.120   3.8348   33.248   5.3526   16.549   5.4969   57.287   4.6717   39.493   7.2284 17.79395 8.606695 
1 1 1    6   17   13 o  137.917   2.1169  191.299   5.8381  194.239   8.2233  188.311   8.2896  138.994   2.9581  136.839   3.0290 2.155289 4.233829 
1 1 1    6   17   14 o  130.631   2.1021  171.443   5.4865  182.465   7.8773  161.059   7.6462  134.717   2.9236  126.545   3.0211 8.171722 4.204143 
1 1 1    6   17   15 o  112.140   2.1379  126.551   4.7922  130.347   6.7461  122.684   6.8088  113.852   2.9627  110.429   3.0829 3.422874 4.275700 
1 1 1    6   17   16 f  105.603   2.1507  112.105   4.5359  110.819   6.2352  113.551   6.6107  104.975   2.9699  106.232   3.1115 -1.256935 4.301316 
1 1 1    6   17   17 o  126.951   2.0921  162.128   5.3098  166.600   7.4855  157.599   7.5331  128.726   2.9075  125.176   3.0090 3.549858 4.184244 
1 1 1    6   17   18 o   43.289   4.3491   19.340   3.7340   20.845   5.1062   17.611   5.4743   45.193   5.6494   41.385   6.6139 3.808086 8.698220 
1 1 1    6   17   19 o  123.680   1.7435  154.540   3.7740  155.582   4.3899  151.588   7.3882  124.605   1.7615  122.755   3.0093 1.850235 3.487002 
1 1 1    6   17   20 o   59.900   2.5685   36.948   2.1392   37.251   2.3135   35.161   5.6177   60.958   1.8976   58.841   4.7737 2.117756 5.137007 
1 1 1    6   17   21 o   65.426   2.3687   44.625   2.3215   45.423   2.5594   40.920   5.5146   67.310   1.9012   63.543   4.3393 3.767426 4.737480 
1 1 1    6   17   22 o  100.016   1.7142   98.848   2.4937   98.117   2.7114  102.860   6.3518   98.985   1.3696  101.048   3.1430 -2.062889 3.428430 
1 1 1    6   17   23 o   85.050   1.8451   72.777   2.0515   72.796   2.1896   72.641   5.8698   85.266   1.2840   84.833   3.4596 0.4323502 3.690157 
1 1 1    6   17   24 o   66.481   2.2701   47.391   1.9215   48.302   2.0531   40.961   5.4540   69.438   1.4784   63.525   4.2929 5.912952 4.540294 
1 1 1    6   17   25 o   41.434   3.3236   16.957   1.8074   16.786   1.9266   18.213   5.2202   40.874   2.3567   41.994   6.2155 -1.119587 6.647262 
1 1 1    6   17   26 o  116.816   1.6582  137.111   3.0277  137.106   3.3610  137.134   6.9734  116.986   1.4365  116.646   2.9891 0.3398132 3.316366 
1 1 1    6   17   27 o   42.687   3.2086   17.560   1.9652   17.140   2.1237   20.062   5.1850   41.276   2.5725   44.098   5.8789 -2.822445 6.417111 
1 1 1    6   17   28 o   69.561   2.1329   47.966   2.2047   47.555   2.4093   50.085   5.4672   68.859   1.7494   70.263   3.8905 -1.403648 4.265735 
1 1 1    6   17   29 o   47.213   3.0263   22.621   2.1209   22.581   2.3222   22.821   5.2076   47.376   2.4508   47.050   5.5341 0.3261032 6.052510 
1 1 1    6   17   30 o   52.730   2.8294   30.580   2.1999   31.863   2.4340   24.858   5.1411   56.309   2.1613   49.152   5.2298 7.156776 5.658809 
1 1 1    6   17   31 o   76.716   1.9815   58.640   2.4252   58.171   2.7049   60.563   5.4766   76.138   1.7763   77.293   3.5427 -1.154922 3.963096 
1 1 1    6   17   32 o   97.424   1.7631   96.415   2.8212   97.064   3.1904   94.087   6.0417   98.376   1.6215   96.471   3.1314 1.905739 3.526289 
1 1 1    6   17   33 o  135.941   1.7026  184.668   3.8964  183.521   4.4354  188.547   8.1547  135.262   1.6396  136.620   2.9844 -1.357178 3.405158 
1 1 1    6   17   34 f  105.541   1.7593  111.953   3.0965  111.754   3.5151  112.645   6.5424  105.542   1.6653  105.541   3.0995 0.1373291E-02 3.518512 
1 1 1    6   17   35 o   96.214   1.8576   91.762   2.9534   90.547   3.3313   96.222   6.3837   94.977   1.7538   97.452   3.2753 -2.474899 3.715276 
1 1 1    6   17   36 f   24.744   5.0409   7.0623   2.4537   7.7671   2.7618   4.4217   5.3459   26.957   5.3118   22.532   8.5690 4.424318 10.08183 
1 1 1    6   17   37 o   23.234   5.4189   4.7303   2.4877   3.8613   2.7932   8.0640   5.4711   19.355   6.3008   27.113   8.8182 -7.758448 10.83787 
1 1 1    6   17   38 o   28.221   5.1290   7.0636   2.4442   5.7728   2.7146   12.592   5.6179   23.079   5.8666   33.363   8.4150 -10.28447 10.25810 
1 1 1    6   17   39 f   24.991   5.3475   6.5148   2.4949   6.4541   2.7693   6.7762   5.7483   24.409   5.7590   25.574   9.0120 -1.164925 10.69495 
1 1 1    6   17   40 o   67.492   2.5008   44.490   2.7326   43.229   3.0501   49.622   6.1516   65.498   2.3284   69.486   4.4265 -3.988297 5.001529 
1 1 1    6   17   41 o   44.471   3.7693   21.331   2.6085   21.818   2.9163   19.383   5.8335   46.372   3.1444   42.571   6.8514 3.800697 7.538536 
1 1 1    6   17   42 o   50.339   3.7276   29.880   2.7735   32.164   3.1095   20.994   6.1344   56.398   2.7568   44.281   6.9267 12.11755 7.455112 
1 1 1    6   17   43 o   95.482   2.0828   89.859   3.2238   88.193   3.6069   96.479   7.1879   93.667   1.9254   97.296   3.6938 -3.628838 4.165510 
1 1 1    6   17   44 o   38.557   4.8920   16.457   2.8647   16.689   3.1887   15.488   6.5223   40.418   3.9448   36.697   8.9536 3.720837 9.784089 
1 1 1    6   17   45 o   38.616   5.1467   17.052   2.9989   17.512   3.3300   15.079   6.8985   41.358   4.0257   35.874   9.4734 5.484356 10.29331 
1 1 1    6   17   46 o   57.888   3.6271   36.316   3.2042   37.231   3.5643   32.460   7.3157   60.619   2.9399   55.156   6.6319 5.463737 7.254284 
1 1 1    6   17   47 o   18.820   5.7390   0.8723   3.2157   0.6679   3.5840   1.7166   7.2830   15.739   6.6408   21.901   9.3619 -6.161713 11.47808 
1 1 1    6   17   48 o   31.065   6.0945   9.0354   3.3162   7.2750   3.6990   16.245   7.4855   25.487   7.0317   36.642   9.9563 -11.15493 12.18909 
1 1 1    6   17   49 o   63.058   4.7459   41.464   4.0829   41.003   4.3917   44.402   11.084   63.408   3.4631   62.708   8.8376 0.6995964 9.491867 
1 1 1    6   17   50 o   18.892   5.7394   0.9255   3.7914   2.7768   4.3775  -4.6327   7.5850   19.370   7.6545   18.414   8.5541 0.9560680 11.47888 
1 1 1    6   17   51 o   33.600   5.8493   14.037   3.6208   15.338   4.1060   9.4877   7.6782   38.243   5.3683   28.958   10.394 9.284922 11.69855 
1 1 1    6   17   52 o   18.279   5.6034   0.8132   3.5250   2.1395   4.0105  -3.6914   7.3912   18.045   7.2564   18.513   8.5403 -0.4681797 11.20676 
1 1 1    6   17   53 o   21.306   5.7642   4.0704   3.5653   6.1481   4.0846  -2.5791   7.3071   23.619   7.6143   18.994   8.6559 4.625853 11.52831 
1 1 1    6   17   54 o   58.373   3.7918   37.590   3.6898   39.271   4.2558   32.500   7.4048   61.997   3.4323   54.749   6.7625 7.248032 7.583663 
1 1 1    6   17   55 o   75.363   2.9124   56.131   3.9937   52.933   4.6948   64.505   7.5969   72.062   3.2575   78.663   4.8287 -6.600891 5.824756 
1 1 1    6   17   56 o   37.331   6.6330   17.001   4.6783   16.926   5.5879   17.176   8.5547   38.391   7.5465   36.271   10.910 2.119648 13.26600 
1 1 1    6   17   57 o   42.045   5.9933   18.287   4.7482   12.248   5.6830   32.250   8.6415   31.537   8.7225   52.553   8.2217 -21.01618 11.98654 
1 1 1    6   17   58 o   55.265   4.8098   33.536   4.9012   33.144   5.9027   34.406   8.7950   55.802   5.2890   54.729   8.0350 1.072979 9.619529 
1 1 1    6   17   59 o   45.450   6.0008   24.830   4.9574   25.234   6.0454   24.003   8.6615   47.879   6.3133   43.022   10.207 4.856552 12.00163 
1 1 1    6   17   60 o  105.552   3.0072  115.337   5.9660  112.779   7.2622  120.647   10.463  104.565   3.4726  106.539   4.9105 -1.973839 6.014311 
1 1 1    6   18    0 o   61.264   4.2933   39.064   5.1601   41.112   7.5204   37.242   7.0934   62.813   6.0918   59.716   6.0515 0.000000 0.000000 
1 1 1    6   18    1 o  128.429   2.0577  166.020   5.2852  168.292   7.5165  163.799   7.4331  129.299   2.9066  127.560   2.9136 1.739410 4.115493 
1 1 1    6   18    2 o   67.758   2.8040   46.676   3.7756   52.612   5.3346   40.718   5.3444   72.147   3.6970   63.368   4.2169 8.778542 5.608051 
1 1 1    6   18    3 o   66.603   2.8233   44.910   3.7604   44.309   5.2742   45.532   5.3629   66.151   3.9865   67.054   3.9989 -0.9038773 5.646522 
1 1 1    6   18    4 o   37.626   4.9158   15.078   3.5813   11.546   5.0224   18.732   5.1083   32.577   7.8002   42.676   5.9849 -10.09950 9.831698 
1 1 1    6   18    5 o   94.659   2.2096   90.305   4.1826   90.249   5.8640   90.362   5.9675   94.636   3.0982   94.682   3.1513 -0.4640961E-01 4.419246 
1 1 1    6   18    6 o   42.940   4.2093   18.977   3.5832   15.866   4.9736   22.333   5.1667   39.198   6.3442   46.682   5.5339 -7.484375 8.418578 
1 1 1    6   18    7 o   68.894   2.7283   47.987   3.7570   46.166   5.2116   49.957   5.4211   67.535   3.8584   70.253   3.8583 -2.717667 5.456512 
1 1 1    6   18    8 o   55.149   3.2898   30.912   3.6255   29.754   5.0039   32.191   5.2601   54.069   4.6273   56.229   4.6774 -2.159538 6.579512 
1 1 1    6   18    9 o   52.243   3.4720   28.029   3.6023   30.289   4.9568   25.500   5.2442   54.564   4.5422   49.922   5.2524 4.641956 6.943986 
1 1 1    6   18   10 o   73.689   2.5819   54.864   3.8020   53.657   5.2503   56.194   5.5129   72.848   3.6036   74.529   3.6985 -1.680740 5.163761 
1 1 1    6   18   11 o  111.203   2.0794  124.634   4.6226  126.560   6.4757  122.633   6.6009  112.094   2.8885  110.313   2.9919 1.781502 4.158724 
1 1 1    6   18   12 o   62.536   4.3044   0.0000   0.0000  ?   ?    39.746   5.3836  ?   ?    62.536   4.3044      ?      ? 
1 1 1    6   18   13 o  131.064   2.0530  172.911   5.3765  169.511   7.4168  176.676   7.8050  129.722   2.8587  132.405   2.9474 -2.682877 4.106022 
1 1 1    6   18   14 o   57.140   3.2465   33.534   3.6797   36.375   5.0480   30.313   5.3753   59.827   4.2188   54.454   4.9357 5.372898 6.493019 
1 1 1    6   18   15 o   14.188   4.7403  -5.3211   3.5172  -6.2777   4.8139  -4.2257   5.1513   13.300   6.3701   15.077   7.0215 -1.777198 9.480509 
1 1 1    6   18   16 o   32.339   5.5055   11.613   3.5482   13.683   4.8727   9.2766   5.1769   35.586   7.0978   29.092   8.4180 6.493675 11.01097 
1 1 1    6   18   17 o   69.237   2.7114   48.626   3.7511   48.416   5.1881   48.857   5.4298   69.101   3.7540   69.373   3.9135 -0.2724380 5.422875 
1 1 1    6   18   18 o   31.095   5.5719   10.754   3.5036   12.567   4.8253   8.7319   5.0953   33.938   7.3178   28.252   8.4046 5.686106 11.14388 
1 1 1    6   18   19 o   46.124   3.8650   21.988   3.5559   22.759   4.9127   21.140   5.1535   47.037   5.2222   45.212   5.6993 1.824493 7.730017 
1 1 1    6   18   20 o   48.103   3.7247   23.855   3.5755   24.242   4.9218   23.423   5.2028   48.568   5.0669   47.638   5.4609 0.9306526 7.449446 
1 1 1    6   18   21 o   92.580   2.2328   86.654   4.1258   86.701   5.6586   86.599   6.0284   92.640   3.0541   92.521   3.2579 0.1191635 4.465549 
1 1 1    6   18   22 o   27.861   4.6231   7.3509   1.8401   7.0349   1.9651   9.5998   5.2423   26.319   3.7333   29.403   8.4590 -3.083275 9.246218 
1 1 1    6   18   23 o   28.240   4.6470   8.9475   1.9867   9.2071   2.1511   7.4413   5.1807   30.127   3.5701   26.354   8.5809 3.773069 9.293994 
1 1 1    6   18   24 o   21.675   5.4498   4.1038   2.7726   3.3132   3.3002   6.0003   5.1117   18.976   6.8140   24.375   8.5071 -5.398821 10.89965 
1 1 1    6   18   25 o   88.008   1.7814   75.417   2.1358   74.487   2.2890   81.675   5.9379   86.217   1.3275   89.800   3.3062 -3.582542 3.562737 
1 1 1    6   18   26 o   51.450   2.7050   26.360   1.8485   26.165   1.9755   27.733   5.2402   51.036   1.9354   51.864   5.0519 -0.8283844 5.409910 
1 1 1    6   18   27 o  108.698   1.7000  119.822   2.8460  120.288   3.1492  117.743   6.6468  109.533   1.4376  107.863   3.0811 1.669922 3.400003 
1 1 1    6   18   28 o   53.852   2.6413   28.125   2.0258   27.549   2.1872   31.600   5.3727   52.337   2.0895   55.367   4.8519 -3.029953 5.282684 
1 1 1    6   18   29 o  104.154   1.7686  113.056   2.8818  115.435   3.2185  103.437   6.4724  107.282   1.5000  101.025   3.2034 6.257370 3.537170 
1 1 1    6   18   30 o   32.763   4.3388   9.5941   2.1072   8.7065   2.2842   14.666   5.4600   29.218   3.9088   36.308   7.7474 -7.089169 8.677617 
1 1 1    6   18   31 o   45.058   3.2598   19.786   2.2255   19.232   2.4355   22.587   5.4776   43.633   2.7909   46.483   5.8920 -2.850513 6.519592 
1 1 1    6   18   32 o   27.374   4.8722   8.1800   2.2218   8.3257   2.4383   7.4674   5.3934   28.501   4.2776   26.248   8.7553 2.252943 9.744409 
1 1 1    6   18   33 o   78.890   2.1111   64.633   2.5994   65.649   2.8976   60.445   5.8830   80.838   1.7922   76.942   3.8230 3.895729 4.222237 
1 1 1    6   18   34 o   22.115   4.8734   5.7339   2.3575   6.8226   2.6084   0.8768   5.5095   25.147   5.3467   19.082   8.1494 6.064966 9.746805 
1 1 1    6   18   35 o  100.067   1.8993  101.851   3.0862  102.328   3.4745  100.070   6.7181  100.937   1.7211   99.198   3.3862 1.738350 3.798525 
1 1 1    6   18   36 o   17.067   5.0745   1.3494   2.5246   1.8679   2.8011  -0.8949   5.8275   15.930   6.1648   18.204   8.0622 -2.273849 10.14909 
1 1 1    6   18   37 o   24.688   5.4175   6.6517   2.6116   6.9664   2.8930   5.2661   6.0709   25.337   5.8271   24.039   9.1347 1.297697 10.83500 
1 1 1    6   18   38 f   35.974   4.9626   13.876   2.7431   13.759   3.0370   14.390   6.3914   36.650   4.1433   35.299   9.0191 1.351528 9.925290 
1 1 1    6   18   39 o   30.314   5.0823   12.442   2.7905   14.299   3.0906   4.2490   6.4919   37.340   4.1385   23.288   9.2840 14.05167 10.16465 
1 1 1    6   18   40 o   46.362   4.0065   20.305   2.9410   18.988   3.2386   26.500   7.0231   43.113   3.7560   49.612   7.0781 -6.499035 8.012909 
1 1 1    6   18   41 o   37.506   5.4456   13.252   3.0778   12.046   3.3454   19.897   7.8532   34.062   4.9108   40.951   9.7212 -6.889046 10.89116 
1 1 1    6   18   42 o   68.176   3.3416   40.766   3.3220   37.734   3.5710   60.266   9.0555   60.988   2.9276   75.365   6.0078 -14.37728 6.683147 
1 1 1    6   18   43 o   39.747   6.0829   18.242   3.4423   18.355   3.7110   17.548   9.2142   42.163   4.4008   37.332   11.342 4.830853 12.16584 
1 1 1    6   18   44 o   42.998   5.7367   19.810   3.5623   19.381   3.8810   22.108   8.9763   43.342   4.4772   42.654   10.564 0.6879082 11.47346 
1 1 1    6   18   45 o   52.410   4.3053   27.495   3.5359   26.522   3.9069   31.901   8.3133   50.892   3.8385   53.929   7.7077 -3.037041 8.610578 
1 1 1    6   18   46 f   31.477   5.8586   12.108   3.4936   13.121   3.9286   8.2795   7.6387   35.286   5.5668   27.669   10.310 7.616783 11.71717 
1 1 1    6   18   47 o   48.026   4.2587   20.958   3.5005   18.062   3.9282   32.129   7.7141   41.701   4.7099   54.350   7.0967 -12.64835 8.517425 
1 1 1    6   18   48 o   83.538   2.6591   68.065   3.7725   65.116   4.2789   78.360   7.9948   80.185   2.6681   86.890   4.6005 -6.704803 5.318262 
1 1 1    6   18   49 o   19.224   5.7901   0.9902   3.3923   0.1589   3.8933   3.6114   6.9132   15.681   6.7771   22.768   9.3900 -7.087172 11.58016 
1 1 1    6   18   50 o   19.433   5.8424   1.5666   3.6240   1.6048   4.2472   1.4643   6.9495   17.755   7.3443   21.111   9.0883 -3.356432 11.68488 
1 1 1    6   18   51 o   57.990   4.9114   37.596   4.6733   38.125   5.3260   35.827   9.7425   60.509   4.4010   55.471   8.7817 5.038155 9.822742 
1 1 1    6   18   52 o   64.793   4.2805   42.552   4.7608   39.599   5.4132   52.636   10.003   61.462   4.4038   68.124   7.3416 -6.662357 8.561086 
1 1 1    6   18   53 o   51.375   5.6148   29.913   4.4668   29.585   5.0216   31.156   9.7759   53.035   4.7342   49.715   10.183 3.320484 11.22968 
1 1 1    6   18   54 o   44.451   6.3048   24.720   4.5838   25.495   5.2165   22.094   9.6024   48.817   5.3429   40.084   11.422 8.732788 12.60955 
1 1 1    6   18   55 o   14.947   5.2369  -9.7952   4.5553  -9.7545   5.2005  -9.9294   9.4423   12.102   5.9637   17.792   8.6102 -5.689540 10.47381 
1 1 1    6   18   56 o   32.799   10.958   14.667   8.4480   14.667   8.4480  ?   ?    32.799   10.958  ?   ?       ?      ? 
1 1 1    6   19    0 o   51.323   5.8699   30.157   5.0558   20.179   7.1734   40.004   7.1267   40.793   10.174   61.853   5.8586 0.000000 0.000000 
1 1 1    6   19    1 o   41.828   4.4308   18.713   3.5229   23.458   5.0163   14.095   4.9486   47.684   5.2599   35.972   7.1318 11.71184 8.861692 
1 1 1    6   19    2 o   61.413   2.9543   38.463   3.6278   37.340   5.0982   39.614   5.1633   60.495   4.2138   62.331   4.1419 -1.835991 5.908562 
1 1 1    6   19    3 o   43.183   4.0772   19.378   3.5176   20.020   4.9238   18.708   5.0270   43.960   5.6003   42.407   5.9271 1.552681 8.154393 
1 1 1    6   19    4 o   27.906   5.8086   8.5996   3.4679   9.3788   4.8525   7.7862   4.9578   29.072   8.0668   26.740   8.3596 2.332277 11.61711 
1 1 1    6   19    5 o   22.653   5.7612   4.5632   3.4545   2.0897   4.8293   7.1552   4.9436   19.460   7.9069   25.846   8.3813 -6.386040 11.52234 
1 1 1    6   19    6 o   77.133   2.4520   60.305   3.7815   59.614   5.2705   61.039   5.4286   76.687   3.4364   77.579   3.4988 -0.8914413 4.904101 
1 1 1    6   19    7 o   74.749   2.4916   56.663   3.7225   56.131   5.1632   57.240   5.3718   74.400   3.4699   75.099   3.5765 -0.6990967 4.983129 
1 1 1    6   19    8 o   42.789   4.0935   18.993   3.4996   17.962   4.8343   20.128   5.0725   41.564   5.8156   44.013   5.7625 -2.449600 8.186998 
1 1 1    6   19    9 o  151.338   2.0963  231.444   6.3443  233.952   8.9414  228.900   9.0034  152.178   2.9378  150.498   2.9912 1.679916 4.192640 
1 1 1    6   19   10 o   57.663   4.5321   0.0000   0.0000  ?   ?    34.071   5.2267  ?   ?    57.663   4.5321      ?      ? 
1 1 1    6   19   11 o  108.691   2.0847  119.419   4.5267  120.017   6.2662  118.767   6.5466  109.004   2.8743  108.378   3.0202 0.6254730 4.169333 
1 1 1    6   19   12 o   59.337   3.0713   35.844   3.6321   33.858   4.8931   38.282   5.4204   57.544   4.2516   61.130   4.4335 -3.585861 6.142644 
1 1 1    6   19   13 o   33.311   8.0041   0.0000   0.0000  ?   ?    12.429   5.2740  ?   ?    33.311   8.0041      ?      ? 
1 1 1    6   19   14 o  100.311   2.1562  101.705   4.3139  100.184   5.8673  103.494   6.3645   99.535   2.9474  101.087   3.1480 -1.552322 4.312438 
1 1 1    6   19   15 o   52.092   3.5209   27.705   3.6315   22.765   4.8873   33.795   5.4263   46.886   5.2119   57.298   4.7351 -10.41245 7.041710 
1 1 1    6   19   16 o   29.966   5.5189   9.5088   3.5851   4.5729   4.8080   15.690   5.3803   22.192   8.1976   37.741   7.3915 -15.54957 11.03789 
1 1 1    6   19   17 o   41.923   4.5289   18.975   3.6428   20.809   4.9208   16.750   5.4186   44.738   5.4996   39.109   7.1971 5.629051 9.057821 
1 1 1    6   19   18 o   51.186   3.7458   27.848   3.7098   34.557   5.1442   20.579   5.3549   58.048   4.4310   44.323   6.0407 13.72467 7.491592 
1 1 1    6   19   19 o   37.255   5.0191   15.109   3.6447   16.393   5.0227   13.681   5.2971   39.466   6.3633   35.043   7.7637 4.423550 10.03826 
1 1 1    6   19   20 o   97.232   2.2693   95.946   4.4065   99.638   6.1543   92.062   6.3123   99.197   3.1021   95.268   3.3129 3.928993 4.538536 
1 1 1    6   19   21 o   68.076   2.9177   47.528   3.9607   49.856   5.4911   45.002   5.7183   69.889   3.9285   66.262   4.3150 3.627762 5.835384 
1 1 1    6   19   22 o   89.588   2.4070   81.430   4.3068   79.357   5.9098   83.779   6.2895   88.399   3.3427   90.777   3.4642 -2.378571 4.814004 
1 1 1    6   19   23 o   52.573   3.7394   28.916   3.9055   30.906   5.3600   26.663   5.7023   54.656   4.9034   50.490   5.6469 4.165588 7.478727 
1 1 1    6   19   24 o   64.059   2.5489   43.958   2.1875   44.771   2.3573   38.922   5.8690   66.758   1.7656   61.360   4.7824 5.397476 5.097894 
1 1 1    6   19   25 o   71.551   2.3269   51.145   2.4777   50.713   2.7097   53.348   6.1193   71.021   1.9077   72.080   4.2448 -1.058807 4.653773 
1 1 1    6   19   26 o   17.932   5.1579   1.9940   2.3598   2.0988   2.5900   1.4819   5.7256   15.950   5.9917   19.913   8.3974 -3.962376 10.31582 
1 1 1    6   19   27 o   24.176   5.1713   6.7302   2.5050   7.4320   2.7794   3.6935   5.7816   26.257   5.4724   22.095   8.7762 4.162600 10.34257 
1 1 1    6   19   28 o   57.948   2.8692   35.513   2.0369   35.848   2.1602   32.834   6.1169   59.738   1.8081   56.158   5.4461 3.579494 5.738431 
1 1 1    6   19   29 o   31.984   4.9570   12.313   2.2630   12.840   2.4376   9.0240   6.0880   35.544   3.4291   28.424   9.3021 7.119537 9.913962 
1 1 1    6   19   30 f   60.129   2.9197   38.086   2.2783   38.441   2.4367   35.619   6.4234   61.829   1.9705   58.428   5.4969 3.401054 5.839391 
1 1 1    6   19   31 o   62.203   2.8476   40.521   2.3814   40.857   2.5615   38.381   6.4669   63.728   2.0097   60.679   5.3287 3.048229 5.695109 
1 1 1    6   19   32 o   89.736   2.1013   77.968   2.7581   76.334   2.9946   87.101   7.0803   87.174   1.7176   92.299   3.8355 -5.124825 4.202550 
1 1 1    6   19   33 o   60.654   2.8984   36.402   2.4930   35.846   2.6935   39.724   6.5852   59.635   2.2583   61.673   5.3388 -2.037750 5.796808 
1 1 1    6   19   34 o   38.661   4.0861   12.170   2.4219   10.495   2.6152   22.260   6.4181   31.962   4.0912   45.361   7.0745 -13.39921 8.172262 
1 1 1    6   19   35 o   69.352   2.5844   46.468   2.6355   45.226   2.8627   53.374   6.7504   66.990   2.1366   71.714   4.7065 -4.723595 5.168782 
1 1 1    6   19   36 o   21.278   5.5715   1.9256   2.5399   0.4792   2.7731   9.4585   6.3284   13.889   5.8499   28.667   9.4840 -14.77833 11.14299 
1 1 1    6   19   37 o   29.591   5.4027   7.3264   2.7205   5.4035   3.0137   15.791   6.3231   22.230   6.4196   36.952   8.6917 -14.72117 10.80545 
1 1 1    6   19   38 o   63.660   2.8669   40.786   2.9977   40.179   3.3757   43.048   6.5194   63.025   2.6781   64.296   5.0699 -1.271149 5.733718 
1 1 1    6   19   39 o   76.228   2.5355   59.489   3.2096   59.579   3.6436   59.175   6.7805   76.819   2.3716   75.637   4.4822 1.182083 5.070982 
1 1 1    6   19   40 o   79.186   2.6026   68.699   3.4330   73.110   3.9736   55.714   6.8174   85.101   2.3346   73.271   4.6522 11.82971 5.205125 
1 1 1    6   19   41 o   51.835   3.6093   26.266   3.3074   24.343   3.8083   32.169   6.6717   48.693   3.9105   54.978   6.0677 -6.284515 7.218640 
1 1 1    6   19   42 o   27.679   6.0438   8.4578   3.3730   8.0887   3.9100   9.5312   6.6686   26.740   7.1647   28.618   9.7355 -1.878901 12.08770 
1 1 1    6   19   43 o   37.125   5.3703   15.031   3.4633   14.537   4.0077   16.489   6.8825   37.147   5.3944   37.103   9.2876 0.4430389E-01 10.74054 
1 1 1    6   19   44 o   54.288   3.9173   29.006   3.8529   26.368   4.4920   36.350   7.4948   50.447   4.4522   58.129   6.4466 -7.682407 7.834622 
1 1 1    6   19   45 o   34.138   7.1851   15.611   5.4094   17.929   6.3750   9.6491   10.223   39.025   8.4081   29.250   11.654 9.774460 14.37026 
1 1 1    6   19   46 o   34.633   7.1650   14.719   4.6195   14.100   5.1606   17.216   10.363   34.607   7.6595   34.658   12.111 -0.5038452E-01 14.33001 
1 1 1    6   19   47 o   26.124   7.2132   6.2394   4.4961   4.9403   4.9985   11.744   10.290   22.015   8.3112   30.234   11.792 -8.218819 14.42640 
1 1 1    6   19   48 o   67.297   4.2886   43.976   4.6562   40.615   5.1557   58.842   10.844   62.500   4.1245   72.094   7.5205 -9.593777 8.577258 
1 1 1    6   19   49 o   27.368   7.2401   5.2419   4.5046   2.0905   5.0011   18.791   10.370   18.843   7.8925   35.893   12.140 -17.04978 14.48022 
1 1 1    6   19   50 o   26.294   6.8976   8.4384   4.6135   9.5168   5.1465   4.0265   10.410   27.866   8.4786   24.723   10.882 3.142700 13.79517 
1 1 1    6   19   51 o   20.883   9.3549   0.3412   8.0810   0.3412   8.0810  ?   ?    20.883   9.3549  ?   ?       ?      ? 
1 1 1    6   20    0 o   54.850   5.0873   32.501   5.3739   33.799   7.2535   30.923   8.0009   56.149   6.6138   53.551   7.7317 -0.000000 0.000000 
1 1 1    6   20    1 o   42.637   4.3685   19.261   3.7019   21.704   5.2520   16.849   5.2188   45.476   5.7745   39.798   6.5566 5.677891 8.736914 
1 1 1    6   20    2 o   45.502   4.0911   21.734   3.7231   21.629   5.2689   21.838   5.2615   45.386   5.8046   45.619   5.7668 -0.2326126 8.182280 
1 1 1    6   20    3 f   23.253   6.0054   5.2759   3.6595   6.1419   5.1614   4.4006   5.1894   24.298   8.5419   22.209   8.4436 2.089178 12.01078 
1 1 1    6   20    4 f   40.512   6.3801   17.405   5.1694   17.405   5.1694  ?   ?    40.512   6.3801  ?   ?       ?      ? 
1 1 1    6   20    5 o   46.259   4.1584   22.566   3.7461   16.509   5.1583   29.327   5.4493   39.394   6.5471   53.125   5.1288 -13.73058 8.316777 
1 1 1    6   20    6 f   21.546   5.6249   2.2866   3.7258  -3.4841   5.1292   8.7328   5.4211   15.269   7.0706   27.823   8.7502 -12.55360 11.24989 
1 1 1    6   20    7 o   21.177   5.9264   3.2448   3.7499   1.9421   5.1794   4.6799   5.4363   19.599   8.1089   22.754   8.6448 -3.155487 11.85271 
1 1 1    6   20    8 o   26.091   6.1212   7.4629   3.7266   7.5797   5.1823   7.3379   5.3629   26.224   8.5823   25.959   8.7305 0.2652893 12.24245 
1 1 1    6   20    9 o   44.364   4.4801   21.185   3.7707   15.623   5.2265   27.222   5.4455   37.609   7.2053   51.119   5.3262 -13.50985 8.960229 
1 1 1    6   20   10 o   46.931   4.1558   23.190   3.8142   17.438   5.2625   29.556   5.5362   40.533   6.4916   53.329   5.1906 -12.79577 8.311587 
1 1 1    6   20   11 f   88.716   2.4235   79.961   4.2961   78.419   5.9262   81.669   6.2368   87.839   3.3733   89.594   3.4806 -1.755180 4.847058 
1 1 1    6   20   12 o   56.115   3.4828   32.496   3.9041   30.682   5.3766   34.519   5.6782   54.458   4.9365   57.772   4.9143 -3.314129 6.965538 
1 1 1    6   20   13 o   66.773   3.0656   45.583   4.0856   42.060   5.5940   49.611   5.9812   64.004   4.3700   69.542   4.3004 -5.537392 6.131134 
1 1 1    6   20   14 o   76.043   2.7856   59.128   4.2278   60.131   5.8269   58.013   6.1436   76.783   3.7944   75.304   4.0792 1.478668 5.571104 
1 1 1    6   20   15 f   40.171   5.1374   17.755   3.9915   19.690   5.4563   15.528   5.8542   43.200   6.3153   37.143   8.1050 6.057072 10.27487 
1 1 1    6   20   16 o   33.229   5.9283   12.687   3.9859   14.942   5.4881   10.170   5.7985   36.571   7.7408   29.887   8.9809 6.683969 11.85651 
1 1 1    6   20   17 o   23.155   6.1755   4.7252   3.9464   3.1133   5.4356   6.5218   5.7387   21.128   8.4678   25.183   8.9913 -4.055384 12.35100 
1 1 1    6   20   18 o   44.115   4.6009   20.756   4.0361   22.225   5.5730   19.135   5.8529   45.932   6.0667   42.298   6.9187 3.633923 9.201823 
1 1 1    6   20   19 o   84.229   2.6298   72.466   4.4251   74.072   6.1604   70.754   6.3606   85.241   3.6135   83.216   3.8217 2.025009 5.259549 
1 1 1    6   20   20 o   37.422   5.6165   15.921   4.0720   17.554   5.6005   14.090   5.9310   39.824   7.3040   35.020   8.5341 4.804283 11.23300 
1 1 1    6   20   21 o   27.585   6.4428   8.4369   4.1439   7.1153   5.6789   9.9418   6.0603   25.756   8.9688   29.414   9.2518 -3.658934 12.88551 
1 1 1    6   20   22 o   53.214   4.1325   29.565   4.3759   25.925   5.9138   33.969   6.5054   49.568   5.9653   56.859   5.7206 -7.291042 8.264966 
1 1 1    6   20   23 o   30.595   6.5800   10.352   4.5080   6.6928   5.9761   15.184   6.8668   25.352   9.1629   35.838   9.4461 -10.48577 13.16009 
1 1 1    6   20   24 o   37.278   6.5344   16.224   4.8255   14.784   6.4155   18.099   7.3228   35.486   9.0178   39.070   9.4589 -3.584415 13.06878 
1 1 1    6   20   25 o   51.397   5.1977   28.988   5.2779   29.982   7.0399   27.712   7.9757   52.792   6.6675   50.002   7.9754 2.790226 10.39533 
1 1 1    6   20   26 o   37.863   6.8535   17.839   5.4667   23.117   7.3288   11.220   8.2078   44.911   8.4691   30.815   10.777 14.09579 13.70695 
1 1 1    6   20   27 o   69.132   4.1624   50.162   5.7228   47.481   7.6266   53.616   8.6575   67.161   5.6779   71.102   6.0880 -3.941254 8.324807 
1 1 1    6   20   28 o   36.203   7.2668   15.996   5.5463   17.692   7.3892   13.808   8.3936   38.649   9.5924   33.757   10.918 4.891293 14.53363 
1 1 1    6   20   29 o   64.673   4.3512   44.134   5.6040   42.061   7.5218   46.720   8.4014   63.088   5.9613   66.258   6.3399 -3.169998 8.702374 
1 1 1    6   20   30 o   34.794   7.1305   14.280   5.3481   10.420   7.1916   19.057   7.9994   29.886   10.110   39.703   10.058 -9.817232 14.26094 
1 1 1    6   20   31 o   20.581   6.2208   1.4463   4.0719   0.8913   4.7474   2.9910   7.9198   17.830   7.5882   23.333   9.8597 -5.502558 12.44160 
1 1 1    6   20   32 o   20.029   6.1367   0.9690   4.2235   0.9204   5.0510   1.0821   7.7006   18.304   7.8095   21.754   9.4682 -3.450686 12.27336 
1 1 1    6   20   33 o   33.167   6.2256   13.765   4.1912   15.686   5.0287   9.3928   7.5850   37.582   6.9520   28.753   10.330 8.829361 12.45128 
1 1 1    6   20   34 o   19.703   5.9886   0.5152   3.9482  -0.9009   4.7321   3.7595   7.1623   16.239   7.2195   23.168   9.5567 -6.929235 11.97716 
1 1 1    6   20   35 o   33.205   5.5888   14.417   3.6036   16.941   4.1908   7.2567   7.0593   40.164   5.2171   26.245   9.8853 13.91990 11.17753 
1 1 1    6   20   36 o   53.698   4.1482   32.317   3.8077   34.311   4.4669   27.016   7.2829   57.795   3.8644   49.601   7.3414 8.193760 8.296376 
1 1 1    6   20   37 o   28.608   7.2057   8.3851   4.4020   7.5034   4.9134   11.971   9.9094   25.731   8.3566   31.485   11.741 -5.754261 14.41133 
1 1 1    6   20   38 o   42.881   6.3068   17.233   4.4730   13.357   4.9894   33.105   10.096   34.019   7.5332   51.743   10.117 -17.72370 12.61356 
1 1 1    6   20   39 o   21.847   6.2970   3.7970   4.5981   6.8250   5.2084  -6.8999   9.7892   24.354   8.5787   19.341   9.2205 5.012527 12.59404 
1 1 1    6   20   40 o   23.593   6.9266   4.5554   4.7851   4.1852   5.4910   5.7241   9.7559   21.522   8.5514   25.664   10.899 -4.142458 13.85313 
1 1 1    6   20   41 o   14.655   5.1487 -11.5169   4.8924  -9.3593   5.6079 -18.3907   10.009   13.016   6.3759   16.294   8.0860 -3.278136 10.29737 
1 1 1    6   20   42 o   21.351   6.6805   1.5775   4.9741   1.6321   5.6958   1.4020   10.210   19.318   8.2692   23.385   10.495 -4.067596 13.36091 
1 1 1    6   20   43 o   28.435   7.3082   5.0853   5.1288  -0.1839   5.8668   22.168   10.563   18.035   8.0277   38.836   12.215 -20.80131 14.61640 
1 1 1    6   20   44 o   28.383   7.5606   9.4062   5.1647   8.5763   5.8560   12.312   10.957   26.508   9.1194   30.258   12.062 -3.749905 15.12114 
1 1 1    6   20   45 o   45.433   10.246   26.732   9.0886   26.732   9.0886  ?   ?    45.433   10.246  ?   ?       ?      ? 
1 1 1    6   21    0 o   57.939   5.7608   37.021   6.2741   36.575   9.7092   37.342   8.2211   57.250   9.0034   58.629   7.1895 0.000000 0.000000 
1 1 1    6   21    1 o   41.482   5.4098   19.221   4.3803   21.335   6.1927   17.104   6.1968   44.386   6.9759   38.579   8.2704 5.807381 10.81953 
1 1 1    6   21    2 o   61.119   3.6150   39.021   4.4183   38.172   6.2330   39.878   6.2639   60.428   5.1574   61.810   5.0670 -1.382145 7.230021 
1 1 1    6   21    3 o   59.571   3.7411   37.182   4.4568   36.525   6.2823   37.849   6.3237   59.025   5.3217   60.117   5.2594 -1.092625 7.482132 
1 1 1    6   21    4 o   26.798   6.5415   7.9939   4.2750   8.7531   6.0724   7.2479   6.0194   27.711   9.2902   25.886   9.2119 1.825565 13.08302 
1 1 1    6   21    5 o   51.322   4.2243   28.041   4.3165   30.491   6.0487   25.499   6.1617   53.782   5.6233   48.861   6.3053 4.920906 8.448554 
1 1 1    6   21    6 o   27.505   6.4648   8.5643   4.2346   10.526   5.8683   6.4328   6.1166   29.996   9.0392   25.014   9.2449 4.981495 12.92962 
1 1 1    6   21    7 o   25.965   6.2195   6.8384   4.2925   11.793   5.8952   1.2471   6.2626   31.696   8.9231   20.235   8.6666 11.46117 12.43909 
1 1 1    6   21    8 o   25.967   6.4101   7.1970   4.2980   10.105   5.8214   3.7124   6.3726   29.458   9.0283   22.476   9.1019 6.982225 12.82010 
1 1 1    6   21    9 o   56.885   3.9689   33.815   4.4984   30.359   6.0901   37.965   6.6731   53.679   5.6727   60.092   5.5524 -6.412605 7.937814 
1 1 1    6   21   10 o   37.409   6.1098   16.405   4.5091   19.172   6.2200   13.340   6.5460   41.254   7.8223   33.564   9.3878 7.689964 12.21963 
1 1 1    6   21   11 o   42.733   5.5715   20.772   4.5775   25.462   6.3589   15.727   6.5947   48.816   6.5131   36.649   9.0413 12.16742 11.14297 
1 1 1    6   21   12 f   36.275   6.4256   15.402   4.6491   15.406   6.3861   15.397   6.7813   36.398   8.8467   36.152   9.3215 0.2453804 12.85120 
1 1 1    6   21   13 o   42.007   5.8395   20.033   4.7236   20.129   6.5109   19.926   6.8632   42.267   7.9932   41.746   8.5152 0.5215759 11.67902 
1 1 1    6   21   14 o   54.167   4.4399   31.175   4.8056   31.311   6.6695   31.029   6.9304   54.362   6.1343   53.972   6.4203 0.3895111 8.879757 
1 1 1    6   21   15 o   34.484   6.6078   13.970   4.7118   11.615   6.5292   16.529   6.8064   31.419   9.5479   37.549   9.1373 -6.129581 13.21559 
1 1 1    6   21   16 o   62.773   3.8761   41.336   4.8654   40.283   6.8132   42.432   6.9502   61.948   5.4992   63.598   5.4642 -1.650612 7.752289 
1 1 1    6   21   17 o   70.908   3.5138   52.438   4.9733   56.033   7.0290   48.835   7.0376   73.448   4.7851   68.369   5.1468 5.079002 7.027532 
1 1 1    6   21   18 o   49.915   4.8326   26.992   4.7991   29.943   6.7874   24.041   6.7864   52.871   6.4189   46.959   7.2259 5.911835 9.665173 
1 1 1    6   21   19 o   48.435   5.0236   25.500   4.8487   22.823   6.7488   28.355   6.9707   45.648   7.3922   51.222   6.8044 -5.574158 10.04715 
1 1 1    6   21   20 o   61.036   4.0081   39.327   4.8919   38.650   6.8372   40.037   7.0021   60.509   5.6498   61.563   5.6869 -1.054585 8.016296 
1 1 1    6   21   21 o   87.142   3.0228   78.408   5.2629   79.894   7.3267   76.824   7.5648   88.067   4.1597   86.217   4.3871 1.849922 6.045631 
1 1 1    6   21   22 o   82.599   3.2074   70.705   5.2927   71.000   7.3263   70.382   7.6546   82.851   4.4214   82.347   4.6478 0.5047531 6.414859 
1 1 1    6   21   23 o   69.064   3.7399   50.026   5.1608   48.684   7.1111   51.520   7.5016   68.130   5.2188   69.998   5.3585 -1.867622 7.479891 
1 1 1    6   21   24 o   50.787   5.0394   28.095   5.0827   23.979   6.9939   32.701   7.3991   46.626   7.5001   54.949   6.7327 -8.323742 10.07870 
1 1 1    6   21   25 f   30.787   7.1077   11.383   5.0373   10.267   6.9899   12.588   7.2657   29.458   9.9673   32.116   10.136 -2.658571 14.21538 
1 1 1    6   21   26 o   54.543   4.8088   32.731   5.1235   39.279   7.1397   25.780   7.3566   60.796   5.8719   48.290   7.6171 12.50599 9.617643 
1 1 1    6   21   27 o   27.687   7.7802   6.6929   6.6880   12.405   9.7292   1.5755   9.2087   31.889   11.675   23.486   10.287 8.402790 15.56039 
1 1 1    6   21   28 o   34.310   8.1564   15.164   6.8074   10.964   9.7425   19.171   9.5157   30.369   11.563   38.251   11.507 -7.881962 16.31270 
1 1 1    6   21   29 o   56.205   6.3799   37.766   6.9035   32.371   9.9027   42.867   9.6291   50.999   10.067   61.410   7.8401 -10.41016 12.75973 
1 1 1    6   21   30 o   36.903   8.1436   19.075   6.8269   15.141   9.8293   22.741   9.4890   32.967   11.768   40.838   11.260 -7.870380 16.28719 
1 1 1    6   21   31 o   26.061   7.6832   6.3346   6.7306   9.4823   9.5757   3.2611   9.4623   28.225   11.268   23.897   10.448 4.327772 15.36635 
1 1 1    6   21   32 o   23.063   7.0964  -0.5593   6.7555 -10.6834   9.6691   9.0953   9.4423   18.017   8.7182   28.109   11.200 -10.09116 14.19283 
1 1 1    6   21   33 o   20.780   6.7501  -3.0837   6.5783   1.9899   9.1220  -8.5814   9.4956   23.024   10.156   18.537   8.8948 4.486942 13.50021 
1 1 1    6   21   34 o   25.379   7.5549   5.3685   6.7235   9.4689   9.3021   0.8828   9.7292   28.065   11.137   22.692   10.211 5.372711 15.10972 
1 1 1    6   21   35 o   53.307   6.7546   35.169   7.0157   30.596   9.5690   40.485   10.316   48.700   10.157   57.914   8.9067 -9.213406 13.50925 
1 1 1    6   21   36 o   32.891   8.4382   15.478   7.2239   17.570   10.183   13.359   10.250   34.739   12.018   31.043   11.848 3.695755 16.87633 
1 1 1    6   21   37 o   36.535   8.4512   19.190   7.6315   26.745   10.710   11.397   10.877   43.401   11.961   29.670   11.942 13.73067 16.90240 
1 1 1    6   22    0 o   14.830   7.1836  -5.1418   6.9056 -15.8216   11.111   1.5808   8.8150   12.618   9.1365   17.043   11.088 0.000000 0.000000 
1 1 1    6   22    1 o   25.592   6.8549   6.3364   4.9651   3.2400   6.9592   9.5463   7.0858   22.515   9.3625   28.670   10.015 -6.155159 13.70978 
1 1 1    6   22    2 f   64.948   4.0406   44.867   5.2247   47.734   7.2339   41.741   7.5543   67.339   5.3713   62.558   6.0378 4.780605 8.081237 
1 1 1    6   22    3 o   66.416   4.0130   46.674   5.3255   46.070   7.3551   47.340   7.7211   66.033   5.5693   66.799   5.7793 -0.7665863 8.026055 
1 1 1    6   22    4 o   28.545   7.1350   9.3953   5.0967   10.030   7.0267   8.6908   7.4036   29.218   9.9935   27.871   10.186 1.347387 14.27002 
1 1 1    6   22    5 o   63.610   4.1213   42.964   5.2425   43.188   7.3712   42.734   7.4575   63.811   5.7758   63.409   5.8805 0.4028320 8.242568 
1 1 1    6   22    6 o   42.172   6.1198   20.938   5.1085   29.458   7.2907   12.721   7.1602   52.005   7.0096   32.338   10.034 19.66670 12.23953 
1 1 1    6   22    7 o   48.361   6.7173   26.984   5.9641   25.942   7.2197   29.221   10.583   48.555   7.4345   48.167   11.190 0.3884354 13.43458 
1 1 1    6   22    8 o   48.989   7.6904   30.171   7.3590   34.272   10.163   25.651   10.670   53.521   9.8644   44.457   11.801 9.064083 15.38083 
1 1 1    6   22    9 o   47.077   8.0077   28.155   7.4162   28.147   9.9361   28.167   11.144   47.645   10.691   46.509   11.924 1.135109 16.01550 
1 1 1    6   22   10 o   35.633   8.5387   16.522   7.2046   15.648   9.5624   17.670   10.957   34.847   11.658   36.419   12.479 -1.571686 17.07747 
1 1 1    6   22   11 o   74.847   5.0896   61.647   7.5361   61.932   9.9961   61.271   11.471   75.577   6.6132   74.117   7.7384 1.460106 10.17925 
1 1 1    6   22   12 o   27.426   7.9506   7.0807   6.9386   5.4051   9.3221   9.1620   10.390   25.808   10.791   29.044   11.680 -3.236042 15.90120 
1 1 1    6   22   13 f   20.739   6.7654  -3.0910   6.5170  -4.8446   8.9218  -1.0850   9.5423   19.523   9.1427   21.954   9.9746 -2.430616 13.53078 
1 1 1    6   22   14 o   49.506   6.7746   30.099   6.5416   34.666   9.1820   25.391   9.3221   54.668   8.3980   44.345   10.633 10.32316 13.54914 
1 1 1    6   22   15 o   36.425   7.9155   18.110   6.3784   20.052   8.8550   16.015   9.1954   38.679   10.951   34.170   11.432 4.508820 15.83105 
1 1 1    6   22   16 o   34.095   7.9653   16.003   6.3289   16.989   8.7883   14.941   9.1220   35.224   11.150   32.967   11.378 2.257473 15.93056 
1 1 1    6   22   17 o   63.983   5.2433   47.172   6.5102   57.741   9.1019   36.101   9.3155   72.534   6.2743   55.433   8.4025 17.10131 10.48659 
1 1 1    6   22   18 o   29.505   7.4558   10.437   6.1772   16.996   8.4213   2.7973   9.0886   35.622   10.847   23.388   10.232 12.23370 14.91153 
1 1 1    6   22   19 o   27.486   7.6583   8.6101   6.2296   9.7025   8.5281   7.3603   9.1220   28.351   10.811   26.621   10.850 1.729946 15.31655 
1 1 1    6   22   20 f   17.952   6.0816  -7.9800   6.1968  -7.3002   8.4079  -8.7883   9.1687   17.782   8.4933   18.122   8.7068 -0.3405209 12.16325 
1 1 1    6   22   21 o   29.474   7.2808   10.015   6.1707   17.897   8.2745   0.1401   9.2621   36.870   10.634   22.078   9.9477 14.79162 14.56155 
1 1 1    6   22   22 o   49.062   6.6815   29.593   6.2677   28.360   8.3078   31.223   9.5490   48.358   8.9253   49.767   9.9454 -1.409454 13.36307 
1 1 1    6   22   23 o   53.252   6.1123   34.075   6.2773   35.180   8.4079   32.684   9.4356   55.377   7.5916   51.127   9.5816 4.249756 12.22453 
1 1 1    6   22   24 o   21.782   6.8923   0.9980   6.1523   1.3179   8.2211   0.5908   9.2754   21.538   9.5526   22.027   9.9380 -0.4883804 13.78461 
1 1 1    6   22   25 o   27.893   7.5725   9.2542   6.2875   14.007   8.5948   3.7829   9.2220   31.966   11.043   23.821   10.364 8.145170 15.14499 
1 1 1    6   22   26 o   37.487   7.4749   18.894   6.3857   10.330   8.9485   27.780   9.1153   28.542   11.024   46.431   10.098 -17.88907 14.94986 
1 1 1    6   22   27 o   18.026   6.1490  -9.3302   6.6545  -8.3679   9.5023 -10.2563   9.3221   18.449   8.8636   17.603   8.5250 0.8457909 12.29791 
1 1 1    6   23    0 o   29.712   14.036   15.808   9.3622   15.808   9.3622   15.808   9.3622   29.712   14.036   29.712   14.036 -0.000000 0.000000 
1 1 1    6   23    1 o   31.697   7.6420   12.423   6.5909   3.1950   9.2354   22.001   9.4089   23.528   10.304   39.866   11.289 -16.33792 15.28410 
1 1 1    6   23    2 o   33.221   8.1013   15.323   6.6069   12.365   9.2354   18.424   9.4556   30.361   11.332   36.082   11.580 -5.721693 16.20263 
1 1 1    6   23    3 o   63.783   5.3105   46.631   6.7426   41.886   9.5023   51.442   9.5690   60.070   7.9094   67.496   7.0886 -7.426670 10.62102 
1 1 1    6   23    4 o   49.229   6.9530   30.728   6.6043   29.975   9.4623   31.443   9.2220   48.309   10.119   50.149   9.5385 -1.840141 13.90599 
1 1 1    6   23    5 o   36.316   7.6866   17.872   6.4729   25.471   9.2421   10.557   9.0686   43.846   10.634   28.786   11.102 15.05928 15.37310 
1 1 1    6   23    6 o   28.314   7.6460   9.1985   6.3974   15.361   9.1353   3.2678   8.9618   33.230   11.394   23.399   10.199 9.831432 15.29207 
1 1 1    6   23    7 o   25.790   7.3364   4.8820   6.5115  -4.1753   9.2154   13.913   9.2020   19.755   9.2582   31.825   11.383 -12.07077 14.67290 
1 1 1    7    0    0 f  295.902   4.6262  877.158   27.348  878.830   38.717  875.494   38.637  296.184   6.5430  295.621   6.5419 0.000000 0.000000 
1 1 1    7    0    1 o  106.670   1.7842  113.963   3.8010  112.913   5.3110  115.065   5.4421  106.167   2.5043  107.173   2.5421 0.000000 0.000000 
1 1 1    7    0    2 o  612.454   6.6701  3758.08   81.645  3800.05  116.772  3717.95  114.199  615.794   9.4865  609.115   9.3792 -0.000000 0.000000 
1 1 1    7    0    3 o  245.239   2.7499  602.015   13.480  601.967   19.039  602.062   19.088  245.229   3.8841  245.248   3.8938 0.000000 0.000000 
1 1 1    7    0    4 o  443.041   4.8352  1965.52   42.818  1977.79   60.961  1953.57   60.154  444.405   6.8624  441.678   6.8134 -0.000000 0.000000 
1 1 1    7    0    5 f  150.585   1.9318  227.046   5.8126  229.632   8.1702  224.396   8.2711  151.456   2.6991  149.714   2.7644 0.000000 0.000000 
1 1 1    7    0    6 o  280.506   3.1105  787.597   17.439  791.566   24.835  783.737   24.494  281.203   4.4183  279.810   4.3793 -0.000000 0.000000 
1 1 1    7    0    7 o  287.401   3.1834  826.842   18.288  830.462   25.911  823.247   25.817  288.029   4.5005  286.774   4.5037 0.000000 0.000000 
1 1 1    7    0    8 o  504.175   5.4969  2545.99   55.398  2550.71   78.531  2541.32   78.160  504.639   7.7850  503.712   7.7625 -0.000000 0.000000 
1 1 1    7    0    9 o  278.313   3.0908  775.377   17.195  776.316   24.287  774.434   24.347  278.483   4.3630  278.144   4.3792 0.000000 0.000000 
1 1 1    7    0   10 o  113.949   1.8651  129.998   4.2410  131.486   6.1575  128.655   5.8496  114.566   2.6906  113.332   2.5837 -0.000000 0.000000 
1 1 1    7    0   11 o  614.341   6.6908  3781.47   82.156  3750.26  115.196  3813.77  117.203  611.765   9.4201  616.916   9.5042 0.000000 0.000000 
1 1 1    7    0   12 o   81.992   2.0786   67.446   3.3758   67.084   4.5130   67.906   5.0864   81.760   2.7669   82.224   3.1026 0.000000 0.000000 
1 1 1    7    0   13 o  581.419   6.3353  3387.13   73.630  3390.46  104.309  3383.82  103.948  581.703   8.9706  581.136   8.9483 -0.000000 0.000000 
1 1 1    7    0   14 o  508.001   5.5406  2584.77   56.259  2602.96   80.147  2567.09   78.989  509.761   7.8654  506.241   7.8057 -0.000000 0.000000 
1 1 1    7    0   15 o  330.616   3.6400  1094.32   24.056  1094.02   33.968  1094.62   34.072  330.570   5.1406  330.661   5.1549 0.000000 0.000000 
1 1 1    7    0   16 o   79.967   2.5350   63.524   3.9462   68.131   6.3767   60.665   5.0237   82.256   3.8948   77.679   3.2459 0.000000 0.000000 
1 1 1    7    0   17 o  691.422   7.5303  4791.20  104.049  4859.79  149.268  4726.38  145.115  696.224   10.725  686.620   10.573 -0.000000 0.000000 
1 1 1    7    0   18 o  161.946   2.0406  262.606   6.6030  265.439   9.2616  259.678   9.4163  162.837   2.8458  161.054   2.9255 0.000000 0.000000 
1 1 1    7    0   19 o   31.163   5.6341   11.592   2.9996   10.495   4.6051   12.400   3.9533   28.886   9.1005   33.441   6.6448 -0.000000 0.000000 
1 1 1    7    0   20 o  388.505   4.2574  1511.50   33.062  1511.24   46.814  1511.75   46.701  388.472   6.0286  388.539   6.0130 -0.000000 0.000000 
1 1 1    7    0   21 o  261.255   2.9298  683.136   15.295  676.990   21.339  689.631   21.935  260.048   4.1051  262.462   4.1812 0.000000 0.000000 
1 1 1    7    0   22 o  200.900   2.3600  404.070   9.4750  405.936   13.297  402.146   13.504  201.374   3.3037  200.427   3.3710 0.000000 0.000000 
1 1 1    7    0   23 o   64.389   2.7274   42.829   3.4009   47.839   4.5373   36.405   5.1377   68.920   3.3080   59.858   4.3372 0.000000 0.000000 
1 1 1    7    0   24 o  354.199   3.8987  1256.18   27.600  1249.11   38.699  1263.49   39.375  353.188   5.4814  355.211   5.5455 0.000000 0.000000 
1 1 1    7    0   25 o   64.795   2.7780   42.835   3.4616   44.078   4.4248   40.875   5.5572   66.128   3.3642   63.462   4.4217 0.000000 0.000000 
1 1 1    7    0   26 o  159.307   2.9225  254.405   9.2928  243.964   13.079  265.050   13.206  155.993   4.1989  162.621   4.0659 -0.000000 0.000000 
1 1 1    7    0   27 o  725.796   7.9196  5278.26  114.731  5119.27  157.215  5459.40  167.812  714.163   11.013  737.430   11.384 0.000000 0.000000 
1 1 1    7    0   28 o  221.362   3.1777  493.477   13.215  498.625   16.187  483.190   22.882  223.172   3.6288  219.551   5.2175 0.000000 0.000000 
1 1 1    7    0   29 o  234.058   2.7192  548.126   12.707  541.144   17.507  555.899   18.472  232.488   3.7673  235.628   3.9222 0.000000 0.000000 
1 1 1    7    0   30 o  134.671   2.9459  179.963   7.7662  172.229   9.9561  191.981   12.412  131.044   3.8058  138.298   4.4977 0.000000 0.000000 
1 1 1    7    0   31 o  273.401   3.1083  747.711   16.959  735.206   23.256  761.915   24.786  270.969   4.2936  275.833   4.4956 0.000000 0.000000 
1 1 1    7    0   32 o  122.188   2.2152  147.001   5.2572  160.694   8.6508  138.983   6.6198  126.602   3.4221  117.775   2.8139 -0.000000 0.000000 
1 1 1    7    0   33 o  441.947   4.8569  1957.46   42.895  1978.54   61.506  1937.50   59.854  444.255   6.9261  439.638   6.8109 -0.000000 0.000000 
1 1 1    7    0   34 o   51.046   4.7645   29.317   4.0205   22.542   6.9132   32.780   4.9422   45.370   8.4477   56.723   4.4090 -0.000000 0.000000 
1 1 1    7    0   35 o   14.688   6.6282  -0.6164   3.8924  -2.8077   4.6792   4.3065   7.0134   10.454   7.1960   18.923   11.133 0.000000 0.000000 
1 1 1    7    0   36 o  146.308   2.2329  214.089   6.4076  216.512   10.097  212.456   8.2911  146.974   3.4391  145.642   2.8488 -0.000000 0.000000 
1 1 1    7    0   37 o  127.880   2.2515  162.962   5.5674  160.125   7.0134  167.795   9.1549  126.420   2.7768  129.341   3.5450 0.000000 0.000000 
1 1 1    7    0   38 o  109.446   2.7045  120.269   5.9014  115.250   8.2536  125.519   8.4413  107.097   3.8643  111.795   3.7849 -0.000000 0.000000 
1 1 1    7    0   39 o  272.955   3.1232  745.711   17.001  758.387   24.992  734.795   23.193  275.097   4.5452  270.813   4.2845 -0.000000 0.000000 
1 1 1    7    0   40 o   22.706   7.7064   5.9498   3.6186   11.835   7.3610   4.0744   4.1554   28.625   12.480   16.787   9.0442 -0.000000 0.000000 
1 1 1    7    0   41 o  288.483   3.2795  833.497   18.878  845.648   27.599  822.812   25.880  290.441   4.7541  286.524   4.5186 -0.000000 0.000000 
1 1 1    7    0   42 o  199.565   2.4844  399.169   9.8556  397.569   14.708  400.473   13.277  199.182   3.6949  199.949   3.3222 -0.000000 0.000000 
1 1 1    7    0   43 o   72.757   2.9678   51.944   3.8554   57.175   7.4204   50.010   4.5122   75.046   4.9889   70.469   3.2159 -0.000000 0.000000 
1 1 1    7    0   44 o   25.655   7.5579   7.7918   3.5103   13.364   7.0123   5.9286   4.0550   31.224   11.952   20.085   9.2537 -0.000000 0.000000 
1 1 1    7    0   45 o  222.665   2.6590  495.871   11.771  505.899   17.658  487.852   15.790  224.667   3.9325  220.663   3.5800 -0.000000 0.000000 
1 1 1    7    0   46 o  217.692   2.6026  474.946   11.287  475.301   15.356  474.530   16.645  217.799   3.5274  217.584   3.8277 0.000000 0.000000 
1 1 1    7    0   47 o   19.852   7.1028   2.7767   3.4006   0.0428   3.8960   11.522   6.9681   11.413   7.4037   28.290   12.124 0.000000 0.000000 
1 1 1    7    0   48 o   68.138   3.1091   46.995   3.6960   47.296   7.1908   46.887   4.3087   68.055   5.3479   68.220   3.1727 -0.000000 0.000000 
1 1 1    7    0   49 o  192.888   2.3904  372.965   9.1704  374.098   12.383  371.589   13.647  193.233   3.2062  192.542   3.5465 0.000000 0.000000 
1 1 1    7    0   50 o  188.120   2.3722  354.750   8.8536  355.234   11.832  354.135   13.346  188.292   3.1439  187.949   3.5533 0.000000 0.000000 
1 1 1    7    0   51 o   21.710   7.2972   6.2921   3.1478   5.6959   3.5771   8.3382   6.6271   19.852   8.7001   23.568   11.718 0.000000 0.000000 
1 1 1    7    0   52 o  132.915   2.1237  177.721   5.4860  179.758   7.0141  174.512   8.8043  133.942   2.6206  131.888   3.3425 0.000000 0.000000 
1 1 1    7    0   53 o   25.961   5.9619   10.628   3.4499   13.665   3.9911   1.6524   6.8613   35.628   6.0814   16.295   10.256 0.000000 0.000000 
1 1 1    7    0   54 o   51.583   3.7291   26.564   3.3852   29.684   6.5391   25.421   3.9566   53.274   6.2846   49.892   4.0160 -0.000000 0.000000 
1 1 1    7    0   55 o   9.5511   4.8694  -5.4499   3.2363  -5.3645   3.7258  -5.7122   6.5318   7.6404   5.5087   11.462   8.0310 0.000000 0.000000 
1 1 1    7    0   56 o  133.787   2.0986  180.168   5.4788  182.850   7.0604  176.107   8.6861  135.085   2.6155  132.488   3.2825 0.000000 0.000000 
1 1 1    7    0   57 o   16.639   6.7422   3.5796   3.2353   3.7929   6.1266   3.4971   3.8098   17.634   10.392   15.644   8.5928 -0.000000 0.000000 
1 1 1    7    0   58 o  122.974   2.1362  152.851   5.0623  156.197   6.4095  147.301   8.2533  124.835   2.5696  121.113   3.4133 0.000000 0.000000 
1 1 1    7    0   59 o   52.562   4.0744   28.982   4.1502   30.916   5.6380   26.695   6.1316   54.742   5.2383   50.383   6.2422 0.000000 0.000000 
1 1 1    7    0   60 f   16.708   6.7516   3.6552   3.2312   3.5972   3.7950   3.8080   6.1614   15.778   8.6017   17.637   10.409 0.000000 0.000000 
1 1 1    7    0   61 o  150.206   2.6898  225.466   7.1056  229.217   13.893  224.137   8.2690  150.884   4.6134  149.527   2.7672 -0.000000 0.000000 
1 1 1    7    0   62 o   95.310   2.2989   90.344   4.1880   87.929   5.1915   94.845   7.0866   93.572   2.7795   97.048   3.6624 0.000000 0.000000 
1 1 1    7    0   63 o  110.138   2.1900  120.909   4.5815  118.825   5.6438  124.937   7.8455  108.829   2.5962  111.447   3.5276 0.000000 0.000000 
1 1 1    7    0   64 o  202.501   2.4808  412.021   10.018  416.849   13.759  406.573   14.614  203.795   3.3777  201.207   3.6342 0.000000 0.000000 
1 1 1    7    0   65 o   38.848   5.6902   16.011   3.6526   14.342   4.3599   19.938   6.6892   36.089   6.6914   41.608   9.2053 0.000000 0.000000 
1 1 1    7    0   66 o   78.951   2.6819   64.544   3.9528   67.768   4.8928   58.485   6.7072   82.045   2.9904   75.858   4.4529 0.000000 0.000000 
1 1 1    7    0   67 f   14.569   6.4155   1.8508   3.5057   2.1826   4.2255   1.1181   6.2793   14.033   8.4611   15.105   9.6459 0.000000 0.000000 
1 1 1    7    0   68 o   67.268   3.1805   48.100   3.8963   51.757   4.7873   40.923   6.7059   71.564   3.3606   62.971   5.4008 0.000000 0.000000 
1 1 1    7    0   69 o  142.361   2.2067  203.162   6.1720  207.054   9.6881  200.503   8.0072  143.441   3.3812  141.282   2.8363 -0.000000 0.000000 
1 1 1    7    0   70 o   47.090   4.3626   21.816   3.8597   27.785   6.9213   19.123   4.6498   51.829   6.6514   42.351   5.6471 -0.000000 0.000000 
1 1 1    7    0   71 o   53.142   4.4368   31.362   4.1456   35.187   5.2094   24.756   6.8460   58.510   4.5044   47.773   7.6453 0.000000 0.000000 
1 1 1    7    0   72 o   68.399   3.4879   48.074   4.5800   48.354   7.4299   47.902   5.8166   68.326   5.5069   68.472   4.2820 -0.000000 0.000000 
1 1 1    7    0   73 o   53.232   4.3465   29.207   4.4460   34.841   7.1327   25.626   5.6858   57.360   6.3530   49.105   5.9336 -0.000000 0.000000 
1 1 1    7    0   74 o   16.626   6.9811   3.1861   4.2733   5.7799   5.4436  -0.9791   6.8983   19.216   10.352   14.037   9.3691 0.000000 0.000000 
1 1 1    7    0   75 o   40.129   6.4380   18.440   4.3433   16.972   5.3850   21.171   7.3470   38.425   7.9344   41.833   10.141 0.000000 0.000000 
1 1 1    7    0   76 f   11.678   5.7280  -3.0588   4.0592  -2.4027   4.8781  -4.5359   7.3191   10.757   7.3884   12.599   8.7551 0.000000 0.000000 
1 1 1    7    0   77 o   14.104   6.5152   0.6773   4.0562  -0.4234   7.4951   1.1332   4.8236   14.887   9.8920   13.322   8.4817 -0.000000 0.000000 
1 1 1    7    0   78 o   48.822   4.5394   23.353   4.1141   32.168   7.4037   19.415   4.9484   54.578   6.9656   43.066   5.8228 -0.000000 0.000000 
1 1 1    7    0   79 o  122.051   2.4373  150.382   5.6820  149.760   7.0702  151.516   9.5479  121.891   2.9039  122.211   3.9152 0.000000 0.000000 
1 1 1    7    0   80 o   50.032   5.7736   22.459   4.3567   37.128   10.503   19.410   4.7881   56.786   10.160   43.279   5.4883 -0.000000 0.000000 
1 1 1    7    0   81 o   86.797   3.3912   78.842   5.6655   71.117   8.9229   84.060   7.3334   82.800   5.4361   90.794   4.0559 -0.000000 0.000000 
1 1 1    7    0   82 o   15.532   7.3725  -1.0306   5.9656  -0.9023   9.9433  -1.1027   7.4567   16.664   11.154   14.400   9.6438 -0.000000 0.000000 
1 1 1    7    0   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    0   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1    0 o  178.075   2.1375  317.401   7.6075  319.882   10.822  314.977   10.696  178.763   3.0290  177.387   3.0168 0.000000 0.000000 
1 1 1    7    1    1 o  127.428   1.2880  162.394   3.2825  161.653   4.6362  163.138   4.6481  127.136   1.8233  127.719   1.8197 -0.5829620 2.575979 
1 1 1    7    1    2 o  249.640   1.9721  623.283   9.8454  628.330   14.034  618.391   13.815  250.635   2.7997  248.645   2.7781 1.989838 3.944148 
1 1 1    7    1    3 o  453.850   3.4976  2061.32   31.747  2058.46   44.829  2064.20   44.966  453.534   4.9422  454.167   4.9504 -0.6321411 6.995114 
1 1 1    7    1    4 f  365.407   2.8294  1335.86   20.678  1335.71   29.246  1336.02   29.239  365.385   4.0021  365.428   4.0007 -0.4278564E-01 5.658793 
1 1 1    7    1    5 f  563.139   4.3323  3174.81   48.793  3175.81   69.018  3173.81   68.990  563.228   6.1270  563.050   6.1265 0.1780396 8.664524 
1 1 1    7    1    6 o  214.800   1.7336  461.471   7.4476  461.233   10.518  461.709   10.547  214.744   2.4490  214.855   2.4544 -0.1108093 3.467223 
1 1 1    7    1    7 o  227.931   1.8234  519.626   8.3122  519.378   11.749  519.874   11.761  227.876   2.5780  227.985   2.5794 -0.1088257 3.646825 
1 1 1    7    1    8 o  421.624   3.2534  1778.78   27.434  1778.23   38.776  1779.33   38.820  421.559   4.5992  421.689   4.6029 -0.1298218 6.506814 
1 1 1    7    1    9 o  379.703   2.9367  1442.48   22.302  1439.66   31.477  1445.32   31.602  379.331   4.1491  380.076   4.1573 -0.7442932 5.873476 
1 1 1    7    1   10 o  302.138   2.3592  913.177   14.256  912.034   20.129  914.328   20.194  301.948   3.3331  302.328   3.3397 -0.3793945 4.718427 
1 1 1    7    1   11 o  264.278   2.0834  698.610   11.012  697.615   15.547  699.611   15.599  264.089   2.9436  264.466   2.9492 -0.3772583 4.166821 
1 1 1    7    1   12 o  278.099   2.1842  773.602   12.148  770.577   17.115  776.673   17.245  277.552   3.0833  278.647   3.0944 -1.095459 4.368309 
1 1 1    7    1   13 o  389.066   3.0088  1514.59   23.413  1515.70   33.130  1513.48   33.091  389.209   4.2560  388.924   4.2542 0.2845459 6.017633 
1 1 1    7    1   14 o  461.221   3.5562  2128.96   32.804  2126.66   46.338  2131.26   46.444  460.972   5.0262  461.470   5.0322 -0.4988403 7.112344 
1 1 1    7    1   15 f   66.339   1.7049   44.009   2.2618   44.580   3.2289   43.458   3.1692   66.762   2.4182   65.917   2.4039 0.8456116 3.409790 
1 1 1    7    1   16 f  140.998   1.3599  198.771   3.8344  202.251   5.4806  195.435   5.3665  142.207   1.9270  139.790   1.9195 2.416885 2.719867 
1 1 1    7    1   17 o  526.442   4.0544  2774.34   42.687  2785.70   60.607  2763.15   60.134  527.511   5.7446  525.373   5.7230 2.138062 8.108829 
1 1 1    7    1   18 o  168.546   1.4790  284.115   4.9856  285.897   7.0678  282.349   7.0338  169.072   2.0902  168.020   2.0931 1.052399 2.958047 
1 1 1    7    1   19 o  241.129   1.9310  581.553   9.3119  585.370   13.244  577.820   13.095  241.911   2.7374  240.346   2.7243 1.564789 3.861972 
1 1 1    7    1   20 o  343.952   2.6745  1183.56   18.396  1174.45   25.814  1192.97   26.223  342.607   3.7673  345.296   3.7972 -2.689362 5.348956 
1 1 1    7    1   21 o  159.712   1.4486  255.035   4.6257  251.698   6.4490  258.571   6.6385  158.636   2.0326  160.787   2.0644 -2.150894 2.897111 
1 1 1    7    1   22 o  151.476   1.4215  229.331   4.3049  223.037   5.9944  236.034   6.1861  149.331   2.0071  153.621   2.0134 -4.289169 2.842937 
1 1 1    7    1   23 o  139.038   1.3800  193.300   3.8367  191.179   5.3622  195.525   5.4919  138.257   1.9392  139.819   1.9640 -1.562225 2.760023 
1 1 1    7    1   24 o   67.865   1.7989   46.068   2.4417   46.160   3.4573   45.978   3.4488   67.932   2.5447   67.797   2.5435 0.1341019 3.597850 
1 1 1    7    1   25 o  308.956   2.4249  955.027   14.984  953.059   21.160  957.006   21.220  308.637   3.4280  309.275   3.4307 -0.6383057 4.849844 
1 1 1    7    1   26 o  488.611   3.7745  2390.60   36.885  2390.19   52.149  2391.01   52.178  488.569   5.3369  488.653   5.3390 -0.8398438E-01 7.548980 
1 1 1    7    1   27 o   73.636   1.8361   54.200   2.7030   55.749   3.8898   52.755   3.7588   74.652   2.6053   72.620   2.5880 2.032204 3.672204 
1 1 1    7    1   28 o  221.904   1.9796  493.736   8.7287  482.262   13.027  503.084   11.759  219.553   2.9667  224.254   2.6218 -4.701141 3.959168 
1 1 1    7    1   29 o   92.345   1.6433   85.521   3.0268   81.143   4.3690   89.562   4.1972   90.065   2.4255   94.624   2.2178 -4.559746 3.286580 
1 1 1    7    1   30 o  164.820   1.5739  271.733   5.1882  271.556   7.3175  271.911   7.3569  164.766   2.2206  164.874   2.2311 -0.1074524 3.147814 
1 1 1    7    1   31 o  276.254   2.2157  762.774   12.231  744.568   16.872  782.936   17.755  272.786   3.0926  279.722   3.1737 -6.935791 4.431352 
1 1 1    7    1   32 o  135.101   1.6709  183.473   4.4639  188.962   5.9368  176.333   6.7709  137.442   2.1597  132.761   2.5500 4.680542 3.341719 
1 1 1    7    1   33 o  202.971   1.7595  412.164   7.1424  413.197   10.095  411.128   10.106  203.225   2.4838  202.715   2.4928 0.5099335 3.518928 
1 1 1    7    1   34 o   75.565   1.9527   57.139   2.9508   56.088   4.1654   58.197   4.1807   74.867   2.7819   76.263   2.7410 -1.395699 3.905368 
1 1 1    7    1   35 o  111.017   1.5712  123.007   3.4841  117.348   4.7810  129.415   5.0878  108.301   2.2073  113.732   2.2368 -5.431396 3.142486 
1 1 1    7    1   36 o  220.110   1.8582  484.806   8.1795  480.475   11.473  489.284   11.665  219.111   2.6180  221.109   2.6378 -1.998077 3.716445 
1 1 1    7    1   37 o  116.719   1.5345  136.283   3.5817  138.446   5.1089  134.193   5.0227  117.629   2.1716  115.809   2.1685 1.820580 3.068931 
1 1 1    7    1   38 o   94.532   1.6102   89.431   3.0429   85.959   4.2899   92.947   4.3168   92.684   2.3142   96.380   2.2395 -3.695755 3.220392 
1 1 1    7    1   39 o  149.857   1.5311  224.688   4.5886  221.316   6.4604  228.121   6.5186  148.722   2.1720  150.992   2.1586 -2.269699 3.062179 
1 1 1    7    1   40 o  140.175   1.5002  196.532   4.2046  193.452   5.8610  199.799   6.0352  139.044   2.1076  141.305   2.1355 -2.261490 3.000399 
1 1 1    7    1   41 o  182.053   1.6465  331.688   5.9950  334.378   8.5107  329.039   8.4461  182.786   2.3281  181.320   2.3290 1.465347 3.293066 
1 1 1    7    1   42 o   44.804   2.8875   20.301   2.5597   17.072   3.6480   23.431   3.5926   41.255   4.4214   48.353   3.7150 -7.098431 5.774907 
1 1 1    7    1   43 o  173.257   1.5979  300.434   5.5369  301.094   7.8284  299.774   7.8323  173.448   2.2567  173.067   2.2628 0.3811188 3.195764 
1 1 1    7    1   44 o   40.709   3.0621   16.629   2.4921   17.166   3.5254   16.093   3.5234   41.368   4.2611   40.050   4.3987 1.317665 6.124154 
1 1 1    7    1   45 o  151.486   1.5153  229.641   4.5908  232.369   6.5321  226.977   6.4533  152.375   2.1434  150.596   2.1426 1.778198 3.030665 
1 1 1    7    1   46 o   97.231   1.5480   94.627   3.0095   97.520   4.2714   91.776   4.2408   98.708   2.1637   95.754   2.2144 2.953423 3.095990 
1 1 1    7    1   47 o  192.282   1.6836  370.147   6.4744  370.616   9.1554  369.678   9.1570  192.404   2.3792  192.160   2.3826 0.2437897 3.367131 
1 1 1    7    1   48 o  125.301   1.4619  157.123   3.6634  158.281   5.2169  155.996   5.1455  125.756   2.0742  124.846   2.0607 0.9102631 2.923853 
1 1 1    7    1   49 o  180.059   1.6193  324.548   5.8311  322.434   8.1880  326.723   8.3061  179.465   2.2812  180.653   2.2989 -1.187943 3.238672 
1 1 1    7    1   50 o   45.942   2.6640   21.253   2.4377   19.287   3.4780   23.151   3.4177   43.838   3.9669   48.045   3.5567 -4.207470 5.327915 
1 1 1    7    1   51 o  107.360   1.4574  115.349   3.1282  114.414   4.3607  116.340   4.4901  106.913   2.0394  107.807   2.0825 -0.8940887 2.914746 
1 1 1    7    1   52 o  127.946   1.4399  163.834   3.6842  166.043   5.2591  161.706   5.1626  128.792   2.0417  127.100   2.0309 1.692490 2.879801 
1 1 1    7    1   53 o  146.899   1.4774  215.965   4.3397  212.973   6.0653  219.105   6.2118  145.857   2.0792  147.941   2.0994 -2.083282 2.954779 
1 1 1    7    1   54 o  141.939   1.4613  201.668   4.1478  205.529   5.8892  197.868   5.8429  143.287   2.0550  140.590   2.0780 2.697388 2.922541 
1 1 1    7    1   55 o   90.804   1.5417   82.497   2.7989   79.869   3.8983   85.293   4.0210   89.313   2.1824   92.296   2.1783 -2.982735 3.083478 
1 1 1    7    1   56 o  145.286   1.4672  211.323   4.2632  212.279   6.0308  210.369   6.0275  145.615   2.0708  144.957   2.0791 0.6570740 2.934399 
1 1 1    7    1   57 o  135.368   1.4531  183.350   3.9327  179.458   5.4704  187.512   5.6576  133.883   2.0430  136.852   2.0670 -2.969467 2.906258 
1 1 1    7    1   58 o   28.370   4.3083   8.4574   2.3700   8.6237   3.3068   8.2817   3.3984   28.679   5.9631   28.061   6.2200 0.6180382 8.616694 
1 1 1    7    1   59 o   69.307   1.8641   48.145   2.5838   48.527   3.6681   47.769   3.6402   69.580   2.6359   69.034   2.6366 0.5457230 3.728203 
1 1 1    7    1   60 f   16.772   4.6665   1.2208   2.4088   3.1795   3.4087  -0.7331   3.4045   19.249   6.9239   14.295   6.2580 4.954169 9.332899 
1 1 1    7    1   61 o  174.955   1.5875  306.685   5.5548  309.238   7.8635  304.142   7.8479  175.683   2.2380  174.227   2.2522 1.455765 3.175066 
1 1 1    7    1   62 o  106.656   1.4762  113.971   3.1487  114.779   4.4369  113.151   4.4692  107.038   2.0726  106.273   2.1027 0.7647934 2.952447 
1 1 1    7    1   63 o  149.311   1.5014  223.373   4.4830  220.901   6.2800  225.942   6.4015  148.471   2.1149  150.153   2.1317 -1.682129 3.002794 
1 1 1    7    1   64 o   79.000   1.7320   62.585   2.7359   62.066   3.8218   63.129   3.9182   78.666   2.4291   79.333   2.4695 -0.6669922 3.463961 
1 1 1    7    1   65 o   80.558   1.7000   65.086   2.7367   64.892   3.7911   65.297   3.9545   80.437   2.3565   80.678   2.4508 -0.2408371 3.399961 
1 1 1    7    1   66 o   51.742   2.4770   26.927   2.5600   25.135   3.5420   28.888   3.7042   49.938   3.5464   53.547   3.4589 -3.609043 4.953903 
1 1 1    7    1   67 o   24.951   4.7922   6.5222   2.4870   4.9356   3.4055   8.3355   3.6406   21.965   6.9397   27.937   6.6106 -5.972212 9.584342 
1 1 1    7    1   68 o   18.424   5.0203   2.2745   2.6470   1.1733   3.6557   3.4881   3.8377   16.769   6.8571   20.080   7.3344 -3.311419 10.04062 
1 1 1    7    1   69 o   37.438   3.6554   14.340   2.7197   12.348   3.7942   16.444   3.9006   34.714   5.4650   40.161   4.8561 -5.447632 7.310774 
1 1 1    7    1   70 o  123.195   1.5663  152.435   3.8587  151.585   5.4023  153.321   5.5134  122.848   2.1988  123.541   2.2314 -0.6930466 3.132694 
1 1 1    7    1   71 o   41.947   3.4863   17.993   2.9159   16.132   4.0246   20.048   4.2304   39.640   5.0765   44.254   4.7797 -4.614319 6.972571 
1 1 1    7    1   72 o   84.562   1.9505   72.202   3.2906   73.502   4.5228   70.739   4.7965   85.400   2.6480   83.724   2.8645 1.675751 3.900935 
1 1 1    7    1   73 o   81.416   2.0404   66.945   3.3219   67.866   4.6801   66.010   4.7158   81.989   2.8541   80.843   2.9166 1.145653 4.080767 
1 1 1    7    1   74 o   57.150   2.7384   33.356   3.1240   35.314   4.3880   31.344   4.4486   58.895   3.7253   55.406   4.0146 3.488388 5.476736 
1 1 1    7    1   75 o   22.524   5.3004   4.9788   2.9453   2.3743   4.1386   7.6513   4.1924   18.726   7.4293   26.322   7.5620 -7.595724 10.60083 
1 1 1    7    1   76 o   31.923   4.7974   11.201   2.9670   10.552   4.1418   11.884   4.2523   30.917   6.8783   32.929   6.6894 -2.012814 9.594790 
1 1 1    7    1   77 o   44.063   3.4523   19.952   3.0289   17.606   4.1060   22.753   4.4860   41.211   4.9817   46.915   4.7810 -5.703896 6.904700 
1 1 1    7    1   78 o   19.093   5.1130   2.3114   2.9095   5.4663   4.1155  -0.8410   4.1138   22.839   7.6481   15.346   6.7880 7.493028 10.22596 
1 1 1    7    1   79 o   20.665   5.3924   0.4326   3.0257  -2.8907   3.5370   9.5004   5.8425   12.468   5.8111   28.862   9.0853 -16.39350 10.78478 
1 1 1    7    1   80 o   31.340   4.7389   13.993   3.1346   18.984   3.6905   1.0676   5.9391   42.937   4.2976   19.744   8.4475 23.19340 9.477845 
1 1 1    7    1   81 o   88.963   2.7766   80.161   4.9403   80.161   4.9403  ?   ?    88.963   2.7766  ?   ?       ?      ? 
1 1 1    7    1   82 o   97.314   3.1291   95.806   5.8973   90.399   7.3779  105.373   9.8139   93.906   3.9284  100.723   4.8717 -6.817345 6.258260 
1 1 1    7    1   83 o   57.799   8.6372   37.749   9.9844   37.749   9.9844  ?   ?    57.799   8.6372  ?   ?       ?      ? 
1 1 1    7    1   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    1   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2    0 o   99.265   1.8492   98.684   3.6564   97.830   4.9881   99.674   5.3754   98.808   2.5278   99.722   2.6996 -0.000000 0.000000 
1 1 1    7    2    1 o   71.693   1.5174   51.364   2.1733   50.584   2.9934   52.234   3.1604   71.118   2.1045   72.268   2.1866 -1.149612 3.034825 
1 1 1    7    2    2 o  468.154   3.6076  2193.34   33.778  2198.43   47.883  2188.31   47.656  468.693   5.1082  467.614   5.0957 1.078339 7.215218 
1 1 1    7    2    3 o  144.804   1.5515  209.667   4.4927  205.464   6.3042  214.004   6.4044  143.330   2.1992  146.278   2.1891 -2.948441 3.103004 
1 1 1    7    2    4 o  338.280   2.6257  1144.79   17.765  1147.94   25.182  1141.66   25.064  338.743   3.7169  337.816   3.7098 0.9270935 5.251467 
1 1 1    7    2    5 o   58.275   1.8503   34.001   2.1542   35.412   3.0261   32.551   3.0674   59.502   2.5429   57.047   2.6885 2.454948 3.700560 
1 1 1    7    2    6 o  348.763   2.7051  1216.86   18.868  1212.37   26.579  1221.42   26.789  348.116   3.8176  349.411   3.8335 -1.295715 5.410102 
1 1 1    7    2    7 o  338.670   2.6300  1147.38   17.813  1140.66   25.041  1154.26   25.344  337.667   3.7080  339.673   3.7307 -2.006592 5.259981 
1 1 1    7    2    8 o  393.871   3.0433  1552.21   23.973  1554.52   33.952  1549.92   33.856  394.163   4.3068  393.580   4.3010 0.5834045 6.086640 
1 1 1    7    2    9 o  268.128   2.1126  719.113   11.329  717.227   15.973  721.022   16.070  267.774   2.9825  268.482   2.9928 -0.7071838 4.225214 
1 1 1    7    2   10 o  640.446   4.9270  4107.92   63.109  4102.27   89.122  4113.59   89.378  640.006   6.9626  640.887   6.9730 -0.8810425 9.853949 
1 1 1    7    2   11 o  145.805   1.4506  213.031   4.2211  220.946   5.8529  204.452   6.0934  148.633   1.9689  142.977   2.1309 5.656738 2.901255 
1 1 1    7    2   12 o  478.928   3.6915  2295.58   35.358  2308.49   50.281  2282.96   49.731  480.259   5.2347  477.598   5.2063 2.660614 7.382991 
1 1 1    7    2   13 o  480.915   3.7063  2314.82   35.648  2314.86   50.409  2314.77   50.419  480.920   5.2409  480.910   5.2420 0.9796143E-02 7.412553 
1 1 1    7    2   14 o  292.949   2.2971  858.477   13.459  860.547   19.058  856.417   19.009  293.301   3.2489  292.597   3.2483 0.7045898 4.594182 
1 1 1    7    2   15 o  140.060   1.3621  196.192   3.8155  195.446   5.3961  196.938   5.3959  139.794   1.9300  140.326   1.9226 -0.5324097 2.724242 
1 1 1    7    2   16 o  291.508   2.2850  850.018   13.321  845.503   18.734  854.636   18.945  290.725   3.2220  292.290   3.2408 -1.565399 4.569924 
1 1 1    7    2   17 o  160.349   1.4417  257.120   4.6232  260.073   6.5886  254.256   6.4890  161.256   2.0429  159.443   2.0349 1.813492 2.883441 
1 1 1    7    2   18 o  133.341   1.3536  177.799   3.6095  175.906   5.0666  179.749   5.1434  132.621   1.9102  134.061   1.9183 -1.440659 2.707158 
1 1 1    7    2   19 f  181.562   1.5580  329.669   5.6570  326.572   7.9384  332.865   8.0634  180.696   2.1966  182.428   2.2100 -1.732208 3.115970 
1 1 1    7    2   20 o  573.125   4.4152  3290.02   50.609  3300.92   71.805  3279.26   71.341  574.066   6.2540  572.183   6.2341 1.882690 8.830482 
1 1 1    7    2   21 o  292.934   2.3031  858.491   13.493  858.752   19.070  858.230   19.094  292.978   3.2545  292.889   3.2596 0.8926392E-01 4.606164 
1 1 1    7    2   22 o  384.841   2.9838  1482.01   22.964  1493.08   32.707  1471.25   32.250  386.257   4.2338  383.424   4.2055 2.832458 5.967528 
1 1 1    7    2   23 o  194.036   1.6473  376.585   6.3928  377.187   9.0635  375.988   9.0183  194.191   2.3337  193.882   2.3257 0.3086700 3.294683 
1 1 1    7    2   24 f  467.277   3.6107  2185.96   33.743  2183.54   47.677  2188.39   47.764  467.018   5.1044  467.535   5.1080 -0.5170898 7.221303 
1 1 1    7    2   25 o  564.702   4.3547  3194.50   49.182  3200.90   69.668  3188.14   69.439  565.265   6.1624  564.138   6.1545 1.126770 8.709345 
1 1 1    7    2   26 f  113.335   1.8128  126.807   4.0642  117.877   5.2994  139.560   6.3330  108.555   2.4409  118.114   2.6809 -9.559036 3.625603 
1 1 1    7    2   27 o   38.580   3.3343   14.999   2.5494   12.724   3.6149   17.250   3.5960   35.646   5.0705   41.513   4.3312 -5.866425 6.668505 
1 1 1    7    2   28 o  161.150   1.5393  259.704   4.9603  256.666   6.9412  262.875   7.0912  160.187   2.1666  162.113   2.1871 -1.925385 3.078563 
1 1 1    7    2   29 f   70.645   1.9652   49.930   2.7765   50.665   3.9325   49.200   3.9206   71.163   2.7630   70.127   2.7954 1.036766 3.930413 
1 1 1    7    2   30 o  337.664   2.6543  1141.09   17.925  1135.15   25.209  1147.17   25.492  336.776   3.7427  338.553   3.7648 -1.777496 5.308614 
1 1 1    7    2   31 o  201.699   1.7511  406.946   7.0632  403.972   9.9068  410.021   10.073  200.950   2.4650  202.448   2.4878 -1.498260 3.502201 
1 1 1    7    2   32 o  225.644   1.8969  509.367   8.5596  505.947   12.004  512.906   12.209  224.874   2.6690  226.414   2.6962 -1.539993 3.793809 
1 1 1    7    2   33 o  209.166   1.8033  437.737   7.5438  437.396   10.652  438.080   10.685  209.085   2.5472  209.248   2.5533 -0.1632538 3.606631 
1 1 1    7    2   34 o  124.863   1.5286  155.978   3.8173  156.595   5.3881  155.357   5.4088  125.111   2.1533  124.615   2.1702 0.4959412 3.057223 
1 1 1    7    2   35 o  142.305   1.5444  202.440   4.3935  208.978   6.3257  196.346   6.1069  144.523   2.1885  140.087   2.1797 4.435577 3.088750 
1 1 1    7    2   36 o   53.707   2.5033   28.765   2.6798   32.314   3.9207   25.653   3.6713   56.805   3.4510   50.608   3.6272 6.196583 5.006575 
1 1 1    7    2   37 o  182.217   1.6502  332.251   6.0138  333.851   8.5141  330.658   8.4957  182.655   2.3306  181.779   2.3368 0.8758850 3.300389 
1 1 1    7    2   38 o  172.730   1.6206  298.512   5.5982  303.026   7.9671  294.109   7.8680  174.020   2.2891  171.440   2.2947 2.579941 3.241263 
1 1 1    7    2   39 o  239.827   1.9822  575.776   9.5077  575.895   13.456  575.657   13.436  239.852   2.8051  239.803   2.8014 0.4913330E-01 3.964414 
1 1 1    7    2   40 o  138.148   1.5052  190.963   4.1588  192.570   5.9055  189.383   5.8576  138.724   2.1285  137.571   2.1289 1.152802 3.010456 
1 1 1    7    2   41 o  126.061   1.4791  159.020   3.7288  159.197   5.3029  158.846   5.2443  126.130   2.1022  125.992   2.0812 0.1382523 2.958131 
1 1 1    7    2   42 o  211.288   1.7993  446.896   7.6032  447.141   10.753  446.651   10.752  211.346   2.5440  211.230   2.5451 0.1159973 3.598521 
1 1 1    7    2   43 f  111.447   1.4935  124.297   3.3287  125.466   4.7094  123.131   4.7056  111.970   2.1030  110.923   2.1211 1.047440 2.986915 
1 1 1    7    2   44 o   96.730   1.5288   93.332   2.9526   99.312   4.3308   88.140   4.0359   99.615   2.1738   93.845   2.1503 5.769249 3.057620 
1 1 1    7    2   45 o  172.054   1.5882  296.225   5.4642  292.421   7.6392  300.210   7.8191  170.924   2.2347  173.184   2.2575 -2.259750 3.176467 
1 1 1    7    2   46 o  102.437   1.5117  105.029   3.0971  105.057   4.3965  105.001   4.3636  102.450   2.1457  102.423   2.1302 0.2666473E-01 3.023486 
1 1 1    7    2   47 o  174.097   1.5906  303.358   5.5377  299.951   7.7681  306.878   7.8966  173.104   2.2438  175.091   2.2550 -1.986649 3.181113 
1 1 1    7    2   48 o   77.885   1.9447   60.797   2.9568   60.957   3.7925   60.549   4.7215   78.028   2.4302   77.741   3.0367 0.2874069 3.889390 
1 1 1    7    2   49 o  101.817   1.5112  103.761   3.0771  105.269   4.3756  102.285   4.3280  102.549   2.1334  101.085   2.1408 1.463921 3.022327 
1 1 1    7    2   50 o   50.849   2.3491   25.913   2.3838   23.661   3.3285   28.285   3.4156   48.577   3.4260   53.120   3.2149 -4.543087 4.698174 
1 1 1    7    2   51 o  228.357   1.8930  522.317   8.6454  525.127   12.292  519.566   12.162  228.963   2.6843  227.750   2.6700 1.213394 3.786065 
1 1 1    7    2   52 o   92.285   1.5432   85.260   2.8481   86.263   4.0460   84.273   4.0100   92.823   2.1794   91.746   2.1854 1.077156 3.086382 
1 1 1    7    2   53 f  136.534   1.4635  186.594   3.9961  190.054   5.6804  183.203   5.6227  137.788   2.0613  135.280   2.0782 2.507614 2.927059 
1 1 1    7    2   54 o  132.334   1.4556  175.308   3.8524  177.585   5.4634  173.056   5.4328  133.189   2.0510  131.479   2.0661 1.710495 2.911208 
1 1 1    7    2   55 o   66.118   1.9091   43.768   2.5236   45.084   3.6319   42.539   3.5091   67.079   2.7072   65.158   2.6927 1.920631 3.818299 
1 1 1    7    2   56 o   93.202   1.8781   86.744   3.4951   81.519   4.7844   92.724   5.1180   90.203   2.6521   96.202   2.6600 -5.999474 3.756219 
1 1 1    7    2   57 o  103.396   1.4693  107.039   3.0380  107.418   4.3339  106.672   4.2599  103.575   2.0922  103.217   2.0636 0.3582993 2.938625 
1 1 1    7    2   58 o  118.910   1.4595  141.539   3.4703  138.263   4.8541  144.964   4.9632  117.503   2.0655  120.317   2.0626 -2.813881 2.918980 
1 1 1    7    2   59 o   40.520   2.9442   16.517   2.3859   16.345   3.3734   16.690   3.3750   40.308   4.1845   40.732   4.1429 -0.4246902 5.888481 
1 1 1    7    2   60 o  193.632   1.6911  375.676   6.5481  372.954   9.1736  378.504   9.3498  192.920   2.3776  194.345   2.4055 -1.425232 3.382173 
1 1 1    7    2   61 o   47.864   2.6513   23.030   2.5364   22.831   3.5178   23.245   3.6605   47.653   3.6910   48.075   3.8070 -0.4217911 5.302561 
1 1 1    7    2   62 o  122.302   1.4721  149.875   3.5997  150.386   5.0367  149.341   5.1466  122.518   2.0555  122.086   2.1078 0.4320450 2.944109 
1 1 1    7    2   63 o   99.263   1.5783   98.607   3.1296   95.556   4.3008  102.042   4.5627   97.637   2.2024  100.890   2.2612 -3.252731 3.156562 
1 1 1    7    2   64 o  107.919   1.5423  116.705   3.3283  114.183   4.6587  119.334   4.7565  106.729   2.1825  109.110   2.1797 -2.380981 3.084548 
1 1 1    7    2   65 o   67.360   2.0246   45.887   2.7092   49.957   3.7428   41.407   3.9265   70.540   2.6529   64.179   3.0591 6.361717 4.049197 
1 1 1    7    2   66 o  142.269   1.5239  202.996   4.3352  202.529   6.0687  203.484   6.1950  142.106   2.1353  142.433   2.1747 -0.3269653 3.047738 
1 1 1    7    2   67 o   17.356   4.8389   1.0857   2.6403  -1.4173   3.6473   3.8415   3.8270   14.107   6.3030   20.605   7.3439 -6.498524 9.677897 
1 1 1    7    2   68 o   25.612   5.0132   6.9718   2.6877   5.4977   3.7412   8.5441   3.8637   23.046   7.2730   28.177   6.9015 -5.131420 10.02635 
1 1 1    7    2   69 f   25.029   5.1042   6.6960   2.7646   8.4590   3.8449   4.8088   3.9781   27.978   6.9044   22.081   7.5193 5.897293 10.20835 
1 1 1    7    2   70 o   51.696   2.8850   27.323   2.9614   30.341   4.1287   24.125   4.2500   54.713   3.7731   48.678   4.3654 6.034657 5.769982 
1 1 1    7    2   71 o   92.565   1.8329   86.275   3.3912   85.642   4.7066   86.958   4.8905   92.222   2.5518   92.908   2.6319 -0.6857224 3.665834 
1 1 1    7    2   72 o   77.943   2.0548   61.336   3.2028   60.985   4.5566   61.679   4.5028   77.716   2.9316   78.170   2.8801 -0.4543533 4.109685 
1 1 1    7    2   73 o   37.428   4.1044   14.565   3.0707   13.981   4.2668   15.193   4.4227   36.645   5.8217   38.210   5.7874 -1.564396 8.208885 
1 1 1    7    2   74 o   33.191   4.6957   12.015   3.0061   12.213   4.1740   11.802   4.3331   33.555   6.4498   32.826   6.8264 0.7289734 9.391454 
1 1 1    7    2   75 o   42.779   3.7093   18.864   3.1645   17.126   4.3141   20.888   4.6561   40.639   5.3079   44.919   5.1828 -4.279518 7.418542 
1 1 1    7    2   76 o   39.338   3.8524   16.179   3.0196   14.603   4.2645   17.763   4.2762   37.332   5.7115   41.345   5.1715 -4.012280 7.704899 
1 1 1    7    2   77 o   20.682   5.3955   3.9752   3.0560   5.7001   3.5783  -0.6740   5.8747   22.937   7.0883   18.427   8.1363 4.509140 10.79095 
1 1 1    7    2   78 o   53.254   3.4175   29.875   3.1795   30.555   3.7181   28.022   6.1335   54.836   3.3902   51.672   5.9350 3.163319 6.835063 
1 1 1    7    2   79 o   31.203   5.1972   12.080   3.0959   14.006   3.6281   6.9192   5.9380   36.749   4.9363   25.657   9.1475 11.09147 10.39442 
1 1 1    7    2   80 o   29.960   5.2947   11.471   3.2535   13.881   3.7966   4.8083   6.3126   36.440   5.2094   23.480   9.2194 12.96018 10.58937 
1 1 1    7    2   81 o   72.806   3.1361   53.080   3.8534   51.724   4.3772   57.752   8.1234   71.382   3.0660   74.230   5.4717 -2.848320 6.272194 
1 1 1    7    2   82 o   71.137   4.8908   57.157   5.0225   58.532   5.5213   50.561   12.091   75.659   3.6488   66.616   9.0755 9.043098 9.781528 
1 1 1    7    2   83 o   63.819   6.3492   43.591   8.1040   43.591   8.1040  ?   ?    63.819   6.3492  ?   ?       ?      ? 
1 1 1    7    2   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    2   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3    0 o  127.282   1.8396  162.193   4.6780  159.948   6.5552  164.523   6.6780  126.384   2.5958  128.180   2.6073 0.000000 0.000000 
1 1 1    7    3    1 o  165.450   1.4509  273.715   4.7999  276.377   6.8745  271.183   6.7049  166.235   2.0677  164.666   2.0359 1.569153 2.901792 
1 1 1    7    3    2 o  141.774   1.3513  201.031   3.8314  199.147   5.4259  202.906   5.4110  141.111   1.9225  142.437   1.8994 -1.325607 2.702601 
1 1 1    7    3    3 o  392.703   3.0364  1542.43   23.841  1519.94   33.221  1566.31   34.234  389.754   4.2618  395.652   4.3263 -5.897400 6.072869 
1 1 1    7    3    4 o  337.810   2.6235  1141.59   17.724  1135.86   24.938  1147.44   25.196  336.953   3.7005  338.667   3.7199 -1.713287 5.247034 
1 1 1    7    3    5 o  368.540   2.8542  1358.76   21.036  1348.07   29.527  1369.78   29.977  367.068   4.0220  370.011   4.0508 -2.942291 5.708421 
1 1 1    7    3    6 o  219.768   1.7768  483.074   7.8099  482.448   11.034  483.704   11.056  219.625   2.5119  219.911   2.5137 -0.2857056 3.553687 
1 1 1    7    3    7 f  267.215   2.1090  714.234   11.271  715.802   15.980  712.681   15.899  267.507   2.9869  266.923   2.9783 0.5836792 4.217987 
1 1 1    7    3    8 o  205.558   1.6826  422.479   6.9154  416.951   9.6467  428.323   9.9187  204.176   2.3624  206.941   2.3965 -2.765274 3.365104 
1 1 1    7    3    9 o  268.445   2.1168  720.697   11.363  728.626   16.236  713.084   15.910  269.892   3.0079  266.999   2.9793 2.893250 4.233649 
1 1 1    7    3   10 o  343.973   2.6723  1183.69   18.384  1188.16   26.086  1179.28   25.912  344.618   3.7848  343.328   3.7737 1.290222 5.344641 
1 1 1    7    3   11 o  166.335   1.4706  276.603   4.8909  271.976   6.8238  281.490   7.0138  164.906   2.0690  167.765   2.0904 -2.859116 2.941151 
1 1 1    7    3   12 o  151.954   1.3929  230.883   4.2326  228.200   5.9273  233.675   6.0459  151.053   1.9620  152.855   1.9777 -1.801361 2.785785 
1 1 1    7    3   13 o  140.373   1.3560  197.057   3.8068  198.327   5.4187  195.818   5.3493  140.820   1.9240  139.927   1.9114 0.8932648 2.712070 
1 1 1    7    3   14 o  403.580   3.1208  1629.83   25.190  1633.60   35.698  1626.09   35.551  404.045   4.4175  403.116   4.4095 0.9293823 6.241661 
1 1 1    7    3   15 o  578.152   4.4507  3347.29   51.464  3352.71   72.892  3341.91   72.671  578.617   6.2988  577.686   6.2898 0.9315186 8.901497 
1 1 1    7    3   16 o   89.062   1.4220   79.339   2.5327   78.792   3.5993   79.875   3.5645   88.758   2.0276   89.366   1.9944 -0.6078339 2.844043 
1 1 1    7    3   17 o  166.076   1.5991  276.181   5.2607  273.557   7.9926  278.187   6.9879  165.376   2.4165  166.775   2.0950 -1.398270 3.198193 
1 1 1    7    3   18 o  407.593   3.1538  1662.66   25.709  1669.04   36.496  1656.38   36.221  408.368   4.4686  406.817   4.4517 1.550842 6.307575 
1 1 1    7    3   19 o   48.820   2.3115   23.871   2.2544   23.013   3.2250   24.691   3.1526   47.961   3.3622   49.679   3.1730 -1.718502 4.622961 
1 1 1    7    3   20 o  323.873   2.5332  1049.49   16.409  1046.35   23.135  1052.68   23.277  323.385   3.5769  324.361   3.5881 -0.9760437 5.066432 
1 1 1    7    3   21 o  310.572   2.4374  965.011   15.139  969.112   21.489  960.969   21.333  311.227   3.4523  309.917   3.4417 1.309845 4.874766 
1 1 1    7    3   22 o  122.930   1.4107  151.066   3.4673  154.129   4.9826  148.190   4.8281  124.138   2.0069  121.723   1.9832 2.414764 2.821469 
1 1 1    7    3   23 o  366.191   2.8523  1341.95   20.889  1342.36   29.524  1341.53   29.560  366.248   4.0306  366.134   4.0368 0.1135254 5.704502 
1 1 1    7    3   24 o   48.219   2.5821   23.451   2.4558   18.882   3.4568   28.107   3.4894   43.436   3.9792   53.002   3.2917 -9.566048 5.164268 
1 1 1    7    3   25 o  534.070   4.1228  2857.32   44.037  2858.41   62.296  2856.23   62.261  534.171   5.8310  533.968   5.8300 0.2034912 8.245627 
1 1 1    7    3   26 o  346.875   2.7135  1204.09   18.824  1196.66   26.451  1211.72   26.795  345.792   3.8247  347.958   3.8503 -2.166138 5.427053 
1 1 1    7    3   27 o   54.125   2.4828   29.396   2.6738   32.999   3.7960   25.849   3.7669   57.427   3.3050   50.822   3.7060 6.604881 4.965631 
1 1 1    7    3   28 o  306.567   2.4285  940.234   14.887  953.078   21.300  927.967   20.816  308.612   3.4509  304.522   3.4179 4.090607 4.857049 
1 1 1    7    3   29 o   93.265   1.6754   86.964   3.1222   88.127   4.5272   85.910   4.3116   93.859   2.4117   92.672   2.3262 1.186623 3.350786 
1 1 1    7    3   30 o  240.950   1.9848  580.877   9.5644  580.227   13.485  581.535   13.567  240.815   2.7999  241.086   2.8138 -0.2706909 3.969521 
1 1 1    7    3   31 o  230.474   1.9303  531.476   8.8972  531.541   12.534  531.409   12.631  230.488   2.7190  230.459   2.7405 0.2954102E-01 3.860503 
1 1 1    7    3   32 o  279.427   2.2503  781.421   12.576  778.245   17.693  784.663   17.878  278.854   3.1724  280.000   3.1924 -1.146057 4.500656 
1 1 1    7    3   33 o  232.935   1.9441  542.929   9.0562  539.498   12.704  546.475   12.914  232.188   2.7356  233.682   2.7631 -1.494675 3.888247 
1 1 1    7    3   34 o  200.703   2.0330  402.618   8.1518  391.651   11.218  414.890   11.866  197.813   2.8355  203.592   2.9142 -5.779129 4.066020 
1 1 1    7    3   35 o  251.827   2.0607  634.823   10.379  635.754   14.682  633.893   14.673  252.012   2.9130  251.643   2.9154 0.3694305 4.121311 
1 1 1    7    3   36 o   98.404   1.5990   96.811   3.1444   94.948   4.3440   98.861   4.5575   97.412   2.2297   99.397   2.2926 -1.985001 3.198038 
1 1 1    7    3   37 o   72.605   1.9259   52.760   2.7964   53.625   3.9717   51.910   3.9379   73.196   2.7131   72.015   2.7341 1.180916 3.851787 
1 1 1    7    3   38 o   75.916   1.8389   57.665   2.7910   59.910   3.9849   55.502   3.9102   77.367   2.5753   74.466   2.6255 2.901543 3.677703 
1 1 1    7    3   39 f   85.425   1.7014   73.021   2.9060   75.442   4.1393   70.668   4.0808   86.822   2.3838   84.028   2.4282 2.793106 3.402738 
1 1 1    7    3   40 o  187.720   1.6613  352.667   6.2368  350.607   8.7654  354.779   8.8759  187.166   2.3416  188.275   2.3572 -1.109161 3.322570 
1 1 1    7    3   41 o  142.481   1.4883  203.156   4.2410  203.748   5.9896  202.560   6.0057  142.689   2.0988  142.272   2.1106 0.4172211 2.976560 
1 1 1    7    3   42 o  413.275   3.2222  1713.66   26.631  1700.08   37.360  1727.68   37.971  411.617   4.5381  414.932   4.5755 -3.315308 6.444397 
1 1 1    7    3   43 o  119.337   1.4667  142.333   3.4969  138.766   4.8135  146.319   5.0888  117.757   2.0438  120.917   2.1043 -3.159752 2.933456 
1 1 1    7    3   44 o   41.744   2.9585   17.453   2.4585   19.878   3.5585   15.238   3.4007   44.520   3.9965   38.968   4.3634 5.552307 5.917009 
1 1 1    7    3   45 o  252.698   2.0574  639.632   10.398  642.131   14.730  637.149   14.680  253.190   2.9088  252.205   2.9103 0.9844818 4.114774 
1 1 1    7    3   46 o   35.455   3.3854   12.766   2.3612   15.393   3.3377   10.135   3.3408   39.162   4.2614   31.748   5.2615 7.414366 6.770776 
1 1 1    7    3   47 o   79.886   1.6770   63.890   2.6792   63.252   3.7860   64.531   3.7920   79.486   2.3815   80.287   2.3616 -0.8005600 3.353912 
1 1 1    7    3   48 o   82.185   1.7269   67.692   2.8324   68.611   3.8958   66.660   4.1255   82.782   2.3530   81.589   2.5282 1.193039 3.453772 
1 1 1    7    3   49 o  160.776   1.5401  258.757   4.9521  257.617   6.9581  259.927   7.0494  160.418   2.1687  161.134   2.1874 -0.7160034 3.080296 
1 1 1    7    3   50 o  118.650   1.6538  141.308   3.8513  139.105   6.0348  142.822   5.0024  117.853   2.5603  119.448   2.0940 -1.594276 3.307539 
1 1 1    7    3   51 o   26.949   4.4121   7.5844   2.3560   5.6755   3.2550   9.6850   3.4145   23.396   6.6446   30.501   5.8064 -7.104773 8.824134 
1 1 1    7    3   52 o   21.596   4.2688   3.6111   2.4245   9.3123   3.4973  -1.6645   3.3642   29.849   6.0692   13.343   6.0045 16.50569 8.537568 
1 1 1    7    3   53 o   90.095   1.5771   81.259   2.8414   80.319   3.9852   82.231   4.0523   89.565   2.2248   90.624   2.2358 -1.059372 3.154108 
1 1 1    7    3   54 o   19.081   4.8588   3.0311   2.3975   3.9166   3.3903   2.1452   3.3910   20.434   6.9416   17.728   6.8005 2.706394 9.717663 
1 1 1    7    3   55 o   25.746   4.6819   6.9081   2.4840   4.7257   3.4677   9.2079   3.5598   21.849   7.0131   29.643   6.2047 -7.794289 9.363854 
1 1 1    7    3   56 o  146.141   1.5108  213.859   4.4157  214.918   6.2224  212.786   6.2673  146.507   2.1236  145.776   2.1496 0.7307587 3.021677 
1 1 1    7    3   57 o   89.072   1.6075   79.389   2.8622   82.637   4.1212   76.363   3.9780   90.830   2.2687   87.314   2.2780 3.516556 3.214954 
1 1 1    7    3   58 o  103.597   1.5083  107.179   3.1206  100.951   4.2822  114.231   4.5571  100.397   2.1326  106.797   2.1335 -6.399506 3.016623 
1 1 1    7    3   59 o   91.781   1.5741   84.409   2.8884   85.445   4.0487   83.336   4.1220   92.357   2.1919   91.205   2.2598 1.152184 3.148163 
1 1 1    7    3   60 o   27.457   4.4999   7.9386   2.4245   8.5957   3.5118   7.3402   3.3513   28.549   6.3184   26.365   6.4090 2.184858 8.999864 
1 1 1    7    3   61 o   80.589   1.7137   65.105   2.7620   64.916   3.8878   65.298   3.9245   80.472   2.4156   80.707   2.4313 -0.2351151 3.427327 
1 1 1    7    3   62 o   63.311   2.0556   40.185   2.5948   35.975   3.5981   44.747   3.7455   59.852   3.0058   66.769   2.8048 -6.917789 4.111175 
1 1 1    7    3   63 o   63.985   2.3278   40.666   2.9398   44.138   4.6139   38.294   3.8142   66.236   3.4829   61.735   3.0892 4.501053 4.655524 
1 1 1    7    3   64 o   32.264   4.0766   10.796   2.5540   8.9103   3.5586   12.799   3.6676   29.000   6.3114   35.528   5.1616 -6.527924 8.153267 
1 1 1    7    3   65 o   14.296   4.4892  -1.2848   2.5810  -2.1120   3.6158  -0.4255   3.6852   13.462   6.1225   15.130   6.5669 -1.668432 8.978314 
1 1 1    7    3   66 o  125.508   1.5346  157.970   3.8513  156.520   5.3861  159.486   5.5092  124.922   2.1558  126.094   2.1845 -1.172974 3.069164 
1 1 1    7    3   67 o   92.471   1.7294   85.867   3.1983   84.644   4.5003   87.115   4.5462   91.805   2.4510   93.137   2.4406 -1.332169 3.458879 
1 1 1    7    3   68 o   41.369   3.4239   17.440   2.8325   17.537   4.0437   17.348   3.9689   41.476   4.8747   41.263   4.8093 0.2134514 6.847805 
1 1 1    7    3   69 o   90.707   1.8593   82.828   3.3715   84.425   4.7293   81.177   4.8077   91.607   2.5813   89.808   2.6767 1.799873 3.718539 
1 1 1    7    3   70 o   74.818   2.1971   56.507   3.2870   55.111   4.5989   57.964   4.6998   73.873   3.1127   75.764   3.1016 -1.890648 4.394182 
1 1 1    7    3   71 o   72.497   2.2677   53.181   3.2859   51.000   4.6491   55.358   4.6449   70.994   3.2743   74.000   3.1385 -3.006592 4.535493 
1 1 1    7    3   72 o   85.358   2.0770   73.610   3.5441   74.288   4.9500   72.896   5.0767   85.776   2.8854   84.939   2.9884 0.8373337 4.154067 
1 1 1    7    3   73 o   69.252   2.4935   48.670   3.4302   48.256   4.5834   49.199   5.1717   68.979   3.3223   69.526   3.7193 -0.5476685 4.987042 
1 1 1    7    3   74 o   69.825   2.3751   49.651   3.2768   50.723   4.3399   48.230   4.9978   70.789   3.0653   68.861   3.6289 1.927887 4.750276 
1 1 1    7    3   75 o   50.554   3.6416   25.183   3.2469   23.793   3.7456   29.385   6.5130   48.276   3.8793   52.832   6.1640 -4.555740 7.283101 
1 1 1    7    3   76 o   84.602   2.4155   73.006   3.5524   73.209   4.1169   72.414   7.0288   85.193   2.4162   84.010   4.1833 1.182907 4.830979 
1 1 1    7    3   77 o   31.556   5.1636   13.075   3.2596   16.375   3.8314   4.4244   6.2027   39.834   4.8092   23.278   9.1391 16.55597 10.32724 
1 1 1    7    3   78 o   54.789   3.3929   31.369   3.2210   31.728   3.7393   30.334   6.3412   55.868   3.3465   53.711   5.9031 2.157017 6.785710 
1 1 1    7    3   79 o  106.216   2.1092  116.425   3.9708  118.939   4.6730  109.895   7.5316  108.666   2.1502  103.765   3.6292 4.900978 4.218307 
1 1 1    7    3   80 o   61.395   3.3775   39.530   3.6171   39.958   4.2141   38.333   7.0494   62.611   3.3653   60.179   5.8570 2.431778 6.755006 
1 1 1    7    3   81 o   93.603   2.7796   91.482   4.3326   92.977   4.9442   86.536   8.9930   95.921   2.5772   91.285   4.9258 4.635277 5.559264 
1 1 1    7    3   82 o   37.059   7.2087   17.916   5.1212   19.266   5.6159   11.251   12.478   42.298   6.6386   31.820   12.798 10.47782 14.41739 
1 1 1    7    3   83 o   81.688   5.6737   70.588   9.2695   70.588   9.2695  ?   ?    81.688   5.6737  ?   ?       ?      ? 
1 1 1    7    3   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    3   88 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4    0 o   92.079   1.9699   84.829   3.6158   89.263   5.2749   80.899   4.9662   94.349   2.8009   89.810   2.7706 0.000000 0.000000 
1 1 1    7    4    1 o  170.914   1.4818  292.104   5.0647  295.452   7.2303  288.879   7.0968  171.875   2.1034  169.952   2.0879 1.922684 2.963663 
1 1 1    7    4    2 o  147.609   1.3762  217.838   4.0620  222.017   5.8101  213.843   5.6812  148.993   1.9498  146.225   1.9426 2.768204 2.752338 
1 1 1    7    4    3 o  214.009   1.7446  457.915   7.4654  465.110   10.711  451.117   10.411  215.643   2.4834  212.375   2.4511 3.268082 3.489298 
1 1 1    7    4    4 o  137.747   1.3462  189.762   3.7086  189.525   5.2182  190.003   5.2718  137.660   1.8953  137.833   1.9124 -0.1732635 2.692463 
1 1 1    7    4    5 o  412.557   3.1881  1702.74   26.300  1683.56   36.764  1722.84   37.640  410.179   4.4814  414.934   4.5357 -4.754822 6.376166 
1 1 1    7    4    6 o  298.058   2.3324  888.698   13.904  889.789   19.683  887.612   19.643  298.241   3.2998  297.876   3.2971 0.3650818 4.664756 
1 1 1    7    4    7 o   81.062   1.4607   65.704   2.3675   65.053   3.3048   66.391   3.3932   80.650   2.0489   81.475   2.0824 -0.8244400 2.921304 
1 1 1    7    4    8 o  336.173   2.6148  1130.63   17.581  1132.01   24.896  1129.25   24.829  336.378   3.7007  335.968   3.6951 0.4104614 5.229623 
1 1 1    7    4    9 o  308.418   2.4089  951.589   14.859  952.180   21.015  950.997   21.013  308.514   3.4059  308.322   3.4076 0.1918335 4.817826 
1 1 1    7    4   10 o  446.053   3.4424  1991.25   30.710  1989.03   43.379  1993.49   43.481  445.803   4.8653  446.303   4.8713 -0.4996338 6.884770 
1 1 1    7    4   11 f  294.842   2.3113  869.649   13.629  868.485   19.243  870.821   19.306  294.645   3.2655  295.040   3.2717 -0.3957825 4.622536 
1 1 1    7    4   12 o  429.353   3.3177  1844.93   28.489  1850.54   40.397  1839.38   40.183  430.002   4.6974  428.705   4.6866 1.297089 6.635449 
1 1 1    7    4   13 o  194.082   1.7795  375.045   6.7857  367.824   8.7690  385.824   10.713  191.768   2.2864  196.396   2.7275 -4.627792 3.559019 
1 1 1    7    4   14 o  418.412   3.2350  1752.18   27.071  1749.51   38.221  1754.86   38.348  418.093   4.5709  418.731   4.5790 -0.6379700 6.469941 
1 1 1    7    4   15 o  163.321   1.4719  266.644   4.8060  271.873   6.9109  261.746   6.6880  164.871   2.0959  161.771   2.0671 3.099350 2.943741 
1 1 1    7    4   16 o  274.259   2.1674  752.468   11.888  750.613   16.749  754.352   16.877  273.918   3.0574  274.599   3.0730 -0.6808167 4.334857 
1 1 1    7    4   17 o  445.722   3.4447  1988.68   30.707  1991.13   43.482  1986.24   43.371  445.996   4.8747  445.448   4.8683 0.5472107 6.889308 
1 1 1    7    4   18 o  316.155   2.4753  1000.04   15.652  1003.09   22.187  997.024   22.083  316.634   3.5036  315.675   3.4977 0.9588928 4.950657 
1 1 1    7    4   19 o  481.595   3.7179  2322.03   35.810  2314.87   50.470  2329.28   50.819  480.848   5.2480  482.341   5.2679 -1.493011 7.435873 
1 1 1    7    4   20 o  264.793   2.1096  701.296   11.170  694.470   15.628  708.426   15.972  263.477   2.9657  266.110   3.0011 -2.633057 4.219242 
1 1 1    7    4   21 o   99.478   1.6293   97.828   3.1640   93.940   4.0198  104.160   5.1295   96.913   2.0739  102.044   2.5134 -5.130508 3.258595 
1 1 1    7    4   22 o  364.467   2.8398  1329.43   20.700  1328.85   29.250  1330.00   29.299  364.389   4.0136  364.545   4.0186 -0.1562805 5.679590 
1 1 1    7    4   23 o  253.426   2.0448  642.529   10.364  644.057   14.646  640.997   14.668  253.727   2.8862  253.124   2.8974 0.6038818 4.089599 
1 1 1    7    4   24 o  160.291   1.5279  256.910   4.8974  261.717   7.0087  252.323   6.8461  161.756   2.1664  158.827   2.1552 2.929245 3.055865 
1 1 1    7    4   25 o  186.982   1.6699  349.695   6.2443  347.279   8.7556  352.197   8.9079  186.325   2.3495  187.640   2.3737 -1.314209 3.339858 
1 1 1    7    4   26 o  261.489   2.1174  684.087   11.073  688.333   15.742  679.928   15.579  262.292   3.0008  260.686   2.9881 1.605804 4.234787 
1 1 1    7    4   27 o  313.413   2.4825  982.914   15.560  991.415   22.180  974.677   21.834  314.746   3.5235  312.080   3.4981 2.666504 4.965082 
1 1 1    7    4   28 o  132.653   1.5101  175.993   4.0060  180.127   5.7021  171.965   5.6292  134.191   2.1246  131.115   2.1466 3.075836 3.020293 
1 1 1    7    4   29 o  172.052   1.6178  295.959   5.5641  290.918   7.7256  301.392   8.0204  170.531   2.2652  173.573   2.3104 -3.041367 3.235552 
1 1 1    7    4   30 o  385.095   3.0078  1485.09   23.165  1479.55   32.608  1490.74   32.914  384.371   4.2418  385.819   4.2655 -1.447388 6.015579 
1 1 1    7    4   31 o   51.121   2.6497   26.148   2.6722   20.692   3.6731   32.284   3.8948   45.455   4.0404   56.788   3.4293 -11.33367 5.299475 
1 1 1    7    4   32 o  212.008   1.8099  449.786   7.6745  451.425   10.858  448.149   10.849  212.394   2.5560  211.622   2.5633 0.7725220 3.619899 
1 1 1    7    4   33 f  212.232   1.8039  450.742   7.6568  454.984   10.880  446.581   10.778  213.221   2.5513  211.243   2.5510 1.978165 3.607861 
1 1 1    7    4   34 o  197.467   1.7208  390.121   6.7953  396.524   9.7021  383.955   9.5206  199.057   2.4370  195.877   2.4303 3.179840 3.441681 
1 1 1    7    4   35 o  244.074   2.0037  596.288   9.7806  594.586   13.751  598.031   13.915  243.723   2.8209  244.425   2.8464 -0.7028351 4.007452 
1 1 1    7    4   36 o  225.933   1.8832  510.888   8.5090  507.882   11.962  513.967   12.106  225.261   2.6552  226.605   2.6712 -1.344070 3.766367 
1 1 1    7    4   37 o   30.012   4.2983   9.3511   2.5298   6.7520   3.5660   11.984   3.5894   25.470   6.8503   34.554   5.1939 -9.084358 8.596660 
1 1 1    7    4   38 o  177.124   1.6041  313.865   5.6804  310.317   7.9096  317.643   8.1631  176.092   2.2459  178.156   2.2910 -2.063675 3.208212 
1 1 1    7    4   39 o  184.875   1.6419  341.996   6.0702  347.468   8.6674  336.728   8.5042  186.326   2.3259  183.424   2.3182 2.901596 3.283843 
1 1 1    7    4   40 o  127.234   1.4441  161.966   3.6742  163.675   5.2482  160.324   5.1455  127.891   2.0518  126.576   2.0326 1.315102 2.888109 
1 1 1    7    4   41 o  151.988   1.5024  231.166   4.5668  232.781   6.4873  229.579   6.4300  152.514   2.1268  151.462   2.1227 1.052551 3.004820 
1 1 1    7    4   42 o  134.630   1.4618  181.339   3.9355  184.411   5.6236  178.389   5.5094  135.748   2.0713  133.513   2.0632 2.234558 2.923592 
1 1 1    7    4   43 o   51.276   2.3590   26.359   2.4154   26.583   3.3322   26.111   3.5063   51.508   3.2346   51.043   3.4347 0.4654121 4.718042 
1 1 1    7    4   44 o  131.980   1.4373  174.320   3.7934  173.600   5.3220  175.062   5.4084  131.703   2.0205  132.255   2.0447 -0.5520477 2.874541 
1 1 1    7    4   45 o  125.303   1.4302  157.127   3.5839  158.102   5.0999  156.175   5.0375  125.687   2.0288  124.920   2.0163 0.7675858 2.860319 
1 1 1    7    4   46 o   30.822   4.1398   10.108   2.4531   14.066   3.4530   6.0745   3.4857   37.424   4.6134   24.221   6.8751 13.20336 8.279505 
1 1 1    7    4   47 o  243.508   1.9846  593.990   9.6654  593.730   13.634  594.251   13.705  243.455   2.8000  243.560   2.8134 -0.1048126 3.969287 
1 1 1    7    4   48 o  142.287   1.4682  202.539   4.1768  207.101   6.0039  198.260   5.8145  143.838   2.0870  140.736   2.0657 3.102097 2.936494 
1 1 1    7    4   49 o  116.781   1.4293  136.467   3.3367  142.407   4.7606  130.732   4.6782  119.279   1.9956  114.282   2.0468 4.996902 2.858603 
1 1 1    7    4   50 o   84.922   1.6513   71.890   2.7962   80.203   4.0974   64.644   3.8255   89.498   2.2891   80.345   2.3807 9.152977 3.302684 
1 1 1    7    4   51 o  167.270   1.5640  280.085   5.2308  278.062   7.3057  282.213   7.4929  166.652   2.1919  167.888   2.2315 -1.235504 3.127957 
1 1 1    7    4   52 o  104.801   1.5045  109.948   3.1533  111.163   4.4849  108.760   4.4344  105.374   2.1281  104.229   2.1273 1.145004 3.008981 
1 1 1    7    4   53 o  160.711   1.5506  258.606   4.9837  260.895   7.0653  256.340   7.0310  161.419   2.1885  160.003   2.1971 1.416153 3.101116 
1 1 1    7    4   54 o  124.153   1.6788  153.427   4.0661  150.211   5.1799  158.589   6.5630  122.488   2.1145  125.818   2.6081 -3.330566 3.357588 
1 1 1    7    4   55 o  155.550   1.5336  242.145   4.7695  247.590   6.8536  237.031   6.6417  157.244   2.1793  153.857   2.1584 3.387543 3.067247 
1 1 1    7    4   56 o   58.491   2.1537   34.326   2.5179   34.746   3.5133   33.882   3.6103   58.863   2.9843   58.119   3.1060 0.7439690 4.307349 
1 1 1    7    4   57 o  190.134   1.6983  362.211   6.4580  361.571   9.1191  362.856   9.1468  189.966   2.4002  190.303   2.4032 -0.3368683 3.396534 
1 1 1    7    4   58 o   78.264   1.7714   61.389   2.7727   61.639   3.9272   61.141   3.9152   78.422   2.5039   78.105   2.5064 0.3175430 3.542796 
1 1 1    7    4   59 o  191.903   1.7161  369.094   6.5858  369.054   9.2545  369.134   9.3742  191.895   2.4113  191.911   2.4423 -0.1525879E-01 3.432140 
1 1 1    7    4   60 o  164.633   1.6037  271.324   5.2756  265.126   7.2769  278.190   7.6595  162.658   2.2369  166.608   2.2987 -3.949615 3.207391 
1 1 1    7    4   61 o   61.729   2.2447   38.205   2.7684   36.259   3.8176   40.364   4.0206   60.074   3.1774   63.384   3.1716 -3.310078 4.489410 
1 1 1    7    4   62 f  120.531   1.5443  145.652   3.7220  147.510   5.2324  143.749   5.2954  121.313   2.1566  119.749   2.2110 1.563217 3.088613 
1 1 1    7    4   63 o  116.621   1.5569  136.290   3.6295  134.777   5.0390  137.921   5.2322  115.952   2.1729  117.289   2.2305 -1.336983 3.113900 
1 1 1    7    4   64 o   25.975   4.1050   6.0039   2.6947  -1.4652   3.6940   14.499   3.9396   14.184   6.3403   37.766   5.2158 -23.58152 8.209991 
1 1 1    7    4   65 o   62.159   2.2983   38.905   2.8567   39.350   4.0186   38.450   4.0618   62.523   3.2137   61.795   3.2865 0.7284775 4.596602 
1 1 1    7    4   66 o   36.116   3.8882   13.293   2.8058   12.560   3.8810   14.096   4.0611   35.069   5.5334   37.162   5.4640 -2.093166 7.776477 
1 1 1    7    4   67 o   43.597   3.2013   19.370   2.7809   17.551   3.9461   21.164   3.9195   41.523   4.7518   45.671   4.2910 -4.148094 6.402503 
1 1 1    7    4   68 o   43.188   3.3959   19.059   2.9267   17.632   4.1399   20.485   4.1381   41.536   4.9835   44.839   4.6144 -3.303261 6.791748 
1 1 1    7    4   69 o   71.856   2.2508   52.158   3.2325   54.574   4.5901   49.781   4.5530   73.520   3.1217   70.191   3.2433 3.328979 4.501516 
1 1 1    7    4   70 o   74.147   2.4044   55.538   3.5516   54.218   4.7914   57.147   5.2913   73.206   3.2726   75.088   3.5234 -1.881813 4.808739 
1 1 1    7    4   71 o   92.276   1.9684   85.897   3.6151   85.832   4.8789   85.976   5.3833   92.277   2.6436   92.274   2.9170 0.2807617E-02 3.936700 
1 1 1    7    4   72 o   78.459   2.7311   61.418   3.5881   60.368   4.0676   65.100   7.6181   77.364   2.6288   79.553   4.7881 -2.189667 5.462264 
1 1 1    7    4   73 o   63.703   3.1978   42.034   3.4521   42.379   3.9605   40.942   7.0426   64.703   3.0605   62.704   5.6158 1.999531 6.395574 
1 1 1    7    4   74 o   31.906   5.6591   9.6343   3.3047   7.2452   3.8301   16.595   6.5377   25.635   7.1845   38.178   8.7457 -12.54294 11.31826 
1 1 1    7    4   75 o   61.930   3.0860   39.241   3.3233   39.042   3.8469   39.826   6.5982   62.043   3.1002   61.817   5.3369 0.2262993 6.172010 
1 1 1    7    4   76 o   29.925   5.7210   9.5105   3.1549   8.9143   3.6323   11.342   6.3660   28.497   6.5126   31.354   9.4078 -2.856562 11.44208 
1 1 1    7    4   77 o   44.218   4.2624   20.198   3.2441   19.841   3.7296   21.307   6.5754   43.982   4.2400   44.454   7.3957 -0.4727325 8.524880 
1 1 1    7    4   78 o   77.682   2.5543   59.931   3.4999   58.169   4.0568   65.059   6.9219   75.853   2.6741   79.511   4.3527 -3.657906 5.108528 
1 1 1    7    4   79 o   35.203   5.7032   13.755   3.4315   13.595   3.8806   14.330   7.3481   35.995   5.3904   34.410   10.052 1.585140 11.40648 
1 1 1    7    4   80 o   25.342   6.4657   6.6449   3.7145   7.0557   4.1201   4.8616   8.5852   25.173   7.5716   25.511   10.483 -0.3371334 12.93135 
1 1 1    7    4   81 o   58.959   5.9312   37.918   4.4682   37.490   4.7901   40.785   12.398   60.420   3.9640   57.498   11.180 2.922039 11.86239 
1 1 1    7    4   82 o   24.029   9.2135   5.5032   6.2220   5.5032   6.2220  ?   ?    24.029   9.2135  ?   ?       ?      ? 
1 1 1    7    4   83 o   28.960   11.056   9.3189   8.9275   9.3189   8.9275  ?   ?    28.960   11.056  ?   ?       ?      ? 
1 1 1    7    4   84 o   17.741   9.0327 -49.2999   16.829 -49.2999   16.829  ?   ?    17.741   9.0327  ?   ?       ?      ? 
1 1 1    7    4   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    4   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5    0 o  392.851   4.3041  1545.40   33.798  1553.95   48.054  1537.03   47.545  393.925   6.1027  391.776   6.0711 0.000000 0.000000 
1 1 1    7    5    1 o  102.240   1.4544  105.560   2.9346   97.288   4.4233  112.065   3.9221   98.625   2.2425  105.854   1.8526 -7.228516 2.908762 
1 1 1    7    5    2 o   64.437   1.7078   41.517   2.2005   40.922   3.0730   42.142   3.1524   63.964   2.4022   64.910   2.4283 -0.9464417 3.415676 
1 1 1    7    5    3 o  239.150   1.9087  571.808   9.1260  581.608   13.124  562.633   12.699  241.132   2.7213  237.167   2.6772 3.964951 3.817456 
1 1 1    7    5    4 o  208.009   1.6946  432.767   7.0496  431.638   9.9389  433.909   10.001  207.736   2.3922  208.282   2.4007 -0.5456085 3.389115 
1 1 1    7    5    5 o   54.352   1.9461   29.564   2.1120   31.772   3.0052   27.409   2.9688   56.359   2.6661   52.346   2.8358 4.013454 3.892278 
1 1 1    7    5    6 o  511.562   3.9417  2620.11   40.328  2611.88   56.845  2628.45   57.221  510.755   5.5648  512.370   5.5840 -1.615479 7.883417 
1 1 1    7    5    7 f  340.602   2.6467  1160.75   18.029  1158.47   25.454  1163.04   25.540  340.267   3.7403  340.937   3.7455 -0.6701355 5.293308 
1 1 1    7    5    8 o   80.723   1.6567   65.191   2.6310   65.257   3.4263   65.096   4.1073   80.774   2.1209   80.671   2.5457 0.1030655 3.313410 
1 1 1    7    5    9 o  273.885   2.1593  750.421   11.828  751.950   16.756  748.903   16.699  274.163   3.0559  273.608   3.0517 0.5558472 4.318670 
1 1 1    7    5   10 o  339.236   2.6400  1151.47   17.912  1156.00   25.417  1147.00   25.245  339.899   3.7389  338.573   3.7282 1.325745 5.280058 
1 1 1    7    5   11 o  282.427   2.2234  797.968   12.559  795.032   17.690  800.951   17.832  281.904   3.1376  282.951   3.1511 -1.046936 4.446825 
1 1 1    7    5   12 o  198.335   1.6573  393.458   6.5742  394.326   9.3088  392.595   9.2858  198.553   2.3442  198.117   2.3435 0.4361572 3.314699 
1 1 1    7    5   13 o  432.633   3.3459  1873.48   28.951  1877.93   41.013  1869.06   40.873  433.144   4.7343  432.121   4.7293 1.022888 6.691771 
1 1 1    7    5   14 o  384.622   2.9823  1480.43   22.941  1484.87   32.532  1476.05   32.356  385.194   4.2228  384.049   4.2124 1.144836 5.964630 
1 1 1    7    5   15 o   87.373   1.5094   76.361   2.6374   77.422   3.7282   75.298   3.7316   87.981   2.1187   86.766   2.1504 1.215462 3.018809 
1 1 1    7    5   16 o  359.214   2.7940  1291.11   20.071  1282.02   28.188  1300.46   28.587  357.931   3.9376  360.496   3.9649 -2.564056 5.587978 
1 1 1    7    5   17 o  181.993   1.5790  331.289   5.7468  331.279   8.0818  331.299   8.1734  181.990   2.2204  181.995   2.2455 -0.4898071E-02 3.157924 
1 1 1    7    5   18 o  255.605   2.0469  653.494   10.462  647.494   14.649  659.741   14.947  254.409   2.8791  256.802   2.9103 -2.393539 4.093758 
1 1 1    7    5   19 f  148.441   1.4500  220.382   4.3046  219.212   6.0524  221.581   6.1235  148.042   2.0442  148.840   2.0571 -0.7975464 2.900037 
1 1 1    7    5   20 o  292.327   2.3127  855.023   13.521  857.317   19.168  852.752   19.076  292.717   3.2741  291.937   3.2671 0.7799683 4.625309 
1 1 1    7    5   21 o  444.690   3.4453  1979.96   30.641  1971.17   43.123  1988.92   43.546  443.695   4.8595  445.685   4.8853 -1.989868 6.890633 
1 1 1    7    5   22 o   68.218   2.1240   46.647   2.8894   47.873   3.9692   45.265   4.2141   69.174   2.8690   67.261   3.1327 1.913208 4.247922 
1 1 1    7    5   23 o  268.208   2.1600  719.003   11.579  738.809   16.761  700.923   16.014  271.736   3.0841  264.680   3.0251 7.056274 4.320047 
1 1 1    7    5   24 o  193.418   1.8684  371.102   7.0560  360.262   8.9860  388.534   11.395  189.773   2.3675  197.063   2.8912 -7.289505 3.736887 
1 1 1    7    5   25 o  347.266   2.7241  1207.07   18.920  1212.53   26.830  1201.67   26.684  348.047   3.8544  346.484   3.8507 1.562836 5.448290 
1 1 1    7    5   26 o  126.465   1.7067  155.691   4.1868  143.602   5.2292  177.281   6.9882  119.814   2.1822  133.115   2.6249 -13.30080 3.413497 
1 1 1    7    5   27 o  426.232   3.3131  1819.54   28.241  1835.71   40.269  1803.88   39.616  428.094   4.7033  424.371   4.6676 3.723022 6.626284 
1 1 1    7    5   28 o  271.030   2.1816  735.056   11.824  729.082   16.566  741.261   16.883  269.909   3.0688  272.151   3.1017 -2.242706 4.363282 
1 1 1    7    5   29 o  219.873   1.8472  483.685   8.1219  479.412   11.381  488.119   11.594  218.885   2.5997  220.862   2.6248 -1.977341 3.694347 
1 1 1    7    5   30 o   79.662   1.7984   63.503   2.8653   62.948   4.0377   64.066   4.0667   79.312   2.5454   80.013   2.5413 -0.7013931 3.596859 
1 1 1    7    5   31 o  261.276   2.1110  683.367   11.031  682.000   15.536  684.758   15.664  261.013   2.9760  261.539   2.9947 -0.5255737 4.221940 
1 1 1    7    5   32 o  221.902   1.8559  492.823   8.2364  494.707   11.647  490.937   11.649  222.327   2.6193  221.477   2.6299 0.8495178 3.711741 
1 1 1    7    5   33 o   33.914   3.7931   11.729   2.5095   12.829   3.5554   10.637   3.5425   35.764   4.9707   32.064   5.7308 3.699539 7.586153 
1 1 1    7    5   34 o  142.156   1.4684  202.220   4.1743  204.042   5.8700  200.355   5.9374  142.805   2.0552  141.507   2.0979 1.297806 2.936867 
1 1 1    7    5   35 o   99.672   1.5153   99.353   3.0196  102.972   4.3229   95.904   4.2196  101.443   2.1307   97.900   2.1551 3.543976 3.030567 
1 1 1    7    5   36 o  177.744   1.5875  316.150   5.6426  315.393   7.9098  316.935   8.0517  177.528   2.2278  177.960   2.2622 -0.4316254 3.174999 
1 1 1    7    5   37 o  135.190   1.4469  182.868   3.9117  186.390   5.5576  179.410   5.5067  136.481   2.0360  133.900   2.0563 2.580750 2.893725 
1 1 1    7    5   38 o   33.770   3.5681   11.450   2.4094   11.375   3.3676   11.528   3.4486   33.658   5.0027   33.882   5.0890 -0.2239799 7.136166 
1 1 1    7    5   39 o  149.031   1.4733  222.264   4.3913  224.224   6.2117  220.306   6.2087  149.688   2.0749  148.373   2.0923 1.314423 2.946639 
1 1 1    7    5   40 o  149.945   1.4744  225.005   4.4214  226.987   6.2547  223.026   6.2508  150.605   2.0765  149.285   2.0936 1.320862 2.948738 
1 1 1    7    5   41 o  174.388   1.8263  304.510   6.3642  305.273   8.8247  303.683   9.1870  174.620   2.5268  174.156   2.6376 0.4644928 3.652620 
1 1 1    7    5   42 f   61.337   2.0083   37.671   2.4633   38.368   3.5208   37.002   3.4477   61.892   2.8443   60.782   2.8361 1.110886 4.016675 
1 1 1    7    5   43 o   52.401   2.2594   27.564   2.3637   28.984   3.3089   26.085   3.3776   53.786   3.0760   51.017   3.3103 2.768883 4.518812 
1 1 1    7    5   44 o  280.713   2.2351  789.385   12.547  799.064   17.933  780.105   17.560  282.396   3.1752  279.031   3.1466 3.365265 4.470277 
1 1 1    7    5   45 o  166.280   1.5236  276.464   5.0637  284.887   7.3237  268.750   7.0090  168.703   2.1706  163.857   2.1387 4.845322 3.047252 
1 1 1    7    5   46 o  191.237   1.6545  366.155   6.3279  364.448   8.9041  367.898   8.9946  190.787   2.3335  191.686   2.3462 -0.8994904 3.309049 
1 1 1    7    5   47 o  145.698   1.4663  212.490   4.2726  212.838   6.0228  212.137   6.0621  145.818   2.0652  145.577   2.0821 0.2414093 2.932595 
1 1 1    7    5   48 o  226.171   1.8732  512.233   8.4707  506.656   11.805  518.152   12.162  224.906   2.6244  227.437   2.6737 -2.530197 3.746462 
1 1 1    7    5   49 o  171.648   1.5728  294.869   5.3969  291.049   7.5027  298.966   7.7691  170.499   2.2002  172.797   2.2480 -2.298676 3.145581 
1 1 1    7    5   50 o   39.143   3.0972   15.384   2.4207   16.644   3.4732   14.194   3.3756   40.705   4.2663   37.581   4.4912 3.124626 6.194494 
1 1 1    7    5   51 o   63.042   1.9948   39.855   2.5124   41.966   3.5507   37.740   3.5553   64.718   2.7432   61.366   2.8968 3.351860 3.989558 
1 1 1    7    5   52 o   89.622   1.7674   78.823   3.0863   87.505   5.0679   73.705   3.8911   93.452   2.7115   85.792   2.2678 7.659554 3.534806 
1 1 1    7    5   53 o  151.110   1.5082  228.601   4.5574  227.463   6.3900  229.779   6.5018  150.728   2.1197  151.491   2.1459 -0.7633514 3.016326 
1 1 1    7    5   54 o   55.066   2.3074   30.318   2.5365   32.910   3.7019   28.023   3.4825   57.280   3.2314   52.853   3.2945 4.426815 4.614783 
1 1 1    7    5   55 o   91.412   1.6265   83.673   2.9728   86.350   4.2467   81.101   4.1630   92.846   2.2870   89.978   2.3134 2.867813 3.252963 
1 1 1    7    5   56 o   94.734   1.5966   89.922   3.0239   90.717   4.2291   89.091   4.3255   95.165   2.2220   94.304   2.2934 0.8618469 3.193229 
1 1 1    7    5   57 o  101.932   1.5749  104.094   3.2100  101.273   4.5289  106.942   4.5503  100.542   2.2522  103.322   2.2020 -2.779594 3.149820 
1 1 1    7    5   58 o   74.780   1.8599   56.136   2.7777   59.239   3.9133   52.986   3.9434   76.871   2.5454   72.688   2.7125 4.182899 3.719765 
1 1 1    7    5   59 o   26.992   4.6431   7.6825   2.4997   6.2660   3.4717   9.2074   3.6021   24.437   6.8372   29.547   6.2839 -5.109695 9.286239 
1 1 1    7    5   60 o   74.305   1.8705   55.434   2.7759   56.242   3.8429   54.553   4.0142   74.879   2.5661   73.731   2.7222 1.147392 3.740979 
1 1 1    7    5   61 o   36.738   3.6418   13.673   2.6705   12.550   3.7330   14.849   3.8219   35.179   5.3058   38.297   4.9899 -3.118256 7.283535 
1 1 1    7    5   62 o   27.250   4.8290   7.9184   2.7111   10.710   3.8216   5.0900   3.8466   31.892   6.2132   22.608   7.3940 9.284121 9.657949 
1 1 1    7    5   63 f   55.816   2.5012   31.594   2.7738   34.045   3.8160   28.849   4.0390   58.155   3.2809   53.477   3.7763 4.678074 5.002486 
1 1 1    7    5   64 o   92.868   1.7067   86.630   3.1666   91.113   4.4760   82.138   4.4805   95.285   2.3487   90.452   2.4767 4.832565 3.413327 
1 1 1    7    5   65 o  120.804   1.5960  146.430   3.8556  144.787   5.4027  148.136   5.5039  120.115   2.2490  121.494   2.2651 -1.378372 3.191957 
1 1 1    7    5   66 o   17.306   5.1116   0.8234   2.9496   0.5699   4.0510   1.1094   4.3029   16.797   7.0725   17.815   7.3821 -1.017599 10.22325 
1 1 1    7    5   67 o   62.862   2.5816   40.121   3.2319   41.916   4.4376   38.094   4.7164   64.404   3.4451   61.320   3.8457 3.084229 5.163162 
1 1 1    7    5   68 o   38.944   3.7456   15.504   2.9095   14.333   3.9482   16.894   4.3040   37.347   5.2859   40.542   5.3081 -3.194908 7.491120 
1 1 1    7    5   69 o  114.962   2.0942  133.259   4.0051  133.124   4.5435  133.729   8.4816  115.135   1.9731  114.789   3.6944 0.3462296 4.188333 
1 1 1    7    5   70 o   83.220   2.5415   67.901   3.5187   66.065   3.9683   74.651   7.6103   81.003   2.4495   85.436   4.4538 -4.433556 5.082929 
1 1 1    7    5   71 o   84.786   2.5221   73.158   3.6091   73.281   4.1234   72.755   7.4623   85.295   2.4171   84.276   4.4273 1.019157 5.044130 
1 1 1    7    5   72 o   76.568   2.6888   61.277   3.5536   62.918   4.1308   56.604   6.9701   78.967   2.6155   74.169   4.6988 4.798126 5.377694 
1 1 1    7    5   73 f   51.331   3.7292   26.596   3.2980   25.901   3.7825   28.799   6.7353   50.423   3.7508   52.239   6.4466 -1.816891 7.458311 
1 1 1    7    5   74 o   44.558   4.6095   22.811   3.2886   24.292   3.8099   18.481   6.5135   48.741   3.9083   40.375   8.3496 8.365841 9.219043 
1 1 1    7    5   75 o   31.456   5.5095   11.364   3.2161   11.995   3.7131   9.4692   6.4346   33.916   5.4740   28.995   9.5632 4.920893 11.01902 
1 1 1    7    5   76 o   16.203   5.2222  -1.6804   3.2152  -1.6152   3.6924  -1.8848   6.5394   13.818   6.2504   18.588   8.3677 -4.769711 10.44447 
1 1 1    7    5   77 o   22.975   6.0034   5.0620   3.3498   5.2876   3.8562   4.3683   6.7622   22.336   7.4032   23.614   9.4528 -1.277830 12.00679 
1 1 1    7    5   78 o   75.671   2.8098   59.015   3.6574   59.263   4.2206   58.267   7.3286   76.496   2.7587   74.846   4.8958 1.650597 5.619543 
1 1 1    7    5   79 o   74.433   3.1287   56.849   3.9345   56.594   4.4944   57.687   8.1397   74.687   3.0088   74.178   5.4866 0.5094757 6.257440 
1 1 1    7    5   80 o   34.334   6.4150   8.1749   4.0902   3.6441   4.5369   27.844   9.4526   20.517   7.8674   48.151   10.135 -27.63366 12.82994 
1 1 1    7    5   81 o   22.343   7.1800  -1.1074   4.5474  -2.1474   4.8517   6.4121   13.046   15.549   7.0773   29.137   12.495 -13.58801 14.36009 
1 1 1    7    5   82 o   27.203   9.1255   8.4922   5.8591   8.4922   5.8591  ?   ?    27.203   9.1255  ?   ?       ?      ? 
1 1 1    7    5   83 o   35.824   11.194   16.520   8.8905   16.520   8.8905  ?   ?    35.824   11.194  ?   ?       ?      ? 
1 1 1    7    5   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    5   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    6    0 o  249.511   2.8113  623.090   14.018  630.062   20.077  616.457   19.582  250.872   4.0037  248.150   3.9478 0.000000 0.000000 
1 1 1    7    6    1 o   98.792   1.3855   97.610   2.7373   97.275   3.8430   97.956   3.9000   98.620   1.9484   98.965   1.9704 -0.3443527 2.771021 
1 1 1    7    6    2 o  335.034   2.6096  1123.12   17.486  1122.22   24.713  1124.03   24.745  334.899   3.6897  335.169   3.6914 -0.2703552 5.219219 
1 1 1    7    6    3 o  283.192   2.2269  802.287   12.613  806.033   17.913  798.604   17.762  283.847   3.1554  282.537   3.1433 1.310608 4.453864 
1 1 1    7    6    4 o  347.566   2.7024  1208.53   18.782  1195.85   26.287  1221.76   26.847  345.705   3.8019  349.427   3.8416 -3.721954 5.404825 
1 1 1    7    6    5 o  211.173   1.7282  446.018   7.2985  443.140   10.256  448.971   10.389  210.482   2.4362  211.863   2.4519 -1.380096 3.456400 
1 1 1    7    6    6 o  119.200   1.3579  142.104   3.2369  142.423   4.6191  141.795   4.5372  119.332   1.9354  119.069   1.9053 0.2630234 2.715873 
1 1 1    7    6    7 o  222.370   1.8052  494.614   8.0285  496.143   11.378  493.098   11.330  222.712   2.5544  222.027   2.5515 0.6843872 3.610464 
1 1 1    7    6    8 o   50.423   2.2729   25.501   2.2859   27.291   3.2041   23.646   3.2622   52.231   3.0672   48.615   3.3551 3.615719 4.545823 
1 1 1    7    6    9 o  464.267   3.5861  2157.84   33.298  2158.44   47.108  2157.25   47.073  464.331   5.0726  464.204   5.0703 0.1271667 7.172146 
1 1 1    7    6   10 o  430.912   3.3327  1858.60   28.721  1849.99   40.425  1867.38   40.812  429.904   4.7017  431.919   4.7245 -2.014587 6.665342 
1 1 1    7    6   11 o  304.824   2.3948  929.614   14.599  934.674   20.765  924.667   20.530  305.644   3.3970  304.005   3.3766 1.639465 4.789690 
1 1 1    7    6   12 o  325.535   2.5487  1060.35   16.594  1056.86   23.376  1063.90   23.559  324.996   3.5964  326.074   3.6125 -1.078644 5.097451 
1 1 1    7    6   13 o  275.864   2.1871  761.365   12.067  761.434   17.052  761.296   17.078  275.877   3.0905  275.852   3.0956 0.2511597E-01 4.374220 
1 1 1    7    6   14 o  106.964   1.4395  114.416   3.0791  112.247   4.3235  116.649   4.3861  105.936   2.0406  107.993   2.0307 -2.057365 2.878904 
1 1 1    7    6   15 o  251.871   2.0231  634.664   10.191  635.367   14.404  633.959   14.420  252.011   2.8579  251.731   2.8643 0.2797394 4.046161 
1 1 1    7    6   16 o  230.892   1.8836  533.228   8.6973  538.917   12.413  527.742   12.189  232.101   2.6741  229.683   2.6535 2.418121 3.767243 
1 1 1    7    6   17 o  166.909   1.9021  284.004   6.0650  298.117   7.6386  259.930   9.9765  172.637   2.2123  161.181   3.0948 11.45636 3.804247 
1 1 1    7    6   18 o  244.837   1.9848  599.679   9.7187  603.523   13.818  595.916   13.671  245.613   2.8130  244.060   2.8008 1.552292 3.969600 
1 1 1    7    6   19 o   45.123   2.8228   20.451   2.5362   22.542   3.5730   18.326   3.6006   47.459   3.7642   42.787   4.2075 4.672291 5.645586 
1 1 1    7    6   20 o   84.918   1.6796   72.167   2.8504   71.244   4.0979   73.033   3.9674   84.391   2.4279   85.445   2.3216 -1.053825 3.359250 
1 1 1    7    6   21 o  163.478   1.5407  267.258   5.0368  262.995   7.0513  271.700   7.1972  162.147   2.1744  164.808   2.1835 -2.661316 3.081484 
1 1 1    7    6   22 o  371.677   2.9014  1382.94   21.567  1376.96   30.349  1389.04   30.654  370.866   4.0916  372.487   4.1148 -1.620728 5.802861 
1 1 1    7    6   23 o  338.472   2.6590  1146.77   18.000  1151.67   25.531  1141.93   25.380  339.190   3.7636  337.754   3.7571 1.436768 5.317942 
1 1 1    7    6   24 o   65.296   2.1103   42.667   2.7541   40.653   3.8740   44.725   3.9161   63.737   3.0390   66.855   2.9288 -3.117619 4.220599 
1 1 1    7    6   25 o  168.010   1.5815  282.349   5.3134  280.078   7.4352  284.719   7.5958  167.320   2.2219  168.700   2.2513 -1.379425 3.163063 
1 1 1    7    6   26 o  118.293   1.4939  139.882   3.5325  136.670   4.9010  143.353   5.0963  116.882   2.0966  119.704   2.1287 -2.822800 2.987784 
1 1 1    7    6   27 o  269.529   2.1646  727.094   11.667  721.196   16.352  733.210   16.652  268.417   3.0460  270.641   3.0765 -2.223755 4.329281 
1 1 1    7    6   28 o  283.585   2.2624  805.179   12.832  806.667   18.154  803.694   18.139  283.847   3.1979  283.323   3.2011 0.5240479 4.524773 
1 1 1    7    6   29 o   87.833   1.7228   77.216   3.0120   77.054   4.4811   77.349   4.0680   87.746   2.5534   87.920   2.3135 -0.1739731 3.445616 
1 1 1    7    6   30 o  163.381   1.5413  267.078   5.0364  269.354   7.1457  264.832   7.0997  164.072   2.1776  162.689   2.1820 1.383179 3.082676 
1 1 1    7    6   31 o   81.192   1.6758   65.966   2.7212   66.611   3.8574   65.327   3.8392   81.587   2.3640   80.797   2.3759 0.7902145 3.351598 
1 1 1    7    6   32 o   27.134   4.5280   7.6951   2.4393   5.9918   3.4140   9.4714   3.4864   24.084   6.7938   30.185   5.9880 -6.101011 9.056025 
1 1 1    7    6   33 o  104.695   1.4764  109.588   3.0898  104.742   4.3071  114.726   4.4351  102.312   2.1049  107.078   2.0710 -4.766006 2.952883 
1 1 1    7    6   34 o   46.967   2.6232   22.071   2.4534   19.362   3.3961   25.028   3.5481   43.953   3.8634   49.980   3.5495 -6.027401 5.246363 
1 1 1    7    6   35 o  115.415   1.4325  133.303   3.3062  135.641   4.6759  130.966   4.6756  116.428   2.0081  114.403   2.0435 2.025208 2.864984 
1 1 1    7    6   36 o  205.419   1.9986  422.421   8.2100  428.148   11.732  416.926   11.493  206.781   2.8369  204.055   2.8161 2.726105 3.997291 
1 1 1    7    6   37 f  207.210   1.7385  429.771   7.2044  433.346   10.230  426.253   10.147  208.065   2.4584  206.355   2.4587 1.709686 3.476933 
1 1 1    7    6   38 o  156.936   1.4754  246.460   4.6305  245.369   6.5016  247.583   6.5964  156.585   2.0761  157.288   2.0969 -0.7037048 2.950774 
1 1 1    7    6   39 o  109.960   1.4125  120.999   3.1064  121.609   4.3965  120.390   4.3896  110.237   1.9941  109.682   2.0011 0.5545578 2.825017 
1 1 1    7    6   40 o  170.165   1.5369  289.782   5.2302  293.829   7.4563  285.862   7.3384  171.335   2.1759  168.996   2.1712 2.338364 3.073877 
1 1 1    7    6   41 o  101.523   1.4547  103.154   2.9535  102.808   4.1478  103.510   4.2066  101.351   2.0463  101.696   2.0682 -0.3446350 2.909407 
1 1 1    7    6   42 o  205.775   1.7260  423.913   7.1033  427.405   10.083  420.472   10.008  206.616   2.4401  204.934   2.4418 1.682831 3.452033 
1 1 1    7    6   43 o  153.920   1.4779  236.994   4.5483  242.919   6.5295  231.410   6.3393  155.787   2.0956  152.053   2.0846 3.734406 2.955855 
1 1 1    7    6   44 o  186.297   1.6198  347.481   6.0351  347.667   8.5014  347.292   8.5690  186.349   2.2810  186.246   2.3004 0.1023560 3.239624 
1 1 1    7    6   45 o   66.547   1.8521   44.396   2.4618   41.824   3.4849   46.959   3.4782   64.617   2.6965   68.476   2.5398 -3.858727 3.704281 
1 1 1    7    6   46 o   76.522   1.6679   58.622   2.5490   62.954   3.6426   54.465   3.5682   79.295   2.2969   73.750   2.4191 5.544533 3.335837 
1 1 1    7    6   47 o   84.203   2.0030   70.967   3.3553   70.315   4.5085   71.776   5.0234   83.779   2.6907   84.628   2.9679 -0.8495712 4.006047 
1 1 1    7    6   48 o  173.365   1.5682  300.913   5.4373  303.191   7.7095  298.659   7.6696  174.018   2.2151  172.712   2.2203 1.306091 3.136368 
1 1 1    7    6   49 o   53.506   2.3422   28.708   2.5057   28.712   3.5015   28.704   3.5873   53.511   3.2718   53.501   3.3526 0.1066208E-01 4.684450 
1 1 1    7    6   50 o   50.457   2.4374   25.574   2.4555   23.949   3.4826   27.181   3.4626   48.855   3.5643   52.059   3.3256 -3.204159 4.874845 
1 1 1    7    6   51 o  118.073   1.4674  139.570   3.4649  141.974   4.9129  137.191   4.8874  119.085   2.0628  117.060   2.0876 2.024925 2.934791 
1 1 1    7    6   52 o   57.505   2.2185   33.175   2.5500   31.894   3.6105   34.449   3.6019   56.394   3.2011   58.616   3.0724 -2.222347 4.437001 
1 1 1    7    6   53 o   50.865   2.4844   25.907   2.5128   29.976   3.6535   22.254   3.4615   54.655   3.3423   47.075   3.6766 7.579601 4.968762 
1 1 1    7    6   54 o  131.161   1.4860  172.087   3.8948  167.745   5.3753  176.886   5.6512  129.423   2.0766  132.898   2.1261 -3.475113 2.972011 
1 1 1    7    6   55 o  106.834   1.5418  114.324   3.2942  113.708   4.6540  114.942   4.6635  106.545   2.1841  107.122   2.1767 -0.5770493 3.083553 
1 1 1    7    6   56 o  101.987   1.5746  104.107   3.2099   99.507   4.4685  109.012   4.6141   99.660   2.2419  104.314   2.2117 -4.653641 3.149181 
1 1 1    7    6   57 o  187.739   1.6935  353.177   6.3581  359.169   9.0813  347.416   8.9046  189.300   2.3987  186.178   2.3914 3.121704 3.387093 
1 1 1    7    6   58 o   73.537   1.8965   54.217   2.7879   56.713   3.9917   51.840   3.8954   75.191   2.6543   71.884   2.7095 3.307495 3.793020 
1 1 1    7    6   59 o   40.053   3.2970   16.294   2.6109   13.356   3.6591   19.341   3.7265   36.321   5.0372   43.786   4.2554 -7.464573 6.594065 
1 1 1    7    6   60 o   18.059   4.8242   1.6281   2.6329   4.6947   3.6739  -1.6101   3.7752   21.848   7.2261   14.270   6.3933 7.577625 9.648356 
1 1 1    7    6   61 f   48.041   2.8040   23.343   2.6861   24.463   3.7198   22.124   3.8828   49.267   3.7751   46.815   4.1469 2.451702 5.607917 
1 1 1    7    6   62 o   60.255   2.3657   36.561   2.8506   36.361   3.9960   36.768   4.0676   60.090   3.3250   60.420   3.3661 -0.3298111 4.731439 
1 1 1    7    6   63 o   66.118   2.2710   43.982   2.9998   43.474   4.1356   44.547   4.3578   65.724   3.1462   66.512   3.2759 -0.7883301 4.542022 
1 1 1    7    6   64 o   23.859   5.1478   5.7006   2.7400   3.8342   3.6770   8.0309   4.1087   20.388   7.2053   27.331   7.3541 -6.942875 10.29559 
1 1 1    7    6   65 o   20.488   5.1776   3.7052   2.7789   5.3529   3.7706   1.7462   4.1113   22.796   7.3125   18.179   7.3319 4.616983 10.35511 
1 1 1    7    6   66 o   36.530   4.6883   13.527   2.8504   13.000   3.2459   15.304   5.9587   35.722   4.5432   37.337   8.2024 -1.615040 9.376548 
1 1 1    7    6   67 o  113.476   2.0427  130.594   3.9500  131.276   4.5342  128.448   8.0446  114.347   1.9826  112.606   3.5720 1.741531 4.085376 
1 1 1    7    6   68 o   21.267   5.8858   3.1794   3.1530   2.8679   3.5800   4.2569   6.6574   18.686   7.0394   23.849   9.4349 -5.163055 11.77154 
1 1 1    7    6   69 o   74.872   2.5889   55.435   3.3320   54.053   3.8139   59.894   6.8481   73.234   2.6039   76.510   4.4753 -3.275909 5.177701 
1 1 1    7    6   70 o   33.897   5.5013   12.070   3.2597   11.346   3.7519   14.298   6.5833   32.493   5.9988   35.300   9.2234 -2.806969 11.00263 
1 1 1    7    6   71 o  103.035   2.1630  106.890   3.8929  106.291   4.5118  108.634   7.7014  102.775   2.1950  103.295   3.7279 -0.5200119 4.326079 
1 1 1    7    6   72 o   74.787   2.6818   56.142   3.5573   55.136   4.1471   58.945   6.9206   73.860   2.8074   75.713   4.5703 -1.852173 5.363671 
1 1 1    7    6   73 o   69.168   2.7257   46.818   3.4248   44.126   4.0194   53.951   6.5428   65.975   3.0462   72.362   4.5209 -6.387093 5.451363 
1 1 1    7    6   74 o   75.811   2.5400   56.347   3.4501   53.786   4.0217   63.484   6.7139   72.949   2.7565   78.672   4.2670 -5.723732 5.079955 
1 1 1    7    6   75 o   41.028   4.7920   18.861   3.3174   19.679   3.8950   16.698   6.3308   43.746   4.4519   38.311   8.4874 5.435421 9.584071 
1 1 1    7    6   76 o   91.145   2.3536   84.421   3.8384   84.346   4.5168   84.617   7.2824   91.413   2.4705   90.876   4.0068 0.5370636 4.707199 
1 1 1    7    6   77 o   41.302   4.6760   16.674   3.5500   14.405   4.1578   22.777   6.8196   36.981   5.6216   45.623   7.4739 -8.642460 9.352065 
1 1 1    7    6   78 o   84.799   2.8428   74.529   4.0986   75.265   4.7109   72.239   8.3133   86.243   2.7312   83.354   4.9867 2.888641 5.685663 
1 1 1    7    6   79 o   42.084   6.1343   22.175   4.2184   23.754   4.7834   16.650   8.9479   47.732   5.0106   36.435   11.199 11.29773 12.26850 
1 1 1    7    6   80 o   77.259   4.2073   56.531   5.0921   52.685   5.5886   75.338   12.358   71.641   3.9004   82.876   7.4559 -11.23455 8.414511 
1 1 1    7    6   81 o   36.086   8.4897   15.226   6.0317   15.226   6.0317  ?   ?    36.086   8.4897  ?   ?       ?      ? 
1 1 1    7    6   82 o   21.359   9.0060   2.4242   6.5839   2.4242   6.5839  ?   ?    21.359   9.0060  ?   ?       ?      ? 
1 1 1    7    6   83 o   41.904   10.975   23.571   9.3066   23.571   9.3066  ?   ?    41.904   10.975  ?   ?       ?      ? 
1 1 1    7    6   84 f   36.142   15.218   22.021   18.758   22.021   18.758  ?   ?    36.142   15.218  ?   ?       ?      ? 
1 1 1    7    6   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    7    0 o  174.827   2.1855  305.737   7.6251  310.740   11.129  301.310   10.469  176.171   3.1607  173.484   3.0192 0.000000 0.000000 
1 1 1    7    7    1 o  216.564   1.7892  469.151   7.7493  468.705   10.949  469.598   10.969  216.461   2.5291  216.667   2.5314 -0.2060089 3.578324 
1 1 1    7    7    2 f  122.907   1.4092  151.076   3.4636  152.132   4.9412  150.055   4.8564  123.329   2.0033  122.484   1.9825 0.8447800 2.818378 
1 1 1    7    7    3 o  202.632   1.7063  410.695   6.9146  413.003   9.8398  408.444   9.7188  203.194   2.4213  202.070   2.4048 1.124023 3.412579 
1 1 1    7    7    4 o  240.941   1.9490  580.748   9.3919  579.240   13.254  582.270   13.310  240.627   2.7542  241.255   2.7585 -0.6284027 3.898041 
1 1 1    7    7    5 o  212.683   1.9156  453.188   8.0733  447.442   12.238  457.616   10.742  211.482   2.8934  213.884   2.5113 -2.402374 3.831209 
1 1 1    7    7    6 o  388.664   3.0197  1511.87   23.471  1524.44   33.472  1499.71   32.921  390.252   4.2885  387.076   4.2525 3.175873 6.039449 
1 1 1    7    7    7 o  143.995   1.4468  207.129   4.1638  215.134   6.0203  199.788   5.7651  146.658   2.0525  141.331   2.0396 5.327209 2.893552 
1 1 1    7    7    8 o  302.055   2.3830  911.770   14.382  937.961   20.906  888.240   19.815  306.165   3.4141  297.945   3.3254 8.220551 4.765941 
1 1 1    7    7    9 o  372.750   2.9029  1390.02   21.633  1414.40   31.112  1367.21   30.100  375.909   4.1382  369.591   4.0720 6.318329 5.805713 
1 1 1    7    7   10 o  118.922   1.4305  141.406   3.4016  144.921   4.8606  138.033   4.7622  120.369   2.0191  117.474   2.0269 2.895348 2.860922 
1 1 1    7    7   11 o  136.137   1.4512  185.222   3.9491  190.187   5.6972  180.630   5.4790  137.892   2.0658  134.383   2.0386 3.508682 2.902317 
1 1 1    7    7   12 o  263.770   2.1115  695.307   11.129  714.080   16.154  678.349   15.354  267.153   3.0234  260.387   2.9484 6.766357 4.223000 
1 1 1    7    7   13 o  215.984   1.8029  466.661   7.7878  465.138   10.981  468.202   11.047  215.630   2.5462  216.339   2.5531 -0.7090149 3.605758 
1 1 1    7    7   14 o  311.403   2.4532  970.396   15.278  973.527   21.680  967.307   21.534  311.902   3.4755  310.904   3.4631 0.9972229 4.906314 
1 1 1    7    7   15 o  221.980   1.8481  492.715   8.2021  501.917   11.788  484.080   11.419  223.987   2.6315  219.972   2.5957 4.014725 3.696214 
1 1 1    7    7   16 o  123.553   1.4833  152.670   3.6649  150.051   5.1459  155.366   5.2208  122.478   2.1007  124.628   2.0946 -2.150269 2.966533 
1 1 1    7    7   17 o   66.207   2.8799   45.032   3.6155   40.056   5.9905   47.884   4.5344   63.242   4.7362   69.173   3.2776 -5.931332 5.759708 
1 1 1    7    7   18 o  458.819   3.5558  2108.08   32.619  2141.24   46.841  2076.86   45.452  462.314   5.0660  455.323   4.9911 6.991241 7.111648 
1 1 1    7    7   19 o  167.240   1.5648  279.746   5.2333  282.857   7.4720  276.750   7.3318  168.152   2.2218  166.328   2.2040 1.824448 3.129569 
1 1 1    7    7   20 o   88.222   1.6647   77.808   2.9356   74.304   4.0951   81.512   4.2105   86.180   2.3759   90.264   2.3323 -4.083626 3.329354 
1 1 1    7    7   21 o  128.965   1.6067  164.999   4.0828  174.282   6.4191  158.692   5.2909  131.982   2.4318  125.949   2.1004 6.033005 3.213335 
1 1 1    7    7   22 o  228.335   1.8896  521.730   8.6294  522.026   12.197  521.433   12.211  228.400   2.6700  228.270   2.6747 0.1301575 3.779252 
1 1 1    7    7   23 o   88.243   1.6805   77.932   2.9650   75.816   4.1949   80.045   4.1914   87.045   2.4096   89.441   2.3431 -2.396347 3.360986 
1 1 1    7    7   24 o  130.956   1.6056  172.938   4.1658  184.006   5.6372  159.620   6.1834  135.615   2.0784  126.297   2.4480 9.317940 3.211259 
1 1 1    7    7   25 o  203.908   1.7371  416.079   7.0842  418.377   10.043  413.804   9.9940  204.468   2.4560  203.347   2.4574 1.120590 3.474259 
1 1 1    7    7   26 o  139.301   1.4861  194.033   4.1390  200.581   5.9344  187.831   5.7757  141.589   2.0957  137.014   2.1077 4.574371 2.972241 
1 1 1    7    7   27 o  144.307   1.4738  208.215   4.2520  213.764   6.1130  203.016   5.9181  146.167   2.0911  142.446   2.0773 3.721542 2.947538 
1 1 1    7    7   28 o  122.660   1.5139  150.805   3.6966  153.434   5.0163  147.681   5.4684  123.836   2.0254  121.485   2.2506 2.351143 3.027804 
1 1 1    7    7   29 o  125.586   1.4423  157.807   3.6227  157.663   5.1167  157.951   5.1298  125.529   2.0381  125.644   2.0414 -0.1147766 2.884620 
1 1 1    7    7   30 o  161.898   1.5139  262.275   4.9016  261.602   6.8912  262.963   6.9735  161.689   2.1310  162.108   2.1509 -0.4190063 3.027779 
1 1 1    7    7   31 o   61.505   2.1148   38.042   2.5811   43.767   3.6664   32.417   3.6344   66.118   2.7726   56.892   3.1941 9.226105 4.229593 
1 1 1    7    7   32 o  130.883   1.4257  171.420   3.7318  172.433   5.2671  170.398   5.2882  131.272   2.0062  130.494   2.0262 0.7777863 2.851368 
1 1 1    7    7   33 o  289.419   2.2967  839.068   13.294  841.351   18.823  836.795   18.779  289.812   3.2474  289.026   3.2487 0.7861023 4.593482 
1 1 1    7    7   34 o  318.456   2.5074  1016.24   15.970  1020.57   22.650  1011.97   22.521  319.129   3.5487  317.783   3.5435 1.346191 5.014895 
1 1 1    7    7   35 o  236.370   1.9262  559.357   9.1055  564.559   12.964  554.293   12.792  237.454   2.7297  235.287   2.7184 2.167618 3.852429 
1 1 1    7    7   36 o  103.102   1.4697  106.398   3.0300  108.507   4.2791  104.277   4.2909  104.128   2.0548  102.076   2.1018 2.051529 2.939321 
1 1 1    7    7   37 o   79.887   1.6578   63.888   2.6485   64.810   3.7470   62.968   3.7441   80.463   2.3284   79.310   2.3604 1.152832 3.315530 
1 1 1    7    7   38 o   96.540   1.4770   93.280   2.8517   93.626   4.0467   92.938   4.0193   96.718   2.0920   96.362   2.0855 0.3558426 2.953988 
1 1 1    7    7   39 o   89.503   1.5314   80.173   2.7407   82.637   3.8985   77.765   3.8538   90.863   2.1452   88.142   2.1862 2.720703 3.062896 
1 1 1    7    7   40 o   63.743   1.9365   40.691   2.4623   44.710   3.5257   36.864   3.4403   66.820   2.6382   60.667   2.8354 6.152534 3.872945 
1 1 1    7    7   41 o  123.947   1.4000  153.697   3.4695  156.149   4.9801  151.385   4.8364  124.906   1.9935  122.988   1.9662 1.918755 2.800035 
1 1 1    7    7   42 o   53.133   2.3144   28.321   2.4576   29.300   3.4538   27.318   3.4977   54.066   3.1940   52.199   3.3504 1.866840 4.628884 
1 1 1    7    7   43 o   92.666   1.7882   82.515   3.1591   97.384   5.5319   75.319   3.8483   98.595   2.8054   86.738   2.2183 11.85695 3.576469 
1 1 1    7    7   44 o   49.455   2.4718   24.559   2.4417   23.619   3.4956   25.455   3.4122   48.525   3.6018   50.384   3.3862 -1.859020 4.943622 
1 1 1    7    7   45 o  183.952   1.6095  338.699   5.9204  346.444   8.4642  331.281   8.2841  186.010   2.2752  181.894   2.2772 4.116379 3.219034 
1 1 1    7    7   46 o  112.373   1.4438  126.359   3.2441  124.103   4.5294  128.735   4.6485  111.345   2.0340  113.402   2.0496 -2.057907 2.887525 
1 1 1    7    7   47 o   79.053   1.6997   62.472   2.6848   59.899   3.7014   65.329   3.9002   77.339   2.3930   80.767   2.4145 -3.428200 3.399411 
1 1 1    7    7   48 o   51.909   2.4083   27.046   2.4969   28.758   3.5402   25.352   3.5220   53.549   3.3056   50.268   3.5032 3.280300 4.816588 
1 1 1    7    7   49 o  124.197   1.5436  154.062   3.8013  157.311   5.7940  151.606   5.0368  125.335   2.3114  123.060   2.0465 2.274910 3.087184 
1 1 1    7    7   50 o  164.038   1.5309  269.389   5.0220  272.771   7.1605  266.116   7.0451  165.050   2.1692  163.025   2.1607 2.025177 3.061741 
1 1 1    7    7   51 f   77.485   1.7599   60.153   2.7273   59.859   3.8465   60.450   3.8677   77.295   2.4882   77.675   2.4896 -0.3803864 3.519874 
1 1 1    7    7   52 o  155.337   1.6323  240.760   5.0255  248.684   7.6932  234.862   6.6374  157.542   2.4416  153.133   2.1672 4.408676 3.264700 
1 1 1    7    7   53 o  116.986   1.4762  136.979   3.4522  134.592   4.7908  139.559   4.9790  115.928   2.0663  118.044   2.1090 -2.116096 2.952490 
1 1 1    7    7   54 o   23.728   4.7880   5.7320   2.5360   2.9050   3.6179   8.4626   3.5557   19.131   7.1023   28.325   6.4233 -9.193695 9.576096 
1 1 1    7    7   55 o   66.517   2.0089   44.433   2.6691   45.650   3.7163   43.136   3.8358   67.465   2.7543   65.568   2.9251 1.896172 4.017719 
1 1 1    7    7   56 o   46.168   2.7828   21.474   2.5660   20.165   3.6261   22.787   3.6316   44.748   4.0517   47.588   3.8157 -2.839794 5.565609 
1 1 1    7    7   57 o   98.988   1.5953   98.220   3.1581   99.336   4.4780   97.117   4.4546   99.547   2.2492   98.428   2.2629 1.119675 3.190532 
1 1 1    7    7   58 o   21.253   4.4414   2.1785   2.6983  -4.0341   3.6356   9.7985   4.0264   12.134   5.7162   30.372   6.7991 -18.23804 8.882710 
1 1 1    7    7   59 o   82.625   1.7878   68.278   2.9430   66.154   3.9663   70.879   4.3898   81.209   2.4420   84.041   2.6117 -2.831528 3.575539 
1 1 1    7    7   60 o  101.060   1.6022  102.625   3.1871  103.445   4.1631  101.463   4.9538  101.577   2.0492  100.542   2.4636 1.035446 3.204458 
1 1 1    7    7   61 o   37.662   3.4119   14.351   2.5650   13.206   3.5271   15.636   3.7370   36.065   4.8900   39.259   4.7594 -3.194622 6.823783 
1 1 1    7    7   62 o   67.079   2.3805   44.839   2.8066   44.292   3.2574   46.416   5.5291   66.415   2.4523   67.743   4.0810 -1.328171 4.761100 
1 1 1    7    7   63 o  169.764   1.8884  289.029   5.5555  288.246   6.4144  291.378   11.114  169.541   1.8917  169.988   3.2689 -0.4477081 3.776828 
1 1 1    7    7   64 o   23.908   5.6453   4.6557   2.8155   3.3539   3.2195   8.8880   5.8052   19.057   6.7415   28.758   9.0570 -9.700727 11.29057 
1 1 1    7    7   65 o   50.552   3.3511   23.751   2.9415   21.627   3.3423   31.047   6.1948   46.215   3.6160   54.888   5.6431 -8.672276 6.702261 
1 1 1    7    7   66 o   52.302   3.6670   30.157   3.1803   32.103   3.6763   24.368   6.3403   56.340   3.2626   48.264   6.5684 8.075851 7.334048 
1 1 1    7    7   67 o   68.371   2.8387   47.299   3.4168   46.970   3.9768   48.226   6.6775   68.209   2.9152   68.534   4.8717 -0.3252945 5.677308 
1 1 1    7    7   68 o   57.264   3.4448   35.109   3.4078   36.685   3.9866   30.831   6.5671   60.175   3.3125   54.354   6.0411 5.821438 6.889624 
1 1 1    7    7   69 o   41.099   4.3502   16.270   3.2700   14.350   3.8217   21.517   6.3176   37.244   5.1306   44.954   7.0268 -7.709343 8.700485 
1 1 1    7    7   70 o   45.461   4.4116   23.253   3.3392   24.853   3.9362   19.147   6.3062   49.346   3.9884   41.575   7.8703 7.771393 8.823158 
1 1 1    7    7   71 o   51.286   3.5732   27.461   3.3804   27.821   4.0831   26.678   6.0270   52.182   3.9123   50.390   5.9804 1.792873 7.146446 
1 1 1    7    7   72 o   47.136   4.1213   23.792   3.4716   24.436   4.1223   22.222   6.4382   48.791   4.2244   45.481   7.0778 3.309761 8.242628 
1 1 1    7    7   73 o   72.486   2.7007   52.187   3.4896   50.542   4.0676   56.774   6.7917   70.690   2.8771   74.283   4.5715 -3.593193 5.401483 
1 1 1    7    7   74 o   35.395   5.2967   12.913   3.3165   11.542   3.8727   16.687   6.4235   32.612   6.1622   38.178   8.6166 -5.566013 10.59335 
1 1 1    7    7   75 o   43.291   4.2781   18.767   3.4467   17.100   4.1032   22.762   6.3523   40.551   5.0594   46.030   6.9001 -5.479702 8.556231 
1 1 1    7    7   76 o   20.631   6.0094   2.5919   3.6476   2.4433   4.2686   2.9940   7.0221   18.771   7.5121   22.490   9.3818 -3.719126 12.01870 
1 1 1    7    7   77 o   23.024   5.7524   5.2605   3.8324   8.6896   4.4191  -5.1444   7.6977   27.737   7.6988   18.311   8.5491 9.426083 11.50475 
1 1 1    7    7   78 o   76.645   3.5323   58.409   4.3845   56.440   4.8949   66.403   9.8616   74.432   3.2882   78.857   6.2528 -4.425743 7.064672 
1 1 1    7    7   79 o   52.850   7.6598   37.611   5.4816   39.007   5.8963   28.720   14.881   61.217   4.8158   44.484   14.543 16.73384 15.31963 
1 1 1    7    7   80 o   62.508   6.6503   37.483   5.6414   34.402   6.0310   59.049   15.955   57.218   5.2702   67.799   12.212 -10.58154 13.30064 
1 1 1    7    7   81 o   45.705   7.0048   23.019   6.4030   23.019   6.4030  ?   ?    45.705   7.0048  ?   ?       ?      ? 
1 1 1    7    7   82 o   24.378   11.352  -1.6991   13.461  -1.6991   13.461  ?   ?    24.378   11.352  ?   ?       ?      ? 
1 1 1    7    7   83 o   33.365   14.627   16.502   18.651   16.502   18.651  ?   ?    33.365   14.627  ?   ?       ?      ? 
1 1 1    7    7   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    8    0 o  121.996   2.8476  145.791   5.9015  156.281   12.292  142.649   6.7276  124.672   4.9465  119.321   2.8226 0.000000 0.000000 
1 1 1    7    8    1 o  454.674   3.8158  2060.51   34.117  2015.31   44.151  2127.51   53.752  448.585   4.9212  460.763   5.8329 -12.17786 7.631542 
1 1 1    7    8    2 o  258.375   2.2540  663.365   11.429  644.951   14.704  691.459   18.163  253.893   2.8958  262.858   3.4549 -8.965759 4.508016 
1 1 1    7    8    3 f  205.074   1.7278  420.713   7.0864  420.333   10.016  421.094   10.028  204.982   2.4431  205.167   2.4438 -0.1854553 3.455514 
1 1 1    7    8    4 o  508.309   3.9354  2588.83   40.008  2584.39   56.464  2593.31   56.696  507.872   5.5589  508.746   5.5721 -0.8740845 7.870800 
1 1 1    7    8    5 o  118.158   2.0287  141.604   4.7241  164.218   6.5531  117.136   6.8164  128.121   2.5574  108.195   3.1501 19.92568 4.057464 
1 1 1    7    8    6 o  351.943   2.9745  1239.61   20.707  1237.02   27.320  1243.11   31.745  351.541   3.8857  352.345   4.5047 -0.8048096 5.949076 
1 1 1    7    8    7 o  194.028   1.6872  376.144   6.5422  388.445   9.4806  364.962   9.0392  197.052   2.4056  191.004   2.3662 6.047867 3.374309 
1 1 1    7    8    8 f  255.013   2.2339  650.344   11.262  648.041   14.831  653.479   17.309  254.493   2.9138  255.533   3.3869 -1.039764 4.467831 
1 1 1    7    8    9 o  268.098   2.1500  718.584   11.521  735.969   16.666  702.673   15.944  271.198   3.0726  264.996   3.0083 6.201935 4.300063 
1 1 1    7    8   10 o  283.583   2.4500  803.295   13.711  795.268   17.941  814.563   21.258  281.903   3.1821  285.264   3.7260 -3.360992 4.899911 
1 1 1    7    8   11 o  407.540   3.1723  1662.39   25.845  1694.18   37.234  1632.82   35.902  411.293   4.5265  403.787   4.4457 7.506226 6.344505 
1 1 1    7    8   12 o  200.232   2.0050  401.138   8.0280  403.185   11.470  399.171   11.240  200.732   2.8571  199.732   2.8137 0.9998016 4.010003 
1 1 1    7    8   13 o   81.297   1.7872   65.966   2.9016   71.066   4.2129   61.363   4.0021   84.280   2.4994   78.314   2.5552 5.965866 3.574310 
1 1 1    7    8   14 o  238.565   1.9522  569.288   9.3118  577.886   13.364  561.174   12.982  240.314   2.7805  236.816   2.7409 3.498184 3.904375 
1 1 1    7    8   15 o   73.902   1.8751   54.573   2.7694   57.578   3.9965   51.798   3.8410   75.856   2.6343   71.948   2.6693 3.908432 3.750286 
1 1 1    7    8   16 o  183.448   1.6284  336.284   5.9677  345.103   8.6890  328.408   8.2106  185.721   2.3393  181.176   2.2659 4.545013 3.256776 
1 1 1    7    8   17 o   48.605   2.7807   23.827   2.6823   20.784   3.8395   26.727   3.7488   45.548   4.2149   51.663   3.6282 -6.115028 5.561354 
1 1 1    7    8   18 o  233.145   1.9169  543.799   8.9357  552.131   12.831  535.954   12.451  234.876   2.7314  231.413   2.6903 3.463562 3.833880 
1 1 1    7    8   19 o  382.707   2.9873  1467.55   22.863  1480.81   32.614  1454.73   32.058  384.403   4.2422  381.010   4.2070 3.393188 5.974511 
1 1 1    7    8   20 o  212.626   1.7987  452.378   7.6481  457.373   10.916  447.563   10.718  213.778   2.5532  211.474   2.5342 2.303802 3.597367 
1 1 1    7    8   21 o  131.018   1.6073  172.544   4.1726  178.070   5.5866  165.572   6.2752  133.407   2.0938  128.628   2.4393 4.779327 3.214662 
1 1 1    7    8   22 o  162.551   1.9416  266.283   6.2680  287.143   8.6072  242.731   9.1458  169.386   2.5407  155.716   2.9367 13.66982 3.883209 
1 1 1    7    8   23 o  308.966   2.4441  955.666   15.099  970.885   21.657  941.273   21.062  311.356   3.4779  306.577   3.4350 4.779327 4.888273 
1 1 1    7    8   24 f   99.638   1.5441   99.340   3.0770   98.759   4.3537   99.919   4.3495   99.347   2.1911   99.929   2.1763 -0.5823212 3.088272 
1 1 1    7    8   25 o  239.292   1.9592  573.198   9.3761  572.557   13.207  573.849   13.313  239.158   2.7612  239.426   2.7802 -0.2679596 3.918392 
1 1 1    7    8   26 o  139.191   1.4714  193.730   4.0940  190.061   5.6781  197.703   5.9084  137.820   2.0600  140.562   2.1017 -2.741714 2.942884 
1 1 1    7    8   27 o   87.449   1.6210   76.522   2.8347   75.859   3.9720   77.211   4.0469   87.063   2.2811   87.835   2.3037 -0.7716904 3.242005 
1 1 1    7    8   28 o   79.837   1.7298   63.793   2.7617   63.407   3.8740   64.193   3.9380   79.592   2.4337   80.082   2.4587 -0.4906082 3.459511 
1 1 1    7    8   29 f  115.631   1.4542  133.772   3.3617  132.921   4.6850  134.675   4.8265  115.253   2.0325  116.009   2.0802 -0.7564697 2.908333 
1 1 1    7    8   30 o  131.142   1.5900  171.402   4.1164  176.542   6.3958  167.767   5.3786  132.806   2.4079  129.479   2.0770 3.326843 3.179953 
1 1 1    7    8   31 o  280.520   2.4146  785.173   13.344  770.003   17.351  807.134   20.876  277.262   3.1291  283.779   3.6783 -6.517609 4.829159 
1 1 1    7    8   32 f  136.092   1.5913  187.040   4.2833  199.424   5.7695  171.833   6.3934  141.167   2.0435  131.018   2.4399 10.14865 3.182616 
1 1 1    7    8   33 o   29.190   4.1326   9.2717   2.4774   2.6849   3.5169   15.760   3.4905   18.750   6.9941   39.629   4.4039 -20.87889 8.265106 
1 1 1    7    8   34 o  125.059   1.5645  157.064   3.8559  159.706   5.0627  153.415   5.9502  126.326   2.0038  123.792   2.4033 2.533882 3.129090 
1 1 1    7    8   35 f  185.949   1.7571  347.872   6.4979  366.552   8.8885  326.428   9.5232  191.351   2.3226  180.546   2.6373 10.80486 3.514216 
1 1 1    7    8   36 o  169.946   1.5413  289.055   5.2385  293.194   7.4552  285.019   7.3625  171.148   2.1780  168.745   2.1815 2.403076 3.082661 
1 1 1    7    8   37 o   63.193   2.0314   40.000   2.5673   39.848   3.6383   40.150   3.6232   63.073   2.8842   63.312   2.8613 -0.2387466 4.062756 
1 1 1    7    8   38 o   60.802   2.2326   36.633   2.6988   33.241   3.5870   41.058   4.0969   57.596   3.1139   64.007   3.2003 -6.410877 4.465271 
1 1 1    7    8   39 o   97.584   1.5120   95.306   2.9506   96.794   4.2098   93.869   4.1366   98.333   2.1406   96.836   2.1359 1.496796 3.023937 
1 1 1    7    8   40 o  127.210   1.4278  161.858   3.6309  165.561   5.2362  158.429   5.0392  128.609   2.0357  125.811   2.0027 2.798576 2.855654 
1 1 1    7    8   41 o  217.525   1.8044  473.824   7.8492  478.445   11.193  469.354   11.010  218.567   2.5606  216.483   2.5429 2.084152 3.608766 
1 1 1    7    8   42 o   80.041   1.6912   64.149   2.7046   68.117   3.8573   60.312   3.7932   82.477   2.3384   77.604   2.4439 4.873810 3.382457 
1 1 1    7    8   43 o  153.106   1.4811  234.633   4.5351  237.676   6.4653  231.686   6.3630  154.083   2.0980  152.129   2.0913 1.953445 2.962292 
1 1 1    7    8   44 o   86.397   1.6070   74.763   2.7756   75.676   3.8856   73.812   3.9664   86.938   2.2347   85.857   2.3099 1.081039 3.213932 
1 1 1    7    8   45 o   59.118   2.1602   35.029   2.5535   35.242   3.6580   34.826   3.5661   59.292   3.0847   58.943   3.0250 0.3483963 4.320412 
1 1 1    7    8   46 o   75.664   1.7620   57.307   2.6654   55.349   3.7179   59.378   3.8232   74.334   2.5008   76.994   2.4828 -2.659401 3.523987 
1 1 1    7    8   47 o  124.483   1.4454  155.110   3.5984  157.312   5.1252  152.969   5.0533  125.354   2.0443  123.612   2.0440 1.742348 2.890867 
1 1 1    7    8   48 o   95.043   1.5523   90.439   2.9504   88.663   4.1423   92.267   4.2034   94.096   2.2011   95.990   2.1895 -1.894051 3.104620 
1 1 1    7    8   49 o   74.974   1.7746   56.336   2.6604   55.591   3.7878   57.060   3.7375   74.483   2.5427   75.465   2.4763 -0.9817886 3.549299 
1 1 1    7    8   50 o   24.879   4.7467   6.4941   2.4336   5.5076   3.4580   7.4623   3.4256   23.153   6.9311   26.604   6.4873 -3.451612 9.493439 
1 1 1    7    8   51 o   64.086   2.2068   40.878   2.7868   43.101   4.3787   39.365   3.6131   65.523   3.3414   62.650   2.8836 2.873013 4.413569 
1 1 1    7    8   52 o   44.314   2.7810   19.789   2.4595   18.540   3.5073   20.998   3.4500   42.925   4.0853   45.703   3.7743 -2.778107 5.561966 
1 1 1    7    8   53 o   72.674   1.8185   53.125   2.6330   57.945   3.7007   48.185   3.7468   76.033   2.4336   69.315   2.7028 6.717743 3.636956 
1 1 1    7    8   54 o   58.975   2.2637   34.939   2.6672   35.026   3.6907   34.843   3.8589   59.058   3.1246   58.891   3.2763 0.1670876 4.527386 
1 1 1    7    8   55 o   86.100   1.6683   73.863   2.8375   71.490   3.7060   77.225   4.4113   84.454   2.1941   87.746   2.5137 -3.291115 3.336557 
1 1 1    7    8   56 o   64.723   1.9619   41.822   2.5300   39.543   3.4026   44.639   3.7836   62.768   2.7105   66.679   2.8372 -3.910381 3.923829 
1 1 1    7    8   57 o   44.772   2.7998   20.130   2.4997   18.107   3.4287   22.425   3.6523   42.372   4.0459   47.172   3.8712 -4.799568 5.599596 
1 1 1    7    8   58 o  144.130   1.7468  208.512   4.3447  208.519   5.0089  208.490   8.7311  144.270   1.7359  143.991   3.0318 0.2790985 3.493641 
1 1 1    7    8   59 o   45.128   3.5347   21.936   2.7071   23.239   3.1515   18.267   5.2871   48.042   3.2799   42.213   6.2624 5.829067 7.069390 
1 1 1    7    8   60 o   54.414   2.9123   29.567   2.7456   29.189   3.1632   30.720   5.5291   53.870   2.9359   54.957   5.0304 -1.086681 5.824509 
1 1 1    7    8   61 o   26.052   5.1741   7.7669   2.7759   9.0391   3.2549   4.3732   5.3160   29.218   5.7755   22.885   8.5865 6.333382 10.34818 
1 1 1    7    8   62 o   92.625   2.0545   88.610   3.2513   90.772   3.7556   82.142   6.4962   95.116   1.9742   90.134   3.6036 4.982658 4.108986 
1 1 1    7    8   63 o   34.972   4.8312   13.304   2.8969   13.649   3.3666   12.320   5.6859   36.584   4.6012   33.361   8.4965 3.222340 9.662404 
1 1 1    7    8   64 o   37.632   4.9711   17.419   3.0509   19.653   3.5375   10.933   6.0277   43.961   4.0235   31.302   9.0918 12.65873 9.942292 
1 1 1    7    8   65 o   53.830   3.5404   31.144   3.2208   32.507   3.7284   27.136   6.3941   56.674   3.2894   50.986   6.2704 5.687450 7.080780 
1 1 1    7    8   66 o   80.468   2.4726   66.370   3.4474   67.098   3.9963   64.251   6.8154   81.629   2.4478   79.307   4.2969 2.321739 4.945197 
1 1 1    7    8   67 o   82.108   2.4914   70.122   3.5606   71.939   4.1544   65.095   6.9110   84.490   2.4585   79.727   4.3342 4.762978 4.982898 
1 1 1    7    8   68 o   24.271   5.6674   2.7459   3.3545  -1.1529   3.9342   13.130   6.4206   14.745   6.5683   33.798   9.2377 -19.05270 11.33480 
1 1 1    7    8   69 o   36.978   5.2470   14.493   3.4238   13.940   4.0012   16.005   6.6163   36.602   5.4658   37.355   8.9582 -0.7528038 10.49404 
1 1 1    7    8   70 o   43.054   4.7268   21.075   3.2993   22.150   3.8185   17.910   6.5535   46.485   4.1072   39.622   8.5147 6.863266 9.453508 
1 1 1    7    8   71 o   32.246   5.6674   11.074   3.2805   10.366   3.7909   13.185   6.5457   30.821   6.3669   33.672   9.3777 -2.850512 11.33479 
1 1 1    7    8   72 o   45.817   4.2162   21.389   3.4555   20.591   4.0373   23.573   6.6816   44.737   4.5122   46.897   7.1237 -2.159885 8.432486 
1 1 1    7    8   73 o   23.660   5.9888   4.1453   3.3877   1.9179   3.9838   9.9620   6.4379   17.846   7.2090   29.474   9.5651 -11.62829 11.97754 
1 1 1    7    8   74 o   35.623   5.5858   15.385   3.5448   16.741   4.1224   11.537   6.9445   40.047   5.1468   31.199   9.9154 8.848118 11.17160 
1 1 1    7    8   75 o   63.673   3.4810   40.653   3.9070   39.038   4.5209   45.419   7.7649   61.808   3.6573   65.538   5.9239 -3.730663 6.961937 
1 1 1    7    8   76 o   39.761   5.9614   17.774   4.0003   17.651   4.5550   18.192   8.3645   40.987   5.5567   38.535   10.549 2.451538 11.92282 
1 1 1    7    8   77 o   27.301   6.2323   9.1688   4.1087   11.490   4.6463   0.8428   8.7997   31.843   7.4252   22.760   10.012 9.083414 12.46465 
1 1 1    7    8   78 o   42.869   6.1981   20.407   4.4196   19.689   5.0095   22.926   9.3878   43.064   5.8163   42.673   10.947 0.3911324 12.39615 
1 1 1    7    8   79 o   34.396   8.2797   14.084   6.0429   13.352   6.8128   16.783   13.086   33.222   9.6710   35.570   13.442 -2.347092 16.55933 
1 1 1    7    8   80 o   37.246   9.3097   17.303   6.9231   17.303   6.9231  ?   ?    37.246   9.3097  ?   ?       ?      ? 
1 1 1    7    8   81 o   28.723   11.825   9.2518   10.944   9.2518   10.944  ?   ?    28.723   11.825  ?   ?       ?      ? 
1 1 1    7    8   82 o   28.119   12.929   5.0681   16.776   5.0681   16.776  ?   ?    28.119   12.929  ?   ?       ?      ? 
1 1 1    7    8   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7    9    0 o  425.353   4.6821  1811.83   39.768  1869.22   57.858  1760.43   54.751  431.718   6.7045  418.988   6.5373 -0.000000 0.000000 
1 1 1    7    9    1 o  162.018   1.5124  262.587   4.9004  264.429   6.9905  260.808   6.8713  162.576   2.1499  161.460   2.1279 1.116272 3.024895 
1 1 1    7    9    2 o  104.720   1.5872  108.539   3.2803  116.723   5.1436  102.929   4.2588  108.008   2.3811  101.432   2.0994 6.576378 3.174430 
1 1 1    7    9    3 o  168.665   1.5469  284.609   5.2180  286.019   7.3991  283.213   7.3598  169.081   2.1880  168.249   2.1872 0.8316040 3.093741 
1 1 1    7    9    4 o  224.202   1.8528  503.004   8.3079  501.315   11.717  504.712   11.781  223.823   2.6176  224.580   2.6229 -0.7568970 3.705602 
1 1 1    7    9    5 o  254.689   2.0572  649.168   10.478  644.365   14.710  654.116   14.930  253.734   2.8986  255.645   2.9201 -1.910858 4.114448 
1 1 1    7    9    6 o  140.315   1.5453  197.339   4.3148  193.234   6.3956  200.769   5.8456  138.970   2.3011  141.661   2.0632 -2.691483 3.090609 
1 1 1    7    9    7 o  199.017   1.7034  396.293   6.7796  393.026   9.5316  399.639   9.6451  198.187   2.4047  199.846   2.4131 -1.659851 3.406718 
1 1 1    7    9    8 o  208.063   1.7499  433.197   7.2816  432.042   10.285  434.358   10.311  207.785   2.4749  208.341   2.4745 -0.5563049 3.499700 
1 1 1    7    9    9 o  180.288   1.5939  325.205   5.7466  326.619   8.1941  323.837   8.0613  180.672   2.2677  179.903   2.2405 0.7697449 3.187772 
1 1 1    7    9   10 o  162.446   1.5105  263.948   4.9061  267.130   7.0409  260.946   6.8399  163.396   2.1546  161.495   2.1177 1.901108 3.021033 
1 1 1    7    9   11 o   97.194   1.5627   94.501   3.0319   94.874   4.4323   94.172   4.1564   97.373   2.2759   97.016   2.1421 0.3575363 3.125466 
1 1 1    7    9   12 o  234.755   1.9304  551.295   9.0594  561.452   13.045  541.831   12.591  236.840   2.7539  232.669   2.7058 4.171371 3.860734 
1 1 1    7    9   13 o  148.104   1.5046  219.212   4.4517  224.628   6.4794  214.370   6.1266  149.833   2.1622  146.374   2.0928 3.458603 3.009129 
1 1 1    7    9   14 o   75.248   1.8627   56.629   2.8013   57.736   4.0526   55.616   3.8766   75.951   2.6679   74.545   2.6002 1.406021 3.725407 
1 1 1    7    9   15 o  105.750   1.5404  111.934   3.2565  108.044   4.6080  115.814   4.6028  103.913   2.2172  107.587   2.1391 -3.673523 3.080891 
1 1 1    7    9   16 o   54.810   2.8375   31.332   2.9858   37.363   3.9856   23.618   4.5075   61.085   3.2623   48.534   4.6436 12.55116 5.675040 
1 1 1    7    9   17 o   87.755   1.8310   76.856   3.1993   74.874   4.3023   79.308   4.7853   86.496   2.4870   89.014   2.6879 -2.518448 3.661963 
1 1 1    7    9   18 o  340.095   2.8806  1161.75   19.464  1183.31   26.205  1135.22   29.071  343.668   3.8126  336.522   4.3193 7.146179 5.761283 
1 1 1    7    9   19 o   67.469   2.0767   45.456   2.7985   48.453   4.0759   42.783   3.8493   69.568   2.9295   65.370   2.9442 4.197670 4.153327 
1 1 1    7    9   20 o  114.007   1.6392  129.826   3.6920  128.517   4.8448  131.639   5.7018  113.329   2.1375  114.684   2.4859 -1.355423 3.278497 
1 1 1    7    9   21 o  192.015   1.8053  369.393   6.8724  371.702   9.1501  366.405   10.409  192.716   2.3740  191.313   2.7205 1.403015 3.610647 
1 1 1    7    9   22 o  136.875   1.6098  187.772   4.3652  189.557   5.8037  185.447   6.6240  137.633   2.1084  136.117   2.4332 1.515488 3.219587 
1 1 1    7    9   23 o   67.280   2.0414   45.333   2.7464   44.631   3.8978   46.026   3.8703   66.762   2.9192   67.799   2.8543 -1.037094 4.082719 
1 1 1    7    9   24 o  160.366   1.6587  256.763   5.2495  253.558   6.8659  261.273   8.1448  159.176   2.1567  161.557   2.5207 -2.381195 3.317446 
1 1 1    7    9   25 o   78.937   1.9485   62.385   3.0416   62.366   4.0118   62.410   4.6647   78.930   2.5414   78.944   2.9544 -0.1336670E-01 3.897079 
1 1 1    7    9   26 o   50.113   2.6585   25.263   2.6525   22.643   3.7686   27.836   3.7341   47.522   3.9651   52.705   3.5425 -5.182461 5.317064 
1 1 1    7    9   27 o   19.251   5.0321   2.7767   2.6126   1.4919   3.6979   4.0571   3.6917   17.462   6.9903   21.039   7.2404 -3.577156 10.06419 
1 1 1    7    9   28 o   70.525   1.9482   49.837   2.7444   46.776   3.8726   52.925   3.8898   68.346   2.8331   72.705   2.6750 -4.359062 3.896479 
1 1 1    7    9   29 o  104.822   1.6724  109.985   3.4612  109.964   4.5456  110.013   5.3395  104.819   2.1683  104.825   2.5468 -0.6591797E-02 3.344851 
1 1 1    7    9   30 o  110.224   1.6337  121.393   3.5628  120.101   4.6949  123.146   5.4707  109.542   2.1430  110.906   2.4664 -1.363937 3.267310 
1 1 1    7    9   31 o  271.825   2.3548  739.481   12.648  733.756   16.615  747.369   19.503  270.622   3.0697  273.029   3.5717 -2.406860 4.709547 
1 1 1    7    9   32 o  131.298   1.9013  171.620   4.8989  177.817   7.7752  167.541   6.3085  133.235   2.9179  129.361   2.4383 3.873962 3.802571 
1 1 1    7    9   33 o  169.826   1.6972  285.757   5.6437  274.840   7.2141  302.978   9.0606  165.706   2.1768  173.946   2.6044 -8.240356 3.394344 
1 1 1    7    9   34 o  169.357   1.6961  285.995   5.6699  280.194   7.4065  294.208   8.8124  167.305   2.2135  171.408   2.5706 -4.102875 3.392244 
1 1 1    7    9   35 o  118.832   1.5919  141.573   3.7402  142.741   4.9417  140.006   5.7229  119.417   2.0691  118.248   2.4199 1.169861 3.183848 
1 1 1    7    9   36 o  167.658   1.6958  280.337   5.5941  275.353   7.2550  287.645   8.7853  165.847   2.1873  169.471   2.5920 -3.623917 3.391550 
1 1 1    7    9   37 o  195.542   1.9510  382.883   7.6287  391.885   10.916  374.288   10.666  197.788   2.7595  193.297   2.7589 4.491623 3.902071 
1 1 1    7    9   38 o  177.577   2.0948  313.944   7.2282  307.580   9.1482  324.518   11.792  175.239   2.6102  179.916   3.2772 -4.677124 4.189649 
1 1 1    7    9   39 o  165.453   1.6992  271.691   5.5106  262.400   7.0637  286.140   8.8081  161.892   2.1816  169.015   2.6057 -7.122498 3.398425 
1 1 1    7    9   40 o  136.075   1.4888  185.059   4.0471  179.179   5.5641  191.664   5.8973  133.786   2.0795  138.364   2.1311 -4.578629 2.977530 
1 1 1    7    9   41 o  209.772   1.7757  439.911   7.4388  426.610   10.190  455.087   10.884  206.389   2.4686  213.155   2.5532 -6.765915 3.551469 
1 1 1    7    9   42 o   45.398   2.8988   20.747   2.6017   16.849   3.6137   24.942   3.7489   40.945   4.4129   49.850   3.7601 -8.905930 5.797616 
1 1 1    7    9   43 o   75.587   1.7769   57.226   2.6861   56.689   3.7797   57.775   3.8180   75.228   2.5122   75.945   2.5136 -0.7171402 3.553780 
1 1 1    7    9   44 o   63.579   2.0274   40.528   2.5767   39.214   3.6524   41.830   3.6357   62.550   2.9196   64.608   2.8137 -2.057865 4.054726 
1 1 1    7    9   45 o   21.501   4.9743   4.4491   2.5102   3.1525   3.6046   5.6701   3.4978   19.514   7.1101   23.487   6.9586 -3.973663 9.948658 
1 1 1    7    9   46 o   32.659   3.9825   11.320   2.4609   7.6376   3.5220   14.833   3.4398   26.923   6.5860   38.395   4.4795 -11.47148 7.965002 
1 1 1    7    9   47 o   28.515   4.4174   8.5561   2.4494   8.4608   3.5292   8.6446   3.4022   28.346   6.3796   28.684   6.1118 -0.3387184 8.834782 
1 1 1    7    9   48 o   86.586   1.7059   75.075   2.9452   74.531   4.0047   75.715   4.3465   86.251   2.3216   86.921   2.5003 -0.6696548 3.411875 
1 1 1    7    9   49 o  121.639   1.5360  148.566   3.7206  152.451   5.0710  144.036   5.4757  123.377   2.0551  119.902   2.2834 3.475212 3.072015 
1 1 1    7    9   50 f   74.026   1.7984   54.977   2.6372   55.255   3.5016   54.613   4.0088   74.255   2.3578   73.797   2.7161 0.4579849 3.596762 
1 1 1    7    9   51 o   74.985   1.7547   56.880   2.6070   61.961   3.5650   51.040   3.8222   78.632   2.2669   71.337   2.6790 7.294746 3.509377 
1 1 1    7    9   52 o   89.333   1.5650   80.188   2.7796   82.068   3.7585   77.919   4.1295   90.503   2.0764   88.162   2.3420 2.340836 3.129949 
1 1 1    7    9   53 o  100.785   1.7300  101.224   3.0360  100.559   3.5101  103.199   6.0493  100.204   1.7515  101.365   2.9839 -1.161781 3.459987 
1 1 1    7    9   54 o   23.660   4.8437   6.3491   2.4806   7.8477   2.8958   2.2175   4.8080   27.339   5.4893   19.980   7.9820 7.359140 9.687359 
1 1 1    7    9   55 o   92.446   1.8006   85.826   2.9316   85.898   3.4165   85.624   5.7088   92.596   1.8448   92.295   3.0927 0.3012238 3.601115 
1 1 1    7    9   56 o   22.567   4.7253   5.7374   2.4879   7.7443   2.9332   0.5918   4.6967   27.080   5.6052   18.053   7.6090 9.027203 9.450650 
1 1 1    7    9   57 o   74.815   2.1161   55.973   2.7578   55.642   3.1902   56.951   5.4862   74.484   2.1415   75.145   3.6504 -0.6613388 4.232203 
1 1 1    7    9   58 o   55.384   2.7413   30.311   2.6722   29.583   3.0958   32.440   5.2925   54.238   2.8539   56.529   4.6812 -2.291500 5.482552 
1 1 1    7    9   59 o   49.590   3.0750   24.613   2.7219   24.203   3.1853   25.722   5.2401   48.994   3.2507   50.185   5.2207 -1.190933 6.150030 
1 1 1    7    9   60 o  118.078   1.8140  139.971   3.7361  139.716   4.3291  140.717   7.3954  118.030   1.8339  118.126   3.1303 -0.9526825E-01 3.627952 
1 1 1    7    9   61 o   75.032   2.2948   55.899   3.0453   54.831   3.5415   58.930   5.9654   73.848   2.3978   76.216   3.9134 -2.368317 4.589621 
1 1 1    7    9   62 o   57.336   3.0250   33.354   3.0060   33.200   3.4722   33.814   6.0058   57.344   3.0275   57.329   5.2380 0.1458740E-01 6.049968 
1 1 1    7    9   63 o   68.022   2.6623   46.035   3.1880   44.992   3.6959   49.066   6.3009   66.791   2.7668   69.252   4.5492 -2.460541 5.324541 
1 1 1    7    9   64 o  105.869   2.0751  115.582   3.7979  118.075   4.4091  108.415   7.4770  108.401   2.0337  103.337   3.6178 5.064468 4.150213 
1 1 1    7    9   65 o   57.638   3.3496   35.622   3.3096   37.195   3.8565   31.224   6.4469   60.597   3.1821   54.678   5.8953 5.919544 6.699272 
1 1 1    7    9   66 o   26.394   5.9528   7.3956   3.3178   7.1762   3.9208   7.9490   6.2267   25.539   7.3052   27.249   9.4008 -1.710566 11.90551 
1 1 1    7    9   67 o   84.974   2.4831   71.931   3.7133   70.346   4.3049   76.540   7.3392   83.501   2.5778   86.448   4.2449 -2.947052 4.966268 
1 1 1    7    9   68 o   17.627   5.5078  -0.2703   3.4162  -0.1328   3.9740  -0.6595   6.6864   15.684   6.8136   19.570   8.6554 -3.885626 11.01555 
1 1 1    7    9   69 o   27.883   6.0250   8.6639   3.4167   8.8450   3.9512   8.1270   6.8027   28.223   7.0202   27.543   9.7938 0.6798744 12.05002 
1 1 1    7    9   70 o   28.002   5.9479   8.7792   3.3952   9.0215   3.9742   8.1245   6.5322   28.535   7.0059   27.469   9.6140 1.065580 11.89585 
1 1 1    7    9   71 o   20.960   5.9544   2.8978   3.4782   2.3944   4.0899   4.2132   6.6113   18.573   7.3801   23.346   9.3463 -4.772579 11.90882 
1 1 1    7    9   72 o   54.018   3.8029   29.538   3.7009   28.277   4.3376   32.914   7.0961   52.459   4.1343   55.577   6.3840 -3.117878 7.605781 
1 1 1    7    9   73 o   58.459   3.7906   35.854   3.8770   35.899   4.5151   35.729   7.5641   59.195   3.8138   57.724   6.5520 1.471214 7.581131 
1 1 1    7    9   74 o   53.405   4.4469   31.069   4.0700   31.910   4.7298   28.670   7.9889   55.695   4.2462   51.115   7.8146 4.579308 8.893720 
1 1 1    7    9   75 o   51.619   5.0771   30.053   4.2551   30.866   4.9099   27.602   8.5283   54.603   4.4960   48.636   9.1045 5.967186 10.15414 
1 1 1    7    9   76 o   66.421   4.1094   46.730   4.5278   46.728   5.1479   46.737   9.5157   67.490   3.8138   65.352   7.2803 2.137657 8.218801 
1 1 1    7    9   77 o   42.981   5.5421   19.508   4.7642   19.508   4.7642  ?   ?    42.981   5.5421  ?   ?       ?      ? 
1 1 1    7    9   78 o   71.558   5.3710   56.067   5.4840   55.508   5.9686   59.096   13.893   73.224   4.0756   69.893   9.9389 3.330811 10.74206 
1 1 1    7    9   79 o   31.903   11.780   13.826   9.9271   13.826   9.9271  ?   ?    31.903   11.780  ?   ?       ?      ? 
1 1 1    7    9   80 o   24.238   10.699   3.0152   10.148   3.0152   10.148  ?   ?    24.238   10.699  ?   ?       ?      ? 
1 1 1    7    9   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   10    0 f   77.348   2.3585   61.600   3.5044   54.283   5.5550   66.437   4.5165   73.349   3.8085   81.347   2.7832 0.000000 0.000000 
1 1 1    7   10    1 f  140.361   1.4076  197.107   3.9515  197.870   5.6068  196.355   5.5698  140.631   1.9935  140.092   1.9879 0.5390625 2.815263 
1 1 1    7   10    2 o  201.418   1.8395  404.853   7.3022  399.238   9.5159  412.896   11.388  199.738   2.3821  203.098   2.8036 -3.359833 3.678973 
1 1 1    7   10    3 o   48.376   2.3153   23.539   2.2253   20.441   3.1486   26.632   3.1455   45.177   3.4847   51.575   3.0495 -6.398796 4.630610 
1 1 1    7   10    4 o  274.292   2.3619  753.126   12.813  755.493   19.651  751.375   16.899  274.638   3.5777  273.946   3.0844 0.6920166 4.723737 
1 1 1    7   10    5 o  149.228   1.4373  222.796   4.2895  220.130   6.0432  225.503   6.0895  148.328   2.0371  150.128   2.0281 -1.799438 2.874539 
1 1 1    7   10    6 o  207.527   1.8777  430.028   7.6828  437.198   11.958  424.989   10.026  208.982   2.8611  206.073   2.4326 2.908218 3.755433 
1 1 1    7   10    7 o   87.243   1.4867   76.193   2.5929   73.950   3.6829   78.397   3.6511   85.968   2.1420   88.517   2.0623 -2.549355 2.973454 
1 1 1    7   10    8 o  124.314   1.3886  154.517   3.4514  149.992   4.8105  159.318   4.9547  122.440   1.9645  126.188   1.9632 -3.748802 2.777269 
1 1 1    7   10    9 o  303.680   2.3993  923.507   14.571  913.678   20.420  933.701   20.798  302.036   3.3804  305.324   3.4058 -3.288025 4.798662 
1 1 1    7   10   10 o  134.620   1.6641  177.855   4.4332  157.467   5.7813  206.952   6.9065  125.439   2.3044  143.801   2.4014 -18.36133 3.328248 
1 1 1    7   10   11 o  289.343   2.2957  838.155   13.281  825.950   18.531  851.045   19.044  287.181   3.2264  291.505   3.2666 -4.324707 4.591322 
1 1 1    7   10   12 o   62.674   2.0152   39.498   2.5141   36.979   3.6610   41.746   3.4587   60.770   3.0122   64.577   2.6779 -3.807034 4.030443 
1 1 1    7   10   13 o  163.442   1.6541  267.222   5.3460  266.494   7.0462  268.208   8.2065  163.190   2.1589  163.694   2.5067 -0.5041962 3.308199 
1 1 1    7   10   14 o  116.318   1.4689  135.398   3.4160  130.691   4.8156  140.166   4.8464  114.281   2.1069  118.354   2.0474 -4.072716 2.937847 
1 1 1    7   10   15 o  105.367   1.5256  111.169   3.2126  106.593   4.5537  115.703   4.5330  103.205   2.2061  107.528   2.1078 -4.322891 3.051226 
1 1 1    7   10   16 o   49.192   2.6904   24.370   2.6335   21.948   3.7709   26.676   3.6794   46.788   4.0298   51.597   3.5656 -4.808655 5.380726 
1 1 1    7   10   17 o  123.777   1.6113  153.640   3.9561  155.798   5.2874  150.895   5.9629  124.774   2.1188  122.781   2.4283 1.992805 3.222698 
1 1 1    7   10   18 o  191.571   1.8110  367.251   6.8636  366.456   9.0596  368.322   10.515  191.343   2.3674  191.799   2.7413 -0.4566498 3.622014 
1 1 1    7   10   19 o   65.264   2.0907   42.708   2.7248   41.498   3.9287   43.828   3.7823   64.370   3.0517   66.158   2.8585 -1.788597 4.181374 
1 1 1    7   10   20 o  162.893   1.6770  266.070   5.4164  269.374   7.2264  261.835   8.1821  164.060   2.2024  161.727   2.5296 2.333145 3.354006 
1 1 1    7   10   21 o  114.220   1.6461  131.367   3.7240  137.085   4.9984  124.235   5.5830  117.038   2.1354  111.401   2.5058 5.636459 3.292244 
1 1 1    7   10   22 o  221.280   1.9919  491.103   8.7432  496.649   11.679  484.033   13.187  222.724   2.6219  219.837   2.9993 2.887375 3.983752 
1 1 1    7   10   23 o   82.944   1.9538   68.624   3.1967   67.327   4.1700   70.473   4.9783   82.006   2.5425   83.882   2.9674 -1.876801 3.907695 
1 1 1    7   10   24 o  129.521   1.6178  167.732   4.1384  166.731   5.4319  169.118   6.3888  129.071   2.1042  129.972   2.4578 -0.9009247 3.235511 
1 1 1    7   10   25 o   59.146   2.2945   35.165   2.7022   31.428   3.8274   38.879   3.8157   55.997   3.4175   62.296   3.0626 -6.299469 4.588963 
1 1 1    7   10   26 o  260.924   2.2792  682.123   11.771  681.401   15.564  683.087   17.991  260.802   2.9839  261.046   3.4459 -0.2440796 4.558314 
1 1 1    7   10   27 o  149.684   1.6503  223.459   4.8739  219.339   6.3626  229.310   7.5821  148.032   2.1491  151.335   2.5051 -3.302246 3.300584 
1 1 1    7   10   28 o   64.012   2.1747   41.051   2.7839   40.424   3.9260   41.684   3.9481   63.520   3.0904   64.504   3.0604 -0.9840775 4.349302 
1 1 1    7   10   29 o   78.459   1.8389   61.676   2.8821   58.052   4.0651   65.339   4.0868   76.137   2.6696   80.781   2.5296 -4.643280 3.677717 
1 1 1    7   10   30 o   57.552   2.4196   33.160   2.7806   30.622   3.8615   35.893   4.0074   55.265   3.4936   59.839   3.3484 -4.573643 4.839148 
1 1 1    7   10   31 o   85.505   1.7646   73.006   3.0127   67.751   4.1454   78.889   4.3859   82.252   2.5200   88.758   2.4707 -6.505836 3.529111 
1 1 1    7   10   32 o  137.350   1.7191  188.998   4.7190  191.812   6.5828  186.023   6.7685  138.406   2.3781  136.294   2.4830 2.112305 3.438118 
1 1 1    7   10   33 o   86.694   2.2776   75.787   3.8902   78.152   5.1257   72.575   5.9743   88.318   2.9018   85.071   3.5114 3.247635 4.555270 
1 1 1    7   10   34 o  133.814   1.5215  178.919   4.0679  171.464   5.6033  187.227   5.9150  130.874   2.1407  136.755   2.1626 -5.882050 3.042977 
1 1 1    7   10   35 o  139.129   1.6446  192.693   4.5096  187.432   5.8600  200.333   7.0620  136.829   2.1413  141.430   2.4966 -4.601761 3.289165 
1 1 1    7   10   36 o  110.957   1.6955  122.687   3.7156  119.614   4.8565  127.026   5.7699  109.301   2.2216  112.613   2.5618 -3.312576 3.390974 
1 1 1    7   10   37 o   80.266   2.0205   65.172   3.1983   68.913   4.2602   60.340   4.8414   82.946   2.5680   77.585   3.1200 5.360764 4.040988 
1 1 1    7   10   38 o  155.544   1.6619  241.134   5.0904  235.948   6.6095  248.694   7.9807  153.516   2.1527  157.572   2.5324 -4.056412 3.323734 
1 1 1    7   10   39 o  110.005   1.6773  121.204   3.6359  121.266   4.7524  121.116   5.6461  110.053   2.1591  109.956   2.5674 0.9623718E-01 3.354640 
1 1 1    7   10   40 o   32.611   4.2767   11.223   2.6765   7.7138   3.8112   14.637   3.7595   27.087   6.9902   38.134   4.9294 -11.04728 8.553419 
1 1 1    7   10   41 o   20.520   5.2575   3.5274   2.7676   3.4243   3.6916   3.6599   4.1821   20.035   7.2056   21.005   7.6580 -0.9701824 10.51505 
1 1 1    7   10   42 o   64.154   2.5142   38.744   3.1074   32.262   3.8174   51.474   5.3497   56.707   3.3659   71.601   3.7358 -14.89357 5.028457 
1 1 1    7   10   43 o   71.318   2.0434   50.310   2.8704   47.316   3.7034   54.816   4.5427   68.708   2.6950   73.928   3.0724 -5.220070 4.086892 
1 1 1    7   10   44 o  156.956   1.8709  247.128   5.5737  247.572   6.8772  246.278   9.5148  157.219   2.1871  156.693   3.0361 0.5265961 3.741878 
1 1 1    7   10   45 o  192.099   1.8161  369.339   6.9083  366.198   9.1298  373.547   10.567  191.175   2.3878  193.024   2.7371 -1.848877 3.632295 
1 1 1    7   10   46 o   65.058   2.1100   42.390   2.7123   42.000   3.5617   42.928   4.1847   64.719   2.7517   65.398   3.1995 -0.6791611 4.219975 
1 1 1    7   10   47 o   57.138   2.5777   32.147   2.6268   31.370   3.0655   34.293   5.0957   55.929   2.7405   58.348   4.3666 -2.419178 5.155336 
1 1 1    7   10   48 o   29.081   4.8511   8.5286   2.5511   8.0027   2.9949   9.9192   4.8699   27.625   5.6159   30.536   7.9117 -2.911179 9.702279 
1 1 1    7   10   49 o  119.278   1.6755  142.300   3.5184  141.935   4.0958  143.327   6.8732  119.058   1.7201  119.499   2.8758 -0.4408493 3.350982 
1 1 1    7   10   50 o  139.111   1.7182  195.570   4.4137  198.040   5.3237  190.141   7.8935  140.605   1.8932  137.617   2.8679 2.987457 3.436440 
1 1 1    7   10   51 o   81.168   1.9094   64.405   2.7491   62.498   3.1938   69.858   5.4011   78.975   2.0220   83.362   3.2396 -4.387421 3.818821 
1 1 1    7   10   52 o   15.743   4.8370  -0.2277   2.5307  -0.2134   2.9455  -0.2681   4.9460   13.729   5.9137   17.758   7.6561 -4.028573 9.674080 
1 1 1    7   10   53 o   48.304   2.9784   23.511   2.5611   23.427   3.0011   23.737   4.9130   48.261   3.1092   48.347   5.0809 -0.8586884E-01 5.956730 
1 1 1    7   10   54 o   53.918   2.7135   29.364   2.5933   29.387   3.0343   29.302   4.9948   54.074   2.8058   53.762   4.6454 0.3121681 5.426928 
1 1 1    7   10   55 o  136.728   1.7088  188.291   4.0849  188.961   4.7451  186.372   8.0279  137.328   1.7276  136.128   2.9487 1.200012 3.417524 
1 1 1    7   10   56 o   54.613   2.8331   31.370   2.6394   32.578   3.0596   27.857   5.2180   56.925   2.6874   52.302   4.9884 4.623787 5.666198 
1 1 1    7   10   57 o   33.062   4.6591   11.750   2.6722   12.009   3.1161   11.029   5.1947   34.365   4.5339   31.758   8.1409 2.606594 9.318237 
1 1 1    7   10   58 o  125.104   1.7635  159.743   3.8603  162.362   4.5016  152.465   7.5043  127.243   1.7689  122.965   3.0514 4.278069 3.527055 
1 1 1    7   10   59 o   49.633   3.3386   26.428   2.8427   27.805   3.3199   22.644   5.5032   52.472   3.1635   46.794   5.8802 5.677914 6.677118 
1 1 1    7   10   60 o   93.317   2.0640   86.159   3.3490   84.442   3.8581   91.407   6.7449   91.673   2.1043   94.962   3.5514 -3.288666 4.127974 
1 1 1    7   10   61 o   51.205   3.2805   26.092   2.9963   25.199   3.4927   28.581   5.8311   49.854   3.5029   52.555   5.5476 -2.701008 6.560919 
1 1 1    7   10   62 o   48.136   3.8016   24.997   3.1393   26.136   3.6625   21.844   6.0947   50.731   3.6097   45.540   6.6916 5.191513 7.603138 
1 1 1    7   10   63 o   19.499   5.5630   2.4689   3.1545   2.9548   3.7261   1.2395   5.9272   18.904   7.1643   20.094   8.5123 -1.190086 11.12597 
1 1 1    7   10   64 o   42.855   4.6666   20.325   3.2913   21.033   3.8176   18.276   6.4956   45.343   4.2098   40.367   8.3299 4.975372 9.333220 
1 1 1    7   10   65 o   23.944   5.9873   5.1127   3.3005   3.9188   3.8869   8.1980   6.2487   20.406   7.3884   27.483   9.4235 -7.076323 11.97456 
1 1 1    7   10   66 o   37.041   5.2913   14.077   3.4393   12.585   4.0019   18.293   6.7264   34.105   6.0861   39.976   8.6573 -5.871319 10.58253 
1 1 1    7   10   67 f   28.820   5.7679   9.9324   3.4220   11.270   4.0057   6.3200   6.5828   32.137   6.4595   25.503   9.5577 6.634312 11.53580 
1 1 1    7   10   68 o   23.259   6.0548   5.3057   3.6180   6.3565   4.2526   2.5525   6.8839   24.232   7.7652   22.286   9.2923 1.946419 12.10965 
1 1 1    7   10   69 o   17.764   5.5588  -0.3615   3.6803   0.6651   4.3362  -3.0061   6.9597   17.071   7.2583   18.457   8.4212 -1.386072 11.11754 
1 1 1    7   10   70 o   55.673   3.7940   31.803   3.7929   31.004   4.4540   33.912   7.2351   54.957   4.0523   56.389   6.4153 -1.431461 7.587991 
1 1 1    7   10   71 o   34.587   6.0976   14.075   3.9461   14.455   4.6645   13.118   7.4005   36.215   6.6916   32.960   10.195 3.255241 12.19524 
1 1 1    7   10   72 o   65.715   3.8503   46.920   4.2567   48.615   4.9135   41.822   8.5220   69.033   3.5588   62.397   6.8288 6.635849 7.700516 
1 1 1    7   10   73 o   89.566   2.9455   81.307   4.5052   80.079   5.1571   85.267   9.2575   88.837   2.9026   90.296   5.1262 -1.458977 5.890909 
1 1 1    7   10   74 o   68.224   3.6554   46.281   4.3388   43.869   4.9743   53.956   8.8719   65.402   3.8029   71.045   6.2439 -5.643234 7.310777 
1 1 1    7   10   75 o   31.373   6.2301   12.988   4.2716   15.302   4.7531   3.2725   9.7395   37.773   6.2916   24.973   10.755 12.80047 12.46014 
1 1 1    7   10   76 o   38.346   6.7143   20.211   4.9693   22.722   5.6347   11.426   10.541   45.944   6.1322   30.748   11.947 15.19561 13.42855 
1 1 1    7   10   77 o   27.810   8.2035   7.1763   6.5286   5.2510   7.4145   13.820   13.773   23.869   9.7640   31.752   13.185 -7.883097 16.40702 
1 1 1    7   10   78 o   39.356   8.9360   18.284   7.4864   11.514   8.7579   36.655   14.427   29.960   11.064   48.752   14.035 -18.79235 17.87200 
1 1 1    7   10   79 o   33.679   13.131   17.436   12.759   17.436   12.759  ?   ?    33.679   13.131  ?   ?       ?      ? 
1 1 1    7   11    0 o  212.201   3.1110  459.768   12.507  424.868   20.946  479.105   15.591  205.717   5.0980  218.684   3.5669 0.000000 0.000000 
1 1 1    7   11    1 o  128.247   1.4104  164.318   3.5896  162.520   4.7751  166.654   5.4431  127.447   1.8734  129.048   2.1090 -1.600868 2.820858 
1 1 1    7   11    2 f  184.320   1.7313  337.848   6.2610  329.056   8.0549  351.269   9.9518  181.326   2.2211  187.314   2.6564 -5.987869 3.462657 
1 1 1    7   11    3 o  117.688   1.4625  137.665   3.3803  133.853   4.3561  143.436   5.3591  115.661   1.8831  119.716   2.2382 -4.054596 2.925061 
1 1 1    7   11    4 o  193.270   1.6429  373.819   6.3492  376.126   9.0750  371.608   8.8863  193.852   2.3407  192.687   2.3059 1.165146 3.285720 
1 1 1    7   11    5 o  108.345   1.3287  117.485   2.8776  116.446   4.1268  118.468   4.0145  107.878   1.9127  108.813   1.8447 -0.9350815 2.657322 
1 1 1    7   11    6 o  147.131   1.4200  216.617   4.1782  213.117   5.8957  220.150   5.9223  145.936   2.0199  148.326   1.9964 -2.389587 2.840014 
1 1 1    7   11    7 o   93.662   1.3661   87.792   2.5573   87.430   3.6793   88.131   3.5569   93.474   1.9681   93.850   1.8950 -0.3759460 2.732105 
1 1 1    7   11    8 o  127.211   1.3507  161.917   3.4359  162.364   4.9114  161.488   4.8086  127.383   1.9278  127.040   1.8925 0.3425446 2.701500 
1 1 1    7   11    9 o   79.958   1.4650   63.972   2.3421   64.254   3.3538   63.703   3.2721   80.129   2.0928   79.786   2.0506 0.3434753 2.929914 
1 1 1    7   11   10 o   15.962   4.4514   1.4268   2.0908   1.5906   2.9962   1.2714   2.9189   16.263   6.3589   15.660   6.2309 0.6035614 8.902775 
1 1 1    7   11   11 o  140.014   1.4039  195.899   3.9287  188.209   5.4377  204.297   5.6823  137.144   1.9825  142.885   1.9884 -5.740753 2.807853 
1 1 1    7   11   12 o  201.702   1.7027  407.078   6.8671  400.526   9.5769  414.012   9.8519  200.033   2.3938  203.371   2.4221 -3.337402 3.405470 
1 1 1    7   11   13 o   56.263   2.1144   31.742   2.3760   30.037   3.3754   33.416   3.3451   54.761   3.0820   57.765   2.8955 -3.003826 4.228758 
1 1 1    7   11   14 o   26.795   4.2141   7.5914   2.2971   4.2903   3.3116   10.652   3.1889   21.020   6.8606   32.569   4.8955 -11.54920 8.428185 
1 1 1    7   11   15 o   96.659   1.4749   93.566   2.8492   90.330   4.0525   96.729   4.0067   95.003   2.1328   98.314   2.0377 -3.310806 2.949788 
1 1 1    7   11   16 o  166.230   1.5394  276.301   5.1148  268.961   7.0871  284.280   7.3892  163.929   2.1616  168.530   2.1922 -4.601654 3.078724 
1 1 1    7   11   17 o   85.254   1.6341   72.775   2.7850   72.137   3.9880   73.382   3.8910   84.888   2.3490   85.620   2.2723 -0.7322922 3.268168 
1 1 1    7   11   18 o   56.746   2.2726   32.005   2.5685   35.461   3.8471   29.225   3.4501   59.487   3.2336   54.006   3.1942 5.481426 4.545239 
1 1 1    7   11   19 o   92.685   1.7795   86.760   3.2462   90.714   4.2862   81.440   4.9713   95.195   2.2513   90.175   2.7565 5.019958 3.558985 
1 1 1    7   11   20 o  127.603   1.6034  163.284   4.0518  165.131   5.3834  160.871   6.1538  128.446   2.0956  126.760   2.4274 1.686768 3.206797 
1 1 1    7   11   21 o   58.881   2.5317   33.950   2.9456   29.354   3.8284   40.618   4.6117   54.112   3.5375   63.649   3.6227 -9.537342 5.063369 
1 1 1    7   11   22 o  239.666   2.1264  575.359   10.078  574.977   13.291  575.877   15.457  239.604   2.7736  239.728   3.2240 -0.1236267 4.252866 
1 1 1    7   11   23 o  203.010   2.0249  412.486   8.2176  423.300   11.848  402.459   11.408  205.570   2.8816  200.450   2.8456 5.120056 4.049824 
1 1 1    7   11   24 o   98.220   1.7166   94.759   3.3308   85.502   4.3180  108.360   5.2342   92.414   2.3362  104.026   2.5158 -11.61251 3.433229 
1 1 1    7   11   25 o   79.611   1.8280   63.477   2.9016   57.020   4.0522   70.272   4.1568   75.451   2.6854   83.771   2.4811 -8.319855 3.656083 
1 1 1    7   11   26 o   80.605   1.8534   65.121   2.9857   62.973   4.2525   67.210   4.1930   79.290   2.6816   81.920   2.5592 -2.630310 3.706800 
1 1 1    7   11   27 o  131.080   1.6694  172.871   4.3264  178.017   5.7513  166.164   6.5663  133.352   2.1565  128.809   2.5489 4.542999 3.338708 
1 1 1    7   11   28 o   27.053   5.4743   7.6319   3.1417   6.2250   4.6025   8.8595   4.2991   25.081   8.0824   29.026   7.3856 -3.945168 10.94857 
1 1 1    7   11   29 o  131.747   1.7860  173.801   4.7048  168.359   6.6077  179.398   6.7003  129.653   2.5482  133.840   2.5031 -4.186707 3.571968 
1 1 1    7   11   30 o  127.604   1.9402  164.947   4.8561  173.670   6.3780  152.914   7.4905  131.689   2.4216  123.519   3.0321 8.170212 3.880486 
1 1 1    7   11   31 o  186.902   1.8134  348.746   6.6954  342.741   8.7706  357.135   10.366  185.003   2.3704  188.802   2.7451 -3.799667 3.626876 
1 1 1    7   11   32 o  120.531   1.6912  144.000   4.0152  137.436   5.1923  153.763   6.3324  117.162   2.2159  123.901   2.5554 -6.739281 3.382376 
1 1 1    7   11   33 o   87.762   1.9284   75.994   3.3556   68.488   4.4061   86.359   5.1778   82.685   2.6644   92.840   2.7885 -10.15515 3.856835 
1 1 1    7   11   34 o   64.639   2.4076   41.606   3.0905   39.542   4.0939   44.341   4.7122   62.796   3.2597   66.481   3.5440 -3.685070 4.815134 
1 1 1    7   11   35 o   88.455   2.0543   77.041   3.3644   74.876   4.0268   82.048   6.1229   86.468   2.3285   90.442   3.3850 -3.973656 4.108554 
1 1 1    7   11   36 o  115.133   1.6128  131.690   3.6237  128.115   4.6131  137.451   5.8559  113.125   2.0389  117.142   2.4995 -4.016785 3.225618 
1 1 1    7   11   37 o   84.032   1.8658   69.544   3.0792   64.842   3.9415   76.908   4.9326   80.460   2.4494   87.604   2.8153 -7.143982 3.731653 
1 1 1    7   11   38 o   82.999   1.8659   68.465   3.0509   65.940   3.9528   72.185   4.7983   81.134   2.4360   84.864   2.8270 -3.730164 3.731787 
1 1 1    7   11   39 o   49.261   2.9094   23.389   2.7900   17.243   3.5885   32.781   4.4361   41.403   4.3337   57.120   3.8831 -15.71718 5.818879 
1 1 1    7   11   40 o   51.215   2.9476   25.444   2.6774   24.423   3.1035   28.418   5.2945   49.339   3.1451   53.092   4.9862 -3.752987 5.895205 
1 1 1    7   11   41 o  101.326   1.8044  103.180   3.2313  103.504   3.7750  102.292   6.2497  101.677   1.8564  100.974   3.0947 0.7029419 3.608788 
1 1 1    7   11   42 o   20.834   5.2198   3.9728   2.6615   4.8375   3.1396   1.7643   5.0178   21.763   6.6223   19.906   8.0703 1.856792 10.43956 
1 1 1    7   11   43 o  110.613   1.7607  123.666   3.4585  124.905   4.0588  120.384   6.6078  111.692   1.8170  109.534   3.0163 2.158226 3.521319 
1 1 1    7   11   44 o  142.480   1.7305  203.476   4.3512  203.467   5.0751  203.500   8.4533  142.553   1.7801  142.407   2.9680 0.1463623 3.460905 
1 1 1    7   11   45 o  115.795   1.7237  135.739   3.5766  137.434   4.2232  131.440   6.7260  117.152   1.8025  114.438   2.9387 2.713318 3.447431 
1 1 1    7   11   46 o   46.869   3.1239   21.894   2.6315   21.554   3.0926   22.786   5.0092   46.307   3.3392   47.431   5.2805 -1.123840 6.247738 
1 1 1    7   11   47 o   44.557   3.2349   18.322   2.6604   15.902   3.1241   24.709   5.0750   39.726   3.9320   49.388   5.1379 -9.661560 6.469789 
1 1 1    7   11   48 o   86.808   1.8981   74.852   2.9045   73.998   3.3763   77.280   5.6962   85.939   1.9644   87.677   3.2484 -1.738335 3.796175 
1 1 1    7   11   49 o  134.351   1.6857  176.778   3.9002  172.812   4.4677  189.483   7.9966  131.358   1.7006  137.345   2.9111 -5.987442 3.371444 
1 1 1    7   11   50 o   67.988   2.2394   45.880   2.6957   45.176   3.1390   47.860   5.2613   67.101   2.3390   68.876   3.8194 -1.774513 4.478741 
1 1 1    7   11   51 o   95.351   1.8245   90.686   3.0016   90.087   3.4547   92.533   6.0631   94.813   1.8218   95.888   3.1616 -1.074516 3.648910 
1 1 1    7   11   52 o   60.311   2.5063   37.070   2.6741   37.537   3.1347   35.820   5.1246   61.135   2.5638   59.487   4.3074 1.648643 5.012610 
1 1 1    7   11   53 o   44.126   3.2966   19.848   2.5853   19.931   3.0335   19.629   4.9418   44.455   3.4119   43.797   5.6417 0.6572037 6.593158 
1 1 1    7   11   54 o   47.475   3.2131   22.388   2.6590   21.854   3.0657   24.012   5.3421   46.543   3.2935   48.406   5.5180 -1.863033 6.426142 
1 1 1    7   11   55 o  107.424   1.8458  118.111   3.3858  120.051   3.9011  112.187   6.8164  109.415   1.7827  105.433   3.2326 3.981888 3.691560 
1 1 1    7   11   56 o   55.936   2.9754   32.783   2.8221   33.713   3.2544   29.965   5.6664   57.843   2.8131   54.029   5.2439 3.813766 5.950804 
1 1 1    7   11   57 o   28.305   5.3520   8.8338   2.8402   9.0856   3.2828   8.0841   5.6639   29.149   5.8372   27.462   8.9723 1.687197 10.70392 
1 1 1    7   11   58 o   83.267   2.2814   71.606   3.2221   72.986   3.7055   67.330   6.5245   85.207   2.1744   81.327   4.0113 3.879745 4.562720 
1 1 1    7   11   59 o  102.619   2.0542  106.920   3.5879  107.458   4.1165  105.219   7.3190  103.424   1.9901  101.815   3.5943 1.609146 4.108447 
1 1 1    7   11   60 o   59.007   3.2066   35.116   3.1990   34.592   3.6448   36.873   6.6754   58.458   3.1175   59.555   5.6044 -1.097366 6.413114 
1 1 1    7   11   61 o   26.976   5.9515   7.3256   3.1806   6.5458   3.6561   9.7516   6.4490   24.465   7.0727   29.486   9.5738 -5.020943 11.90293 
1 1 1    7   11   62 o   21.958   5.9919   3.7786   3.2838   3.4538   3.7544   4.8358   6.7737   19.631   7.2456   24.284   9.5454 -4.652946 11.98385 
1 1 1    7   11   63 o   68.754   3.0106   47.669   3.5982   46.824   4.1509   50.227   7.2172   67.973   3.0533   69.535   5.1897 -1.561821 6.021263 
1 1 1    7   11   64 o   36.984   5.4804   14.698   3.5259   14.224   4.0721   16.116   7.0481   36.893   5.5188   37.075   9.4701 -0.1822586 10.96083 
1 1 1    7   11   65 o  137.050   2.0507  189.714   4.9097  189.398   5.6960  190.627   9.6845  137.213   2.0756  136.886   3.5374 0.3266144 4.101386 
1 1 1    7   11   66 o   40.478   5.1040   16.774   3.6410   15.385   4.2531   20.586   7.0443   38.377   5.5413   42.580   8.5730 -4.202957 10.20797 
1 1 1    7   11   67 o   56.712   3.7519   33.483   3.8038   33.404   4.4790   33.686   7.2043   57.127   3.9202   56.297   6.3984 0.8293114 7.503863 
1 1 1    7   11   68 o   89.427   2.5650   80.758   4.1519   79.453   4.9050   84.055   7.7981   88.570   2.7690   90.284   4.3186 -1.713501 5.130092 
1 1 1    7   11   69 o   22.993   6.0605   5.1696   3.8398   7.1340   4.4879  -0.1970   7.4180   25.295   7.9627   20.691   9.1384 4.604031 12.12090 
1 1 1    7   11   70 o   98.659   2.6511   98.087   4.5946   96.488   5.3307  102.706   9.0617   97.638   2.7298   99.681   4.5454 -2.043106 5.302123 
1 1 1    7   11   71 o   72.681   3.3502   54.873   4.2391   54.866   4.9194   54.892   8.3543   73.355   3.3531   72.006   5.8011 1.349571 6.700496 
1 1 1    7   11   72 o   21.474   6.0927   3.4487   4.1110   5.8620   4.7121  -4.2421   8.4119   23.440   8.1691   19.507   9.0415 3.932699 12.18534 
1 1 1    7   11   73 o   44.377   5.7856   21.785   4.3467   21.192   5.0123   23.583   8.7295   44.777   5.5970   43.977   10.128 0.7997131 11.57125 
1 1 1    7   11   74 o   40.986   6.5180   22.046   4.8267   24.195   5.6028   15.863   9.5054   47.464   5.9021   34.509   11.623 12.95567 13.03592 
1 1 1    7   11   75 o   28.795   8.2879   8.1967   6.4567   5.9417   7.3332   15.975   13.620   24.444   9.8194   33.146   13.354 -8.702148 16.57580 
1 1 1    7   11   76 o   30.382   8.5922   10.012   6.7561   7.7732   7.6249   18.191   14.574   26.241   10.168   34.524   13.854 -8.283047 17.18443 
1 1 1    7   11   77 o   31.154   12.252   13.613   11.164   13.613   11.164  ?   ?    31.154   12.252  ?   ?       ?      ? 
1 1 1    7   12    0 o   23.803   4.5632   8.3108   2.1075   11.391   2.6480   2.9881   3.4808   32.972   4.1206   14.634   8.1433 -0.000000 0.000000 
1 1 1    7   12    1 o  177.868   1.5478  316.667   5.5058  315.636   7.7431  317.721   7.8303  177.576   2.1802  178.161   2.1975 -0.5842438 3.095574 
1 1 1    7   12    2 o   79.275   1.5277   62.899   2.4204   62.754   3.3581   63.056   3.4918   79.181   2.1205   79.369   2.1997 -0.1876907 3.055402 
1 1 1    7   12    3 o  169.864   1.5090  288.804   5.1262  288.866   7.2752  288.743   7.2242  169.882   2.1413  169.847   2.1267 0.3506470E-01 3.017909 
1 1 1    7   12    4 o  223.921   1.8439  502.079   8.2575  499.013   11.635  505.191   11.721  223.232   2.6061  224.610   2.6091 -1.377167 3.687732 
1 1 1    7   12    5 o   81.602   1.2954   66.664   2.1124   65.787   3.0373   67.485   2.9399   81.081   1.8730   82.122   1.7900 -1.041908 2.590750 
1 1 1    7   12    6 o   79.995   1.3150   64.027   2.1017   64.244   3.0438   63.829   2.9056   80.123   1.8995   79.867   1.8190 0.2564697 2.629990 
1 1 1    7   12    7 f  157.199   1.5830  248.229   4.9205  253.445   6.5257  241.356   7.4909  159.132   2.0504  155.265   2.4123 3.866821 3.165974 
1 1 1    7   12    8 o   47.993   1.8927   23.045   1.8124   25.320   2.6077   20.919   2.5209   50.285   2.5929   45.702   2.7580 4.582596 3.785440 
1 1 1    7   12    9 o  153.380   1.4290  235.405   4.3831  232.335   6.1483  238.577   6.2503  152.364   2.0176  154.396   2.0241 -2.032822 2.857949 
1 1 1    7   12   10 o   89.094   1.3185   79.400   2.3477   75.322   3.2862   83.652   3.3552   86.757   1.8939   91.431   1.8348 -4.673630 2.636932 
1 1 1    7   12   11 o   98.234   1.3049   96.512   2.5629   93.132   3.5815  100.060   3.6692   96.472   1.8562   99.997   1.8347 -3.524574 2.609899 
1 1 1    7   12   12 o  118.029   1.3218  139.347   3.1189  141.259   4.4901  137.564   4.3355  118.810   1.8896  117.248   1.8488 1.562569 2.643639 
1 1 1    7   12   13 o   54.060   2.1415   27.903   2.2471   20.331   2.8722   39.850   3.6078   45.044   3.1882   63.075   2.8600 -18.03070 4.283005 
1 1 1    7   12   14 o  145.714   1.4251  212.499   4.1530  211.650   5.8527  213.360   5.8938  145.421   2.0123  146.007   2.0183 -0.5858002 2.850115 
1 1 1    7   12   15 o   70.292   1.6806   49.555   2.3585   46.888   3.3687   52.120   3.3032   68.431   2.4614   72.154   2.2890 -3.723457 3.361259 
1 1 1    7   12   16 o  159.220   1.5808  251.957   4.9709  242.818   6.4827  265.000   7.7443  155.752   2.0811  162.687   2.3801 -6.934692 3.161630 
1 1 1    7   12   17 o  152.379   1.4616  232.415   4.4542  230.577   6.2886  234.266   6.3098  151.774   2.0717  152.984   2.0622 -1.210052 2.923141 
1 1 1    7   12   18 o  127.544   1.4082  162.841   3.5914  159.438   5.0804  166.241   5.0776  126.210   2.0127  128.877   1.9699 -2.666985 2.816307 
1 1 1    7   12   19 o   63.300   2.0037   40.319   2.5255   37.037   3.6377   43.372   3.5089   60.796   2.9917   65.804   2.6662 -5.007908 4.007379 
1 1 1    7   12   20 o  184.271   2.0340  340.466   6.9873  340.934   8.4705  339.470   12.361  184.533   2.2951  184.009   3.3587 0.5231476 4.067982 
1 1 1    7   12   21 o   71.461   2.1696   51.455   3.0705   42.953   4.3220   60.119   4.3629   65.457   3.3014   77.465   2.8161 -12.00891 4.339285 
1 1 1    7   12   22 o   72.625   2.5638   54.546   3.3799   57.052   4.0629   48.914   6.0907   75.468   2.6918   69.782   4.3641 5.685944 5.127499 
1 1 1    7   12   23 o   84.599   1.7253   72.026   2.8435   73.286   3.6486   70.077   4.5382   85.560   2.1322   83.637   2.7130 1.922478 3.450608 
1 1 1    7   12   24 o   73.098   1.9060   53.422   2.7144   53.056   3.4614   54.005   4.3744   72.789   2.3777   73.407   2.9795 -0.6183014 3.811960 
1 1 1    7   12   25 o   47.242   2.8133   22.364   2.6100   22.185   3.3784   22.629   4.1105   47.025   3.5922   47.459   4.3306 -0.4337120 5.626539 
1 1 1    7   12   26 o   95.184   1.6732   89.687   3.1171   85.941   3.9782   95.643   5.0167   92.652   2.1469   97.717   2.5669 -5.065613 3.346373 
1 1 1    7   12   27 o   33.010   4.3709   11.590   2.7188   12.811   3.4852   9.6922   4.3455   35.687   4.8831   30.333   7.2508 5.353615 8.741766 
1 1 1    7   12   28 o  166.283   1.9104  276.755   5.7180  276.418   6.7472  277.617   10.771  166.171   2.0302  166.396   3.2367 -0.2251740 3.820718 
1 1 1    7   12   29 o   91.763   1.7405   83.462   3.1476   79.505   4.0744   89.318   4.9571   89.104   2.2863   94.422   2.6250 -5.317947 3.481072 
1 1 1    7   12   30 o  126.344   1.9537  158.891   4.6892  156.609   5.7687  163.337   8.0510  125.054   2.3065  127.633   3.1540 -2.578873 3.907334 
1 1 1    7   12   31 o  248.432   2.4091  623.851   10.887  630.704   12.979  607.583   19.997  250.914   2.5864  245.950   4.0653 4.964523 4.818301 
1 1 1    7   12   32 o  109.293   1.9857  119.577   4.3404  119.577   4.3404  ?   ?   109.293   1.9857  ?   ?       ?      ? 
1 1 1    7   12   33 o   93.780   1.9588   90.729   3.1353   93.263   3.6220   83.155   6.2617   96.524   1.8762   91.035   3.4392 5.489044 3.917695 
1 1 1    7   12   34 o   85.280   2.0285   72.601   2.9669   72.310   3.4066   73.517   6.0373   84.982   2.0043   85.578   3.5274 -0.5953369 4.057026 
1 1 1    7   12   35 o  156.806   1.8036  242.345   4.8542  238.605   5.5602  254.332   9.9536  154.387   1.8007  159.225   3.1257 -4.838089 3.607257 
1 1 1    7   12   36 o   54.084   2.8936   27.600   2.7786   25.681   3.2045   33.412   5.5778   50.592   3.1670   57.576   4.8438 -6.984711 5.787298 
1 1 1    7   12   37 o  106.435   1.8001  112.979   3.3846  112.348   3.9446  114.741   6.5905  105.930   1.8619  106.940   3.0814 -1.010132 3.600205 
1 1 1    7   12   38 o   39.527   3.8469   15.005   2.7268   14.098   3.1697   17.589   5.3481   37.426   4.2347   41.629   6.4235 -4.203537 7.693762 
1 1 1    7   12   39 o  123.831   1.7772  156.381   4.0053  160.366   4.7951  147.184   7.2849  126.550   1.8946  121.112   3.0075 5.437454 3.554487 
1 1 1    7   12   40 o   48.807   3.1017   22.968   2.7793   21.527   3.2819   26.621   5.2259   46.282   3.5456   51.332   5.0902 -5.050297 6.203376 
1 1 1    7   12   41 o   98.585   1.8514   95.189   3.2338   92.663   3.7568  102.413   6.3539   96.184   1.9529  100.987   3.1459 -4.803116 3.702772 
1 1 1    7   12   42 o   98.720   1.8880   97.744   3.4030   97.699   4.0559   97.851   6.2545   98.747   2.0537   98.692   3.1687 0.5486298E-01 3.776004 
1 1 1    7   12   43 o   54.677   2.8182   29.009   2.8254   27.450   3.3389   32.939   5.3023   52.263   3.1944   57.091   4.6438 -4.828331 5.636383 
1 1 1    7   12   44 o  146.234   1.7861  214.314   4.7344  214.023   5.6128  215.030   8.8146  146.160   1.9201  146.307   3.0124 -0.1466675 3.572269 
1 1 1    7   12   45 o  106.566   1.7898  113.902   3.4616  113.852   4.1083  114.026   6.4274  106.599   1.9270  106.533   3.0166 0.6579590E-01 3.579571 
1 1 1    7   12   46 f   32.303   4.5901   10.861   2.6905   10.815   3.2176   10.970   4.9055   32.656   4.9265   31.949   7.7463 0.7072563 9.180165 
1 1 1    7   12   47 o   31.605   4.5765   10.615   2.5702   10.841   3.0303   10.034   4.8519   32.703   4.6330   30.507   7.8938 2.196383 9.152947 
1 1 1    7   12   48 o   35.683   4.0747   12.160   2.7443   10.640   3.2926   15.618   4.9667   32.351   5.0889   39.014   6.3652 -6.663418 8.149444 
1 1 1    7   12   49 o   85.448   1.9299   70.070   2.9226   66.524   3.3790   80.603   5.8232   81.442   2.0745   89.454   3.2548 -8.012589 3.859742 
1 1 1    7   12   50 o   14.257   4.6431  -2.3733   2.6736  -2.3865   3.1121  -2.3361   5.2239   12.002   5.5384   16.513   7.4538 -4.511282 9.286181 
1 1 1    7   12   51 o   96.579   1.9066   95.053   3.1595   96.240   3.6448   91.467   6.3375   97.960   1.8603   95.198   3.3286 2.762100 3.813183 
1 1 1    7   12   52 o   30.627   4.7991   11.794   2.6765   13.921   3.1029   5.6133   5.2905   37.019   4.1910   24.236   8.6350 12.78243 9.598298 
1 1 1    7   12   53 o  107.255   1.8694  118.688   3.4142  121.441   3.9361  110.325   6.8609  110.027   1.7887  104.483   3.2833 5.544174 3.738883 
1 1 1    7   12   54 o   84.035   2.1993   72.647   3.1451   73.879   3.6197   68.848   6.3537   85.749   2.1106   82.320   3.8591 3.428268 4.398619 
1 1 1    7   12   55 o   63.337   2.8022   42.400   2.8970   43.671   3.2916   38.034   6.1019   65.854   2.4991   60.820   5.0164 5.033974 5.604440 
1 1 1    7   12   56 o   31.746   5.2856   11.023   2.9290   11.185   3.3268   10.461   6.1771   32.959   5.0469   30.533   9.2885 2.426054 10.57111 
1 1 1    7   12   57 o   64.078   3.1546   47.538   3.1037   51.587   3.5203   33.403   6.5774   71.552   2.4599   56.605   5.8099 14.94741 6.309249 
1 1 1    7   12   58 o   63.226   3.1314   42.869   3.1771   44.289   3.5936   37.786   6.7987   66.230   2.7130   60.222   5.6447 6.008308 6.262823 
1 1 1    7   12   59 o   92.779   2.3970   89.552   3.6606   91.328   4.1598   83.455   7.7071   95.270   2.1832   90.288   4.2680 4.981644 4.793972 
1 1 1    7   12   60 o   29.756   5.9571   9.4142   3.2515   8.9571   3.6770   11.054   6.9631   28.547   6.5719   30.965   9.9376 -2.417706 11.91414 
1 1 1    7   12   61 o   82.740   2.6602   72.588   3.6308   74.883   4.1446   65.017   7.5283   86.165   2.4050   79.315   4.7458 6.849556 5.320419 
1 1 1    7   12   62 o   38.034   5.5440   17.701   3.5711   19.424   4.1182   12.476   7.1706   43.392   4.7453   32.675   10.021 10.71706 11.08800 
1 1 1    7   12   63 o   51.626   4.0464   27.636   3.6178   27.385   4.1794   28.387   7.2253   51.736   4.0392   51.515   7.0128 0.2207146 8.092847 
1 1 1    7   12   64 o   25.140   6.4815   5.7690   3.8058   4.8085   4.4048   8.5974   7.5589   22.013   7.8755   28.268   10.296 -6.254551 12.96304 
1 1 1    7   12   65 o   69.372   3.2964   49.034   4.0148   48.197   4.6588   51.451   7.9142   68.793   3.3861   69.952   5.6568 -1.159431 6.592837 
1 1 1    7   12   66 o   82.335   3.1471   73.331   4.3838   76.669   5.0818   63.625   8.6668   86.932   2.9229   77.739   5.5743 9.192879 6.294134 
1 1 1    7   12   67 o   92.441   2.7870   86.641   4.4856   85.708   5.1870   89.407   8.9323   92.004   2.8189   92.877   4.8087 -0.8728256 5.574012 
1 1 1    7   12   68 o   37.675   6.1347   17.300   4.1406   18.437   4.7780   13.875   8.2972   41.777   5.7185   33.574   10.855 8.203140 12.26937 
1 1 1    7   12   69 o   29.676   6.7461   9.1058   4.0572   7.5821   4.6721   13.779   8.1820   25.898   8.1189   33.453   10.776 -7.554827 13.49218 
1 1 1    7   12   70 f   57.734   4.0401   34.075   4.0281   32.856   4.6204   37.936   8.2234   56.457   4.0920   59.012   6.9675 -2.555702 8.080252 
1 1 1    7   12   71 o   35.597   6.4114   13.930   4.1127   12.658   4.7406   17.801   8.2691   33.438   7.2909   37.757   10.548 -4.319286 12.82274 
1 1 1    7   12   72 o   20.266   6.5237  -1.0312   5.6977   0.9376   6.9018  -5.2443   10.096   20.198   8.8759   20.333   9.5631 -0.1342602 13.04738 
1 1 1    7   12   73 o   20.166   6.5735  -1.9147   5.8638   0.6165   6.8354  -8.9685   11.411   19.971   8.8025   20.360   9.7652 -0.3892765 13.14698 
1 1 1    7   12   74 o   67.526   5.6703   52.191   6.4918   51.574   7.4706   54.091   13.119   69.316   5.3888   65.736   9.9786 3.579559 11.34067 
1 1 1    7   12   75 o   43.703   12.407   27.920   11.351   27.920   11.351  ?   ?    43.703   12.407  ?   ?       ?      ? 
1 1 1    7   13    0 o  121.474   2.6044  144.624   5.2334  154.613   11.317  141.906   5.9024  123.942   4.5792  119.005   2.4823 -0.000000 0.000000 
1 1 1    7   13    1 o  105.547   2.0189  109.287   3.7129  106.967   4.2790  116.356   7.4693  103.374   2.0697  107.720   3.4670 -4.346100 4.037806 
1 1 1    7   13    2 o   47.546   1.7086   22.339   1.6140   25.879   2.4462   19.610   2.1479   50.838   2.4059   44.253   2.4268 6.584366 3.417275 
1 1 1    7   13    3 o  143.169   1.6462  205.203   4.7134  207.180   6.7158  203.285   6.6168  143.848   2.3344  142.490   2.3219 1.357574 3.292449 
1 1 1    7   13    4 o   80.175   2.2764   59.121   2.9817   55.627   3.3156   73.896   6.8178   74.541   2.2240   85.808   3.9727 -11.26652 4.552883 
1 1 1    7   13    5 o  141.709   1.6368  201.018   4.6385  197.266   6.5087  204.891   6.6122  140.365   2.3185  143.053   2.3111 -2.687851 3.273639 
1 1 1    7   13    6 o  109.321   1.5467  119.731   3.3789  116.976   4.8452  122.339   4.7144  108.093   2.2412  110.549   2.1323 -2.455864 3.093487 
1 1 1    7   13    7 o   29.347   3.7900   9.2846   2.0198   7.5720   3.4544   10.174   2.4897   26.853   6.4939   31.841   3.9096 -4.988031 7.579926 
1 1 1    7   13    8 o   88.066   1.2751   77.754   2.0911   77.998   2.5334   77.231   3.7040   88.296   1.4346   87.836   2.1085 0.4597321 2.550254 
1 1 1    7   13    9 o  155.395   1.4822  242.511   4.4211  244.568   5.5370  238.894   7.3437  156.330   1.7709  154.461   2.3772 1.869003 2.964338 
1 1 1    7   13   10 o   50.834   1.8067   26.825   1.6169   27.976   1.9054   23.864   3.0565   52.872   1.8019   48.795   3.1320 4.077118 3.613324 
1 1 1    7   13   11 o  171.939   1.5785  298.587   5.2536  306.852   6.6912  285.302   8.4831  175.096   1.9107  168.782   2.5130 6.313889 3.156931 
1 1 1    7   13   12 o   59.983   1.6099   35.146   1.8129   33.589   2.1890   38.548   3.2349   57.931   1.8893   62.036   2.6073 -4.105167 3.219867 
1 1 1    7   13   13 o   37.415   2.4698   12.684   1.7491   9.9873   2.1003   18.785   3.1592   31.560   3.3275   43.271   3.6505 -11.71080 4.939509 
1 1 1    7   13   14 o   73.524   1.4910   53.431   2.0655   52.124   2.5132   56.149   3.6255   72.170   1.7412   74.878   2.4209 -2.708542 2.982066 
1 1 1    7   13   15 o  101.629   1.4137   99.462   2.6490   93.776   3.1408  113.471   4.9301   96.806   1.6222  106.451   2.3157 -9.645432 2.827348 
1 1 1    7   13   16 o   77.480   2.3057   62.134   2.6065   63.075   2.8522   57.368   6.4193   79.388   1.7964   75.572   4.2472 3.815697 4.611443 
1 1 1    7   13   17 o   68.464   2.5676   44.468   2.5389   43.393   2.7454   50.815   6.6725   65.838   2.0849   71.091   4.6929 -5.252403 5.135226 
1 1 1    7   13   18 o  127.094   1.8305  162.556   3.4944  162.949   3.8379  160.647   8.4499  127.616   1.5037  126.572   3.3380 1.043724 3.661031 
1 1 1    7   13   19 o  106.181   1.9152  119.144   2.9874  122.318   3.2845  103.946   7.1882  110.567   1.4853  101.796   3.5307 8.771347 3.830394 
1 1 1    7   13   20 o  128.874   1.8145  167.389   3.6135  167.985   4.0006  164.749   8.4194  129.570   1.5438  128.179   3.2842 1.390976 3.629004 
1 1 1    7   13   21 o  171.741   2.0185  294.504   6.3224  292.971   7.5201  298.201   11.677  171.056   2.1981  172.426   3.3861 -1.370544 4.037035 
1 1 1    7   13   22 o  143.303   1.8039  201.183   4.0830  198.409   4.5311  213.162   9.4164  140.809   1.6089  145.798   3.2293 -4.988754 3.607873 
1 1 1    7   13   23 o  122.336   1.7994  146.239   3.4049  144.179   3.7546  155.779   8.0792  120.035   1.5640  124.636   3.2411 -4.600548 3.598723 
1 1 1    7   13   24 o  205.319   2.0650  422.304   7.1645  422.116   8.1785  422.924   14.856  205.346   1.9914  205.292   3.6182 0.5346680E-01 4.129992 
1 1 1    7   13   25 o  125.227   1.7951  153.985   3.5606  152.056   3.9562  162.209   8.1692  123.268   1.6047  127.185   3.2116 -3.916962 3.590150 
1 1 1    7   13   26 o  111.225   1.8591  123.562   3.2901  123.313   3.6702  124.585   7.4234  111.004   1.6532  111.446   3.3305 -0.4419937 3.718216 
1 1 1    7   13   27 o   34.490   4.7660   12.938   2.3836   13.267   2.6053   11.253   5.9046   36.355   3.5832   32.625   8.8329 3.729736 9.531985 
1 1 1    7   13   28 o   37.486   4.0148   12.060   2.4211   10.821   2.6601   18.042   5.8447   32.811   4.0536   42.162   6.9313 -9.350651 8.029638 
1 1 1    7   13   29 o   29.571   4.9933   8.7952   2.4813   8.6887   2.7672   9.2321   5.6048   29.371   4.7108   29.772   8.8057 -0.4007168 9.986574 
1 1 1    7   13   30 o   48.302   3.4288   24.466   2.5543   25.050   2.8429   22.017   5.8184   49.983   2.8439   46.620   6.2402 3.362431 6.857651 
1 1 1    7   13   31 o   91.384   2.0034   82.803   3.0526   82.055   3.4579   85.446   6.4982   90.527   1.9099   92.241   3.5224 -1.713196 4.006848 
1 1 1    7   13   32 f   75.746   2.2038   56.232   2.7921   55.165   3.1596   60.037   5.9651   74.214   2.1287   77.279   3.8595 -3.065697 4.407590 
1 1 1    7   13   33 o  142.870   1.7877  204.305   4.3881  204.026   5.0458  205.172   8.8884  142.756   1.7673  142.985   3.1082 -0.2289886 3.575475 
1 1 1    7   13   34 o   73.891   2.2495   53.414   2.8580   52.132   3.2704   57.558   5.8798   72.132   2.2669   75.649   3.8862 -3.517326 4.499054 
1 1 1    7   13   35 o  119.492   1.7937  142.587   3.7210  142.019   4.2980  144.285   7.4345  119.094   1.8045  119.889   3.1006 -0.7945099 3.587439 
1 1 1    7   13   36 o  112.690   1.7848  125.731   3.5027  124.110   4.0437  130.601   7.0097  111.327   1.8162  114.053   3.0730 -2.726158 3.569563 
1 1 1    7   13   37 o   74.026   2.2767   54.084   3.0353   52.865   3.5652   57.296   5.7862   72.609   2.4550   75.443   3.8348 -2.834244 4.553313 
1 1 1    7   13   38 o   36.057   4.6001   16.001   2.6513   18.332   3.0712   9.1832   5.2527   42.682   3.5978   29.431   8.4675 13.25096 9.200106 
1 1 1    7   13   39 o  138.213   1.7794  194.308   4.4650  198.173   5.3283  185.195   8.1818  140.648   1.8942  135.779   3.0129 4.869156 3.558871 
1 1 1    7   13   40 o   93.894   1.9038   89.265   3.1724   90.203   3.7225   86.774   6.0639   94.883   1.9616   92.904   3.2635 1.979599 3.807700 
1 1 1    7   13   41 o   88.406   1.9300   76.631   3.0575   74.437   3.5748   82.611   5.9012   86.177   2.0741   90.634   3.2555 -4.456200 3.860085 
1 1 1    7   13   42 o  116.559   1.7601  137.924   3.6235  139.741   4.2431  133.029   6.9639  118.097   1.7964  115.020   3.0273 3.076782 3.520159 
1 1 1    7   13   43 f   13.926   4.5335  -2.4241   2.6753  -2.0113   3.1720  -3.4416   4.9797   12.490   5.6950   15.362   7.0555 -2.871896 9.067096 
1 1 1    7   13   44 o   59.144   2.6282   36.414   2.7436   37.802   3.2350   32.857   5.1786   61.346   2.6367   56.942   4.5473 4.403553 5.256390 
1 1 1    7   13   45 o   26.730   4.6833   8.7296   2.7000   11.491   3.1964   1.8510   5.0446   33.638   4.7512   19.823   8.0721 13.81490 9.366590 
1 1 1    7   13   46 o   48.864   3.1268   24.299   2.7033   24.378   3.1628   24.084   5.2078   49.180   3.2155   48.547   5.3636 0.6332130 6.253617 
1 1 1    7   13   47 o   56.848   2.6808   32.004   2.7898   31.011   3.3091   34.444   5.1875   55.484   2.9820   58.212   4.4557 -2.728001 5.361506 
1 1 1    7   13   48 o  164.191   1.9054  272.040   5.6251  272.969   6.6424  269.684   10.577  164.921   2.0138  163.462   3.2353 1.458801 3.810854 
1 1 1    7   13   49 o   92.613   1.9850   86.642   3.2572   86.902   3.8119   85.937   6.2703   93.034   2.0486   92.192   3.4007 0.8418274 3.970060 
1 1 1    7   13   50 o  144.755   1.8439  211.196   4.5825  211.358   5.2722  210.696   9.2672  145.132   1.8163  144.378   3.2094 0.7534637 3.687700 
1 1 1    7   13   51 o   26.819   5.5975   7.4017   2.9073   6.9280   3.3635   8.8015   5.7817   25.255   6.5900   28.383   9.0500 -3.127979 11.19509 
1 1 1    7   13   52 f   30.443   5.2362   10.325   2.8638   10.742   3.2711   8.9558   5.9262   32.305   5.0627   28.581   9.1674 3.724566 10.47247 
1 1 1    7   13   53 o   51.414   3.5241   26.547   3.0500   25.980   3.4639   28.504   6.4345   50.616   3.4217   52.212   6.1619 -1.595440 7.048238 
1 1 1    7   13   54 o   40.850   4.5597   17.334   3.0034   16.941   3.3996   18.733   6.4109   40.701   4.1764   40.999   8.1068 -0.2982903 9.119353 
1 1 1    7   13   55 o   75.617   2.7230   59.102   3.2933   59.677   3.6952   56.883   7.2612   76.962   2.4007   74.273   4.8882 2.689308 5.445911 
1 1 1    7   13   56 o   59.491   3.3819   35.440   3.2837   34.701   3.6846   38.290   7.2387   58.524   3.1479   60.457   5.9867 -1.933243 6.763844 
1 1 1    7   13   57 o   91.005   2.4715   81.480   3.6716   79.493   4.1139   89.257   8.1395   88.814   2.3160   93.197   4.3668 -4.382462 4.942996 
1 1 1    7   13   58 o   39.233   5.5026   18.669   3.3488   19.796   3.7469   14.194   7.4659   43.905   4.2671   34.562   10.144 9.342720 11.00516 
1 1 1    7   13   59 o   45.042   5.4165   27.502   3.5376   31.235   4.0034   14.201   7.5564   55.387   3.6140   34.697   10.212 20.68986 10.83309 
1 1 1    7   13   60 o   29.205   6.2598   9.2003   3.4844   8.9826   3.9093   10.042   7.6843   28.477   6.9219   29.933   10.432 -1.456541 12.51958 
1 1 1    7   13   61 o   18.063   5.7079  -0.2738   3.5687   0.2751   4.0049  -2.3893   7.8625   16.116   6.9175   20.010   9.0813 -3.893585 11.41588 
1 1 1    7   13   62 f   81.090   2.8717   67.735   3.9546   67.963   4.5356   67.010   8.0765   81.937   2.7677   80.243   5.0325 1.693787 5.743390 
1 1 1    7   13   63 o   27.488   6.4057   8.4911   3.7692   8.7158   4.3125   7.7641   7.7570   27.709   7.5696   27.267   10.336 0.4424248 12.81137 
1 1 1    7   13   64 o   56.189   4.1656   34.065   3.9489   34.831   4.5481   31.717   7.9597   58.323   3.8991   54.055   7.3626 4.267502 8.331277 
1 1 1    7   13   65 o   20.993   6.2345  -0.1367   3.9277  -2.5361   4.4900   7.6838   8.1062   14.633   6.7120   27.353   10.508 -12.71995 12.46893 
1 1 1    7   13   66 o   63.645   3.6643   40.480   4.1034   38.454   4.7344   46.597   8.2264   61.220   3.8667   66.070   6.2255 -4.850330 7.328638 
1 1 1    7   13   67 o   23.214   6.3578   4.8835   3.8917   4.8433   4.5495   4.9933   7.5138   21.970   7.9895   24.459   9.8923 -2.489151 12.71568 
1 1 1    7   13   68 o   26.542   5.7994   8.6559   3.7081   11.272   4.3469   1.6659   7.1057   31.642   7.0515   21.442   9.2093 10.19956 11.59886 
1 1 1    7   13   69 o   25.050   6.6142   2.8530   4.7509  -2.9646   5.7890   14.854   8.3145   16.356   7.5501   33.745   10.862 -17.38855 13.22841 
1 1 1    7   13   70 o   59.112   4.8352   39.143   5.4264   39.890   6.7728   37.802   9.0686   60.924   5.5584   57.300   7.9133 3.624878 9.670346 
1 1 1    7   13   71 o   22.538   6.9280   0.4146   5.5682  -3.4949   6.7657   8.6215   9.8026   17.351   8.0675   27.726   11.265 -10.37558 13.85598 
1 1 1    7   13   72 o   35.794   7.8915   15.134   6.5477   7.1780   8.1176   29.948   11.077   25.632   10.317   45.956   11.944 -20.32440 15.78293 
1 1 1    7   14    0 o   53.845   6.6965   32.146   6.4101   26.338   9.0619   37.963   9.0686   47.763   10.905   59.927   7.7752 0.000000 0.000000 
1 1 1    7   14    1 o   57.083   4.0391   32.806   4.5778   27.711   6.3180   38.436   6.6422   52.398   6.0289   61.768   5.3767 -9.370106 8.078145 
1 1 1    7   14    2 o   59.784   5.5209   36.021   6.6011   36.021   6.6011  ?   ?    59.784   5.5209  ?   ?       ?      ? 
1 1 1    7   14    3 o  239.671   2.8365  576.805   13.596  576.589   19.272  577.020   19.184  239.623   4.0214  239.718   4.0013 -0.9458923E-01 5.672920 
1 1 1    7   14    4 o   97.700   3.7517   0.0000   0.0000  ?   ?    95.800   7.3307  ?   ?    97.700   3.7517      ?      ? 
1 1 1    7   14    5 o   87.350   2.8069   76.599   4.8976   71.564   6.8598   81.834   6.9946   84.414   4.0632   90.286   3.8736 -5.871834 5.613743 
1 1 1    7   14    6 o   88.425   2.7608   78.512   4.8818   77.470   6.9257   79.540   6.8824   87.838   3.9423   89.011   3.8660 -1.172752 5.521568 
1 1 1    7   14    7 f   62.916   3.7052   39.948   4.6532   41.805   6.4903   37.983   6.6747   64.441   5.0359   61.391   5.4362 3.049671 7.410316 
1 1 1    7   14    8 o  107.849   1.9566  116.022   3.2657  115.717   3.6117  117.387   7.6464  107.532   1.6794  108.166   3.5346 -0.6341248 3.913266 
1 1 1    7   14    9 o  175.249   2.0174  309.669   6.5042  312.640   7.8158  302.979   11.730  176.701   2.2116  173.798   3.3746 2.902496 4.034767 
1 1 1    7   14   10 o  100.201   1.9983   97.890   3.0457   96.464   3.3426  104.862   7.3927   98.178   1.7023  102.223   3.6160 -4.045128 3.996652 
1 1 1    7   14   11 o   82.002   2.2070   65.298   2.5077   64.504   2.6957   70.402   6.8354   80.284   1.6788   83.719   4.0824 -3.434937 4.414087 
1 1 1    7   14   12 o  162.761   1.8958  269.301   5.3258  273.228   6.1629  257.717   10.584  165.219   1.8651  160.302   3.3011 4.917267 3.791553 
1 1 1    7   14   13 o   58.518   1.3382   34.260   1.5661   34.260   1.5661  ?   ?    58.518   1.3382  ?   ?       ?      ? 
1 1 1    7   14   14 o   90.835   2.0324   85.284   2.2295   85.968   2.3571   79.474   6.8701   92.699   1.2713   88.971   3.8609 3.727928 4.064787 
1 1 1    7   14   15 o   48.902   3.0728   20.000   1.5768   19.386   1.6286   29.207   6.3053   44.009   1.8503   53.795   5.8605 -9.786083 6.145603 
1 1 1    7   14   16 o   27.646   4.8656   8.3173   1.5836   8.4728   1.6388   6.1252   6.1518   29.076   2.8181   26.215   9.3143 2.861395 9.731251 
1 1 1    7   14   17 o   49.015   3.3082   24.485   1.7223   24.542   1.7935   23.806   6.1744   49.517   1.8110   48.513   6.3637 1.004250 6.616333 
1 1 1    7   14   18 o  132.083   1.7796  180.366   3.6475  183.802   4.0598  165.985   8.3064  135.529   1.4978  128.637   3.2286 6.891525 3.559113 
1 1 1    7   14   19 o  110.099   1.9007  121.572   3.2911  121.624   3.6601  121.349   7.5209  110.237   1.6601  109.961   3.4198 0.2756729 3.801475 
1 1 1    7   14   20 o   96.589   1.9310   94.626   2.5908   95.067   2.7978   91.974   6.8631   97.470   1.4352   95.707   3.5854 1.763039 3.862022 
1 1 1    7   14   21 o   52.192   2.9808   25.766   2.0269   25.275   2.1524   29.616   6.0250   50.237   2.1423   54.148   5.5634 -3.911598 5.961596 
1 1 1    7   14   22 o  157.286   1.8319  247.408   4.6680  247.031   5.2402  248.858   10.274  157.100   1.6678  157.473   3.2621 -0.3740082 3.663713 
1 1 1    7   14   23 o  171.031   1.8764  292.450   5.2843  291.868   5.9666  294.565   11.379  170.753   1.7471  171.308   3.3213 -0.5552216 3.752814 
1 1 1    7   14   24 o   75.413   2.1573   50.273   2.4037   47.384   2.5958   67.645   6.3662   68.794   1.8866   82.032   3.8803 -13.23827 4.314638 
1 1 1    7   14   25 o   49.081   3.4484   27.508   2.2442   28.805   2.4336   20.140   5.8019   53.621   2.2692   44.541   6.5129 9.079182 6.896896 
1 1 1    7   14   26 o   57.278   2.7302   32.414   2.3013   32.145   2.5086   33.842   5.7809   56.646   2.2143   57.910   4.9913 -1.263924 5.460379 
1 1 1    7   14   27 o   54.834   2.9230   30.825   2.3645   31.106   2.5905   29.424   5.7879   55.716   2.3248   53.952   5.3639 1.763775 5.846037 
1 1 1    7   14   28 o   62.091   2.4821   34.958   2.4795   32.666   2.7395   45.346   5.8315   57.090   2.3993   67.092   4.3459 -10.00212 4.964178 
1 1 1    7   14   29 o  191.230   1.9802  368.766   6.4742  370.561   7.4399  363.166   13.141  192.353   1.9339  190.107   3.4561 2.245956 3.960374 
1 1 1    7   14   30 o  138.550   1.7568  191.129   4.0839  190.017   4.6416  194.943   8.5928  137.763   1.6846  139.338   3.0834 -1.575394 3.513629 
1 1 1    7   14   31 o  130.939   1.7400  168.726   3.8183  166.139   4.3278  177.812   8.1110  128.812   1.6799  133.066   3.0477 -4.253464 3.480039 
1 1 1    7   14   32 o   95.520   1.8751   89.948   2.9703   88.716   3.3538   94.432   6.3969   94.118   1.7817   96.923   3.3000 -2.805687 3.750230 
1 1 1    7   14   33 o   49.270   2.9607   21.618   2.5174   19.201   2.8415   30.435   5.4280   43.705   3.2508   54.835   4.9494 -11.13067 5.921493 
1 1 1    7   14   34 o   68.659   2.2936   47.135   2.7174   46.887   3.1289   47.896   5.4816   68.384   2.2877   68.934   3.9760 -0.5497208 4.587168 
1 1 1    7   14   35 o   73.825   2.1836   53.184   2.7502   51.798   3.1341   57.826   5.7343   71.883   2.1800   75.766   3.7842 -3.883034 4.367227 
1 1 1    7   14   36 o  101.071   1.8319  102.466   3.2120  102.397   3.7121  102.673   6.4076  101.097   1.8359  101.046   3.1706 0.5105591E-01 3.663826 
1 1 1    7   14   37 o  126.999   1.7571  162.464   3.8738  163.042   4.4833  160.759   7.6952  127.567   1.7572  126.431   3.0432 1.135727 3.514134 
1 1 1    7   14   38 o   40.407   3.7403   16.511   2.6091   16.405   3.0063   16.834   5.2520   40.324   3.7277   40.489   6.4857 -0.1652908 7.480647 
1 1 1    7   14   39 o   81.714   2.0504   66.437   2.9517   65.675   3.4305   68.609   5.7926   80.923   2.1196   82.504   3.5105 -1.580254 4.100815 
1 1 1    7   14   40 o   54.473   2.8104   28.940   2.7236   27.761   3.1632   32.319   5.3555   52.527   3.0110   56.419   4.7462 -3.892006 5.620739 
1 1 1    7   14   41 o   47.981   3.2703   23.983   2.7056   24.610   3.1422   22.183   5.3204   49.424   3.1789   46.539   5.7161 2.884865 6.540606 
1 1 1    7   14   42 o   31.101   4.8327   10.928   2.7016   11.868   3.1718   8.4432   5.1561   34.155   4.6433   28.047   8.4771 6.108019 9.665500 
1 1 1    7   14   43 o   99.996   1.9044  102.799   3.3870  105.561   3.9976   95.774   6.3759  102.575   1.9486   97.416   3.2725 5.159340 3.808730 
1 1 1    7   14   44 o   70.366   2.3748   50.043   2.9398   50.062   3.4251   49.988   5.7294   70.565   2.4269   70.168   4.0826 0.3963547 4.749523 
1 1 1    7   14   45 o   62.490   2.7592   42.067   3.0004   45.082   3.5483   34.503   5.6207   66.910   2.6515   58.070   4.8396 8.840767 5.518371 
1 1 1    7   14   46 o  123.021   1.8518  152.607   3.9671  152.777   4.5967  152.114   7.8531  123.375   1.8629  122.667   3.2010 0.7084045 3.703623 
1 1 1    7   14   47 o   36.914   4.6172   14.096   2.9031   13.666   3.3524   15.386   5.8049   36.543   4.5870   37.286   8.0145 -0.7430611 9.234328 
1 1 1    7   14   48 o   67.159   2.6784   44.278   3.1739   42.603   3.6720   49.227   6.3116   64.974   2.8257   69.344   4.5509 -4.370140 5.356832 
1 1 1    7   14   49 o   29.169   5.5604   9.3816   3.0023   9.4999   3.4357   8.9993   6.1748   29.708   5.9926   28.631   9.3682 1.076607 11.12089 
1 1 1    7   14   50 o   49.837   3.9595   28.402   3.1136   30.487   3.5503   21.458   6.4800   54.844   3.2367   44.830   7.2273 10.01422 7.918987 
1 1 1    7   14   51 o   85.689   2.4390   74.847   3.4906   75.084   3.9719   74.045   7.3155   86.353   2.2998   85.026   4.3019 1.326256 4.878034 
1 1 1    7   14   52 o   21.823   5.9787   3.4291   3.1277   2.8956   3.5007   5.5396   6.9629   18.530   6.9649   25.117   9.7197 -6.586950 11.95749 
1 1 1    7   14   53 o   55.917   3.5523   31.466   3.2572   30.786   3.6616   34.044   7.1296   55.054   3.3255   56.781   6.2782 -1.726395 7.104530 
1 1 1    7   14   54 o   37.884   5.1942   13.933   3.2109   12.572   3.5883   19.400   7.1923   34.776   5.1592   40.992   9.0168 -6.216824 10.38844 
1 1 1    7   14   55 o   57.625   3.6667   33.935   3.3968   33.563   3.8020   35.407   7.5619   57.487   3.3068   57.764   6.5455 -0.2767982 7.333414 
1 1 1    7   14   56 o   67.080   3.3430   47.435   3.6250   48.233   4.0931   44.532   7.8061   69.030   2.9647   65.131   5.9927 3.899895 6.685930 
1 1 1    7   14   57 o   41.565   5.6256   21.017   3.6173   22.332   4.0646   16.009   7.9314   46.604   4.3608   36.526   10.372 10.07843 11.25120 
1 1 1    7   14   58 o   18.489   5.8431  -0.4675   3.6831  -0.4479   4.1447  -0.5410   8.0313   15.692   6.8870   21.287   9.4412 -5.594741 11.68619 
1 1 1    7   14   59 o   51.839   4.3446   26.455   4.0358   24.029   4.6721   33.587   8.0103   48.081   4.8585   55.596   7.2041 -7.514462 8.689281 
1 1 1    7   14   60 o   81.802   3.1615   74.589   4.3425   80.444   5.0697   58.459   8.4149   89.094   2.8451   74.510   5.6468 14.58318 6.323073 
1 1 1    7   14   61 o   85.755   2.9612   75.305   4.3283   75.052   4.9641   76.107   8.8398   86.066   2.8839   85.443   5.1729 0.6229935 5.922449 
1 1 1    7   14   62 o   23.372   6.2896   5.2850   3.8324   6.0604   4.3972   2.8345   7.8171   23.619   7.9055   23.125   9.7848 0.4948044 12.57928 
1 1 1    7   14   63 o   55.702   4.1216   31.844   4.0051   30.791   4.6202   35.028   8.0334   54.645   4.2275   56.760   7.0767 -2.114544 8.243229 
1 1 1    7   14   64 o   46.770   5.0769   24.858   3.8898   25.598   4.5069   22.696   7.7017   49.665   4.5373   43.875   9.0837 5.789856 10.15384 
1 1 1    7   14   65 o   79.061   2.9197   63.979   3.9801   63.526   4.5862   65.358   8.0109   79.102   2.8989   79.020   5.0689 0.8134460E-01 5.839311 
1 1 1    7   14   66 o   20.011   6.3527  -0.5250   5.2536   0.4339   6.7566  -1.9912   8.3546   19.831   8.7449   20.191   9.2171 -0.3601780 12.70540 
1 1 1    7   14   67 o   50.638   5.6164   30.843   5.1466   33.951   6.4900   25.577   8.4480   56.039   5.7906   45.237   9.6253 10.80212 11.23284 
1 1 1    7   14   68 o   45.419   6.2391   24.472   5.3052   23.921   6.5852   25.491   8.9551   46.200   7.1269   44.637   10.243 1.562599 12.47816 
1 1 1    7   14   69 o   56.650   5.6008   37.470   6.2106   38.135   8.0992   36.521   9.6758   58.172   6.9615   55.128   8.7758 3.043808 11.20160 
1 1 1    7   14   70 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    7   15    0 o   53.889   5.9902   30.883   6.0762   29.902   8.3813   31.970   8.8217   52.911   8.4446   54.867   8.4982 -0.000000 0.000000 
1 1 1    7   15    1 o   34.082   6.0853   12.441   4.2401   8.7140   6.0824   15.965   5.9140   29.268   9.2773   38.895   7.8775 -9.627552 12.17060 
1 1 1    7   15    2 o   98.570   2.4700   97.512   4.8666   96.526   6.7567   98.576   7.0154   98.058   3.4453   99.083   3.5402 -1.025070 4.939935 
1 1 1    7   15    3 o  106.233   2.3667  113.038   5.0233  119.680   7.2901  107.034   6.9315  109.199   3.3380  103.267   3.3561 5.931992 4.733446 
1 1 1    7   15    4 o   24.140   6.3415   4.3451   4.1994   1.8141   5.9215   6.9061   5.9565   21.358   8.7294   26.923   9.2010 -5.565283 12.68310 
1 1 1    7   15    5 o   41.347   5.3155   17.765   4.2612   14.080   5.9178   21.732   6.1410   36.410   8.3070   46.283   6.6342 -9.872303 10.63105 
1 1 1    7   15    6 o   78.856   2.8636   62.513   4.5157   63.041   6.4404   62.002   6.3333   79.181   4.0669   78.530   4.0324 0.6516113 5.727126 
1 1 1    7   15    7 o   68.457   3.2587   47.292   4.4516   50.388   6.2513   44.106   6.3406   70.755   4.4176   66.160   4.7919 4.594902 6.517458 
1 1 1    7   15    8 o  147.094   2.2292  217.057   6.5575  219.855   9.3457  214.343   9.2034  148.028   3.1567  146.161   3.1484 1.866165 4.458400 
1 1 1    7   15    9 o  183.788   2.3877  339.017   8.7756  343.936   12.518  334.264   12.306  185.097   3.3815  182.478   3.3718 2.619110 4.775319 
1 1 1    7   15   10 o  123.173   2.2296  152.052   5.4890  159.464   7.9101  145.168   7.6232  126.067   3.1373  120.279   3.1689 5.787895 4.459209 
1 1 1    7   15   11 o  126.730   2.2157  161.129   5.6147  165.714   7.9874  156.650   7.8942  128.516   3.1075  124.945   3.1591 3.571320 4.431326 
1 1 1    7   15   12 o   99.064   1.8740   97.336   2.8811   96.733   3.1863  100.039   6.7468   98.308   1.6205   99.821   3.3795 -1.512772 3.747933 
1 1 1    7   15   13 o   58.046   2.6583   31.813   1.8634   31.318   1.9589   36.515   6.0398   55.932   1.7512   60.160   5.0198 -4.227352 5.316526 
1 1 1    7   15   14 o  104.557   1.8975  115.889   3.2824  121.392   3.7636   98.402   6.7090  110.120   1.7088   98.994   3.3886 11.12618 3.795094 
1 1 1    7   15   15 o  147.447   1.8395  220.419   4.8912  223.780   5.8033  212.177   9.0885  149.490   1.9410  145.404   3.1253 4.085861 3.678981 
1 1 1    7   15   16 o   94.169   1.8359   90.683   2.2083   91.231   2.3516   86.592   6.4235   95.488   1.2314   92.849   3.4591 2.639397 3.671745 
1 1 1    7   15   17 o  113.394   1.7354  131.590   2.8460  132.843   3.1033  124.962   7.1382  115.218   1.3467  111.571   3.1990 3.647217 3.470886 
1 1 1    7   15   18 o  127.083   1.7089  159.696   3.2259  158.642   3.5254  165.123   7.9981  125.906   1.4000  128.260   3.1179 -2.354431 3.417812 
1 1 1    7   15   19 o  191.018   1.9384  367.978   6.2222  369.703   7.0954  362.232   12.947  192.147   1.8463  189.888   3.4090 2.259064 3.876877 
1 1 1    7   15   20 o  138.881   1.4964  193.055   4.1564  193.055   4.1564  ?   ?   138.881   1.4964  ?   ?       ?      ? 
1 1 1    7   15   21 o   43.846   3.5389   20.392   1.8196   20.634   1.9194   18.246   5.7157   45.382   2.1148   42.310   6.7545 3.071857 7.077834 
1 1 1    7   15   22 o   92.586   1.8455   84.184   2.4691   83.401   2.6793   88.599   6.3596   91.281   1.4676   93.891   3.3867 -2.610100 3.690998 
1 1 1    7   15   23 o  111.630   1.7434  128.301   3.0114  130.320   3.3463  119.701   6.9066  114.102   1.4664  109.158   3.1636 4.943703 3.486887 
1 1 1    7   15   24 o   31.207   4.6185   11.087   2.0079   11.496   2.1642   8.5560   5.3827   33.823   3.1992   28.592   8.6653 5.231596 9.236976 
1 1 1    7   15   25 o   74.743   2.1393   57.765   2.3560   58.592   2.5837   53.687   5.7389   76.492   1.6889   72.994   3.9311 3.497757 4.278531 
1 1 1    7   15   26 o  101.655   1.7971  105.536   2.8968  106.770   3.2396  100.611   6.4706  103.266   1.5686  100.044   3.2339 3.222176 3.594198 
1 1 1    7   15   27 o   79.854   1.9871   63.788   2.4851   63.646   2.7587   64.395   5.7236   79.719   1.7303   79.990   3.5777 -0.2714005 3.974141 
1 1 1    7   15   28 o  115.292   1.6981  133.330   3.2252  133.343   3.6444  133.284   6.9265  115.401   1.5790  115.183   3.0068 0.2182236 3.396173 
1 1 1    7   15   29 o   30.782   4.5323   9.8711   2.2050   9.8861   2.4492   9.8068   5.0658   31.312   3.9110   30.252   8.1774 1.059935 9.064520 
1 1 1    7   15   30 o   20.995   5.1358   3.7703   2.2249   3.4830   2.4849   4.9317   4.9963   18.618   5.9327   23.372   8.3850 -4.754034 10.27159 
1 1 1    7   15   31 o   33.700   4.2876   12.016   2.2539   12.140   2.5237   11.524   5.0101   34.698   3.6366   32.701   7.7658 1.997391 8.575105 
1 1 1    7   15   32 o   67.059   2.2206   44.174   2.4635   43.359   2.7762   47.192   5.3425   65.754   2.1110   68.364   3.9074 -2.609344 4.441216 
1 1 1    7   15   33 o  131.333   1.7330  171.941   3.8256  170.924   4.3516  175.400   8.0269  130.621   1.6657  132.045   3.0395 -1.424026 3.465973 
1 1 1    7   15   34 o   60.373   2.5215   37.184   2.4752   37.495   2.7903   36.034   5.3621   61.126   2.2824   59.621   4.4968 1.504990 5.042906 
1 1 1    7   15   35 o   15.366   4.7517  -0.0873   2.3610   0.1755   2.6667  -1.0404   5.0781   13.482   5.7104   17.249   7.5964 -3.766963 9.503350 
1 1 1    7   15   36 o   18.178   5.0996   1.5709   2.3568   0.9781   2.6620   3.7204   5.0690   14.532   5.8835   21.824   8.3311 -7.292209 10.19920 
1 1 1    7   15   37 o   65.392   2.3461   44.109   2.5746   44.956   2.9467   41.379   5.2929   66.914   2.2019   63.869   4.1435 3.044209 4.692244 
1 1 1    7   15   38 o   73.704   2.1715   52.725   2.7312   50.944   3.1082   58.760   5.7212   71.225   2.1820   76.182   3.7550 -4.957169 4.342908 
1 1 1    7   15   39 o   85.143   1.9890   71.758   2.8926   70.613   3.3064   75.494   5.9715   83.879   1.9709   86.406   3.4555 -2.526527 3.978042 
1 1 1    7   15   40 o   18.136   5.1012   2.1790   2.5100   2.4875   2.8809   1.2068   5.1135   17.170   6.3450   19.101   7.9893 -1.930565 10.20240 
1 1 1    7   15   41 o   15.611   4.8399  -0.2001   2.5891   0.0994   2.9961  -1.0830   5.1448   14.066   6.0084   17.156   7.5894 -3.089992 9.679889 
1 1 1    7   15   42 o   83.062   2.1100   68.778   3.0206   67.919   3.4708   71.459   6.1327   82.210   2.1109   83.914   3.6542 -1.703735 4.220050 
1 1 1    7   15   43 o   21.900   5.3759   2.8413   2.7222   0.7570   3.1444   9.0773   5.4390   15.148   6.2958   28.653   8.7158 -13.50475 10.75186 
1 1 1    7   15   44 o   32.476   5.0305   10.757   2.8435   9.9137   3.2771   13.325   5.7203   30.493   5.5813   34.460   8.3710 -3.967184 10.06107 
1 1 1    7   15   45 o   46.571   3.7122   21.938   2.9742   21.456   3.4117   23.465   6.0710   45.921   3.7147   47.221   6.4283 -1.300148 7.424441 
1 1 1    7   15   46 o   34.038   5.2527   13.664   2.9516   14.481   3.3201   10.581   6.4458   37.575   4.4180   30.502   9.5313 7.073112 10.50540 
1 1 1    7   15   47 o   58.612   3.2669   35.047   3.1342   34.857   3.5333   35.749   6.7885   58.696   3.0098   58.529   5.7993 0.1675835 6.533823 
1 1 1    7   15   48 o   56.100   3.4662   30.077   3.2618   28.214   3.6674   37.130   7.1361   52.689   3.4802   59.512   5.9956 -6.822517 6.932424 
1 1 1    7   15   49 o   61.937   3.3138   38.417   3.3508   37.575   3.7597   41.669   7.3886   60.878   3.0879   62.997   5.8642 -2.119053 6.627537 
1 1 1    7   15   50 o   55.624   3.7847   31.419   3.4073   30.833   3.8163   33.721   7.5645   55.039   3.4670   56.210   6.7288 -1.171474 7.569464 
1 1 1    7   15   51 o   70.962   3.1068   49.565   3.5500   48.128   3.9563   55.499   8.0421   68.975   2.8679   72.948   5.5122 -3.973137 6.213647 
1 1 1    7   15   52 o   50.032   4.9148   28.452   3.5369   29.345   3.9242   24.586   8.1641   53.675   3.6556   46.389   9.1246 7.285240 9.829664 
1 1 1    7   15   53 o   53.951   4.2715   28.379   3.6217   27.025   3.9934   34.653   8.5967   51.413   3.8836   56.489   7.6092 -5.075176 8.543019 
1 1 1    7   15   54 o   24.051   6.2710   5.8431   3.5905   6.6090   3.9657   2.3601   8.4568   24.467   7.4422   23.635   10.095 0.8313637 12.54206 
1 1 1    7   15   55 o  101.804   2.6275  107.058   4.2063  107.752   4.6908  104.210   9.5027  103.365   2.2691  100.242   4.7399 3.122978 5.254996 
1 1 1    7   15   56 o   89.350   2.7386   81.481   3.9966   81.209   4.5038   82.490   8.6692   89.640   2.5121   89.060   4.8671 0.5797882 5.477168 
1 1 1    7   15   57 o   47.644   4.9895   24.260   3.7475   23.915   4.2210   25.545   8.1433   48.180   4.3805   47.108   8.9661 1.071911 9.978977 
1 1 1    7   15   58 o   35.766   5.8994   16.182   3.8114   17.867   4.3563   10.680   7.8700   41.310   5.2727   30.223   10.555 11.08701 11.79870 
1 1 1    7   15   59 o   34.195   5.9375   14.411   3.7506   15.600   4.2806   10.483   7.7820   38.473   5.5631   29.916   10.491 8.556599 11.87495 
1 1 1    7   15   60 o   47.553   5.1916   26.733   3.9053   28.375   4.5003   21.725   7.8586   52.410   4.2934   42.696   9.4539 9.714226 10.38316 
1 1 1    7   15   61 o   18.524   5.7470   0.4012   3.8497   1.7544   4.4578  -3.5683   7.6350   18.214   7.5286   18.834   8.6852 -0.6201286 11.49405 
1 1 1    7   15   62 o   39.814   5.8932   17.812   4.3352   16.492   5.2966   20.489   7.5458   38.300   7.1798   41.327   9.3471 -3.027096 11.78635 
1 1 1    7   15   63 o   58.973   4.6078   38.428   5.2630   38.567   6.6984   38.203   8.5080   59.844   5.5966   58.103   7.3215 1.740955 9.215555 
1 1 1    7   15   64 o   25.270   7.0311   6.2954   5.0650   4.7113   6.3573   9.0485   8.3813   22.800   9.1494   27.741   10.679 -4.941303 14.06215 
1 1 1    7   15   65 o   23.114   6.8632   3.8131   5.2479   2.1001   6.6868   6.5602   8.4680   20.737   8.9209   25.490   10.432 -4.753435 13.72630 
1 1 1    7   15   66 o   53.221   5.5588   32.246   5.8563   27.329   7.7070   38.963   9.0085   48.424   7.9579   58.019   7.7634 -9.595036 11.11753 
1 1 1    7   16    0 o   15.761   7.1690  -2.2849   5.6066 -10.8503   8.2278   5.1402   7.6606   11.568   8.3136   19.954   11.682 0.000000 0.000000 
1 1 1    7   16    1 o   25.885   6.1435   6.2147   3.9170   3.1016   5.5387   9.3295   5.5402   22.004   8.6370   29.766   8.7392 -7.762459 12.28707 
1 1 1    7   16    2 o   59.604   3.4619   35.957   4.1173   33.258   5.8345   38.634   5.8111   57.348   5.0869   61.860   4.6970 -4.512348 6.923755 
1 1 1    7   16    3 o  119.078   2.1995  142.336   5.2362  148.070   7.4828  136.834   7.3299  121.432   3.0810  116.725   3.1398 4.707359 4.399025 
1 1 1    7   16    4 f   37.594   5.3820   15.108   3.9912   22.217   5.7201   8.3635   5.5717   46.751   6.1176   28.437   8.8566 18.31442 10.76402 
1 1 1    7   16    5 o   88.950   2.4826   79.528   4.4157   77.844   6.1808   81.283   6.3108   87.989   3.5123   89.912   3.5095 -1.922852 4.965109 
1 1 1    7   16    6 o   46.577   4.5057   22.740   3.9618   29.040   5.6244   16.537   5.5815   53.558   5.2508   39.597   7.3237 13.96137 9.011479 
1 1 1    7   16    7 o   50.346   3.9647   25.744   3.9865   26.820   5.5776   24.622   5.6999   51.446   5.4209   49.247   5.7871 2.198578 7.929490 
1 1 1    7   16    8 o   27.941   6.2520   8.0156   3.9155   8.5315   5.5390   7.5004   5.5357   28.630   8.8132   27.252   8.8701 1.378098 12.50405 
1 1 1    7   16    9 o   21.268   6.0119   2.4419   3.8747   1.6781   5.3625   3.2764   5.6050   20.287   8.3019   22.249   8.6977 -1.961796 12.02380 
1 1 1    7   16   10 o   67.095   3.0105   45.324   4.0326   41.659   5.5863   49.312   5.8271   64.256   4.3469   69.934   4.1661 -5.678467 6.021010 
1 1 1    7   16   11 o   79.346   2.6526   63.263   4.2048   59.431   5.8136   67.467   6.0889   76.827   3.7836   81.866   3.7189 -5.039001 5.305230 
1 1 1    7   16   12 o   59.079   3.3248   35.254   3.9265   33.719   5.4757   36.879   5.6335   57.751   4.7408   60.408   4.6629 -2.656971 6.649679 
1 1 1    7   16   13 o   50.200   3.8187   25.601   3.8277   27.017   5.3814   24.151   5.4456   51.632   5.2114   48.768   5.5831 2.863609 7.637393 
1 1 1    7   16   14 o   54.141   3.6343   30.064   3.8790   34.987   5.4039   24.832   5.5713   58.840   4.5920   49.441   5.6343 9.399265 7.268561 
1 1 1    7   16   15 o   73.631   2.2467   60.745   2.2624   63.463   2.4643   46.168   5.7073   79.616   1.5476   67.646   4.2185 11.96938 4.493408 
1 1 1    7   16   16 o   42.766   3.4805   19.754   1.8001   20.102   1.9093   16.970   5.4004   44.784   2.1317   40.748   6.6266 4.036491 6.961033 
1 1 1    7   16   17 o   55.135   2.6081   28.116   1.9608   27.271   2.0936   34.153   5.5949   52.168   2.0066   58.101   4.8148 -5.932693 5.216197 
1 1 1    7   16   18 o  123.417   1.8093  156.189   4.1719  162.834   5.1248  143.134   7.1830  127.474   2.0102  119.360   3.0090 8.113342 3.618648 
1 1 1    7   16   19 o   40.175   3.1853   12.946   1.3560   12.433   1.3998   20.766   5.4630   35.223   1.9871   45.127   6.0528 -9.904045 6.370668 
1 1 1    7   16   20 o   65.783   2.2650   45.054   1.7460   45.428   1.8395   41.655   5.5462   67.365   1.3653   64.201   4.3194 3.163383 4.530039 
1 1 1    7   16   21 o  101.831   1.7284  105.454   2.5245  106.069   2.7453  102.084   6.4249  102.935   1.3335  100.728   3.1892 2.206665 3.456787 
1 1 1    7   16   22 o  108.809   1.7037  118.995   2.7455  119.078   3.0038  118.573   6.7669  109.058   1.3772  108.560   3.1166 0.4978256 3.407348 
1 1 1    7   16   23 o  122.265   1.6718  151.708   3.1906  152.742   3.5463  147.315   7.3089  123.507   1.4357  121.021   3.0197 2.485901 3.343578 
1 1 1    7   16   24 o   76.149   1.9915   57.085   2.1534   56.591   2.3285   60.002   5.6606   75.169   1.5488   77.129   3.6696 -1.960052 3.983028 
1 1 1    7   16   25 o   64.232   2.2625   41.253   2.0835   41.132   2.2609   41.933   5.3664   64.070   1.7644   64.394   4.1668 -0.3243103 4.524987 
1 1 1    7   16   26 o   75.324   2.0110   56.865   2.2761   56.771   2.4982   57.322   5.5229   75.277   1.6593   75.372   3.6638 -0.9481049E-01 4.022030 
1 1 1    7   16   27 o   66.993   2.1635   43.558   2.1652   42.770   2.3638   47.663   5.3977   65.323   1.8093   68.663   3.9306 -3.339401 4.327011 
1 1 1    7   16   28 o   86.787   1.8074   72.331   2.4616   70.380   2.7186   81.212   5.7999   83.810   1.6219   89.765   3.2306 -5.955719 3.614854 
1 1 1    7   16   29 o   50.911   2.7268   25.727   2.1639   25.433   2.3944   27.037   5.0551   50.318   2.3793   51.505   4.9073 -1.187759 5.453699 
1 1 1    7   16   30 o   31.749   4.2678   9.8202   2.1958   9.2614   2.4595   12.015   4.8743   30.224   4.0688   33.274   7.5033 -3.049980 8.535543 
1 1 1    7   16   31 o   17.288   4.7658   2.2347   2.1841   2.9844   2.4375  -0.8182   4.9188   17.506   5.8860   17.070   7.4971 0.4362526 9.531601 
1 1 1    7   16   32 o   88.936   1.8381   78.097   2.6736   77.024   3.0034   82.197   5.8691   87.645   1.7134   90.226   3.2525 -2.580811 3.676163 
1 1 1    7   16   33 o   42.879   3.2605   18.061   2.3225   17.522   2.6169   20.060   5.0402   41.661   3.1407   44.097   5.7149 -2.436100 6.521073 
1 1 1    7   16   34 f  108.109   1.7484  115.228   3.1165  113.446   3.5100  121.864   6.7739  106.362   1.6500  109.857   3.0830 -3.494308 3.496817 
1 1 1    7   16   35 f  104.911   1.7762  109.096   3.0906  107.766   3.4917  113.909   6.6414  103.652   1.6843  106.170   3.1277 -2.517731 3.552430 
1 1 1    7   16   36 o   55.118   2.7006   29.939   2.4349   29.270   2.7314   32.528   5.3738   53.910   2.5333   56.326   4.7703 -2.415577 5.401242 
1 1 1    7   16   37 o   38.942   3.5926   13.151   2.4160   11.093   2.7161   20.949   5.2878   32.990   4.1165   44.894   5.8892 -11.90329 7.185290 
1 1 1    7   16   38 o   16.581   5.0139   0.0670   2.4623  -0.5262   2.7750   2.2633   5.3394   12.831   5.6333   20.331   8.2961 -7.500113 10.02790 
1 1 1    7   16   39 o   30.661   4.9116   9.9773   2.5589   9.8783   2.8908   10.336   5.5004   31.017   4.6601   30.304   8.6475 0.7127361 9.823228 
1 1 1    7   16   40 o   75.585   2.2958   57.202   2.8165   56.696   3.1602   59.155   6.2105   75.080   2.1045   76.090   4.0810 -1.010185 4.591694 
1 1 1    7   16   41 o   42.971   4.0785   20.214   2.6952   20.756   3.0398   18.219   5.8279   45.226   3.3607   40.716   7.4326 4.509678 8.157078 
1 1 1    7   16   42 o   43.058   3.9185   19.390   2.7602   19.483   3.1216   19.058   5.9095   43.780   3.5651   42.337   6.9791 1.442661 7.836975 
1 1 1    7   16   43 o   40.460   4.0773   15.345   2.8425   13.815   3.2151   20.824   6.0838   36.691   4.3813   44.229   6.8776 -7.537811 8.154552 
1 1 1    7   16   44 o   37.423   4.9409   15.373   2.9627   15.482   3.3458   14.979   6.3768   38.825   4.3088   36.022   8.8930 2.802452 9.881883 
1 1 1    7   16   45 o   37.283   5.0352   14.361   3.0901   13.683   3.4918   16.811   6.6359   36.373   4.8001   38.194   8.8527 -1.820946 10.07033 
1 1 1    7   16   46 o   40.303   4.7846   15.942   3.1847   14.621   3.5937   20.777   6.8732   37.631   4.7749   42.974   8.2928 -5.343643 9.569233 
1 1 1    7   16   47 f   55.641   3.7646   32.422   3.3065   32.599   3.6944   31.709   7.4119   56.681   3.2590   54.600   6.7874 2.080486 7.529278 
1 1 1    7   16   48 o   39.906   5.5472   17.823   3.3817   17.959   3.7455   17.224   7.8660   41.773   4.4832   38.040   10.148 3.732822 11.09446 
1 1 1    7   16   49 o   70.196   3.4825   51.598   3.7025   51.896   4.0873   50.233   8.7416   71.597   2.8544   68.796   6.3533 2.801285 6.965056 
1 1 1    7   16   50 o   43.403   5.5900   19.072   3.7715   17.861   4.1731   24.470   8.8118   41.440   5.0351   45.365   9.9820 -3.925205 11.17999 
1 1 1    7   16   51 o   91.277   2.9255   82.579   4.3728   80.297   4.9046   91.424   9.6550   89.036   2.7543   93.519   5.1621 -4.483208 5.850907 
1 1 1    7   16   52 o   24.380   6.4471   6.0282   3.9427   7.0029   4.4196   2.2293   8.7256   25.082   7.9032   23.678   10.188 1.403763 12.89428 
1 1 1    7   16   53 o   36.820   5.6135   20.336   3.8638   24.642   4.3435   4.0055   8.4582   48.881   4.4429   24.759   10.310 24.12182 11.22693 
1 1 1    7   16   54 o   86.592   2.8504   73.402   4.1199   70.546   4.6435   83.968   8.9306   83.439   2.7826   89.745   4.9756 -6.306435 5.700784 
1 1 1    7   16   55 o   21.249   6.2090   2.1975   3.7518   1.1301   4.3111   5.5294   7.6171   17.392   7.3082   25.106   10.040 -7.713402 12.41808 
1 1 1    7   16   56 o   54.277   4.0609   31.551   3.7640   31.924   4.3468   30.430   7.5249   55.745   3.8988   52.808   7.1248 2.937767 8.121835 
1 1 1    7   16   57 o   17.337   5.3260  -0.4174   3.6651   2.8363   4.2853  -9.2819   7.0733   19.185   7.5759   15.489   7.4881 3.695664 10.65207 
1 1 1    7   16   58 o   56.043   3.8584   31.480   4.1235   27.911   5.0129   38.950   7.2512   51.697   4.8484   60.390   6.0037 -8.693577 7.716901 
1 1 1    7   16   59 o   36.048   6.6219   16.319   4.7587   16.625   6.0961   15.842   7.6139   37.200   8.3929   34.896   10.245 2.304714 13.24387 
1 1 1    7   16   60 o   35.598   6.6683   16.262   4.8203   17.734   6.1212   13.860   7.8207   38.648   8.1711   32.548   10.540 6.100620 13.33669 
1 1 1    7   16   61 o   24.697   6.8273   6.4511   4.8894   7.5358   6.1410   4.5730   8.0810   25.538   9.2828   23.855   10.014 1.683781 13.65461 
1 1 1    7   16   62 o   35.352   6.7827   16.908   5.1373   20.379   6.5803   11.491   8.2211   41.152   8.2862   29.553   10.741 11.59866 13.56548 
1 1 1    7   16   63 o   28.570   12.497   8.5147   13.553   8.5147   13.553  ?   ?    28.570   12.497  ?   ?       ?      ? 
1 1 1    7   17    0 o   61.702   4.6582   39.460   5.6024   44.262   8.4547   35.700   7.4804   65.111   6.6158   58.293   6.5595 0.000000 0.000000 
1 1 1    7   17    1 f   48.790   3.9574   24.299   3.8519   22.190   5.4162   26.458   5.4790   46.609   5.8103   50.972   5.3745 -4.363010 7.914858 
1 1 1    7   17    2 o   51.333   3.7879   27.042   3.8360   21.955   5.4125   32.176   5.4375   46.357   5.8379   56.308   4.8283 -9.951641 7.575817 
1 1 1    7   17    3 o   87.788   2.4199   77.628   4.2483   75.937   5.9668   79.366   6.0500   86.816   3.4365   88.760   3.4081 -1.943916 4.839867 
1 1 1    7   17    4 o  101.792   2.2162  104.269   4.5115  105.475   6.3795  103.061   6.3810  102.385   3.1154  101.199   3.1527 1.185928 4.432332 
1 1 1    7   17    5 o   87.420   2.4260   76.944   4.2396   75.430   5.8842   78.579   6.1136   86.532   3.4000   88.307   3.4615 -1.775459 4.852077 
1 1 1    7   17    6 o   74.804   2.7002   56.485   4.0327   52.201   5.6544   60.920   5.7530   71.895   3.9324   77.712   3.7015 -5.816154 5.400460 
1 1 1    7   17    7 o   97.602   2.3014   95.879   4.4918   94.002   6.2889   97.833   6.4177   96.628   3.2542   98.577   3.2552 -1.949150 4.602844 
1 1 1    7   17    8 o   82.513   2.5036   68.647   4.1284   72.053   5.8595   65.290   5.8176   84.560   3.4647   80.466   3.6150 4.093788 5.007186 
1 1 1    7   17    9 o   60.582   3.2328   37.305   3.9014   40.862   5.4967   33.694   5.5384   63.543   4.3251   57.621   4.8058 5.922096 6.465504 
1 1 1    7   17   10 o   58.315   3.3150   34.487   3.8660   34.482   5.4320   34.492   5.5033   58.316   4.6574   58.314   4.7187 0.2281189E-02 6.630087 
1 1 1    7   17   11 o   80.291   2.5350   65.037   4.0684   66.341   5.6948   63.678   5.8141   81.127   3.5098   79.455   3.6588 1.671715 5.070033 
1 1 1    7   17   12 o  122.663   2.1114  151.376   5.1787  154.217   7.2992  148.497   7.3486  123.832   2.9472  121.495   3.0242 2.336609 4.222803 
1 1 1    7   17   13 o   93.322   2.2957   87.618   4.2818   85.551   5.9207   89.885   6.1996   92.176   3.2116   94.468   3.2813 -2.291672 4.591469 
1 1 1    7   17   14 o   83.178   2.4435   69.650   4.0605   67.677   5.5858   71.861   5.9129   81.940   3.4085   84.416   3.5022 -2.476646 4.887077 
1 1 1    7   17   15 o   93.264   2.2945   87.725   4.2745   90.178   5.9545   85.117   6.1398   94.631   3.1462   91.897   3.3406 2.734482 4.588917 
1 1 1    7   17   16 o   51.210   3.6652   26.717   3.7463   26.378   5.1235   27.106   5.4916   50.889   5.0340   51.530   5.3285 -0.6407127 7.330353 
1 1 1    7   17   17 o   68.755   2.8071   47.635   3.8516   43.956   5.2609   51.884   5.6543   65.902   3.9915   71.609   3.9480 -5.706520 5.614173 
1 1 1    7   17   18 o   27.855   5.4814   7.3435   3.6615   1.1261   4.9940   14.571   5.3843   18.974   7.9131   36.736   7.5871 -17.76179 10.96276 
1 1 1    7   17   19 o   73.026   2.1201   53.291   2.2513   53.097   2.4503   54.343   5.7028   72.784   1.6833   73.269   3.8917 -0.4847870 4.240162 
1 1 1    7   17   20 f   36.001   4.0365   12.680   1.9645   12.353   2.1123   14.778   5.3461   35.014   3.0164   36.988   7.4884 -1.974220 8.073098 
1 1 1    7   17   21 o   51.911   2.8594   27.060   2.1577   26.937   2.3487   27.723   5.4638   51.786   2.2676   52.036   5.2499 -0.2500153 5.718747 
1 1 1    7   17   22 o   55.279   2.4777   29.635   1.5357   29.380   1.6035   32.453   5.3351   54.151   1.4806   56.408   4.7291 -2.256924 4.955448 
1 1 1    7   17   23 o   29.061   4.2286   6.5762   1.5800   5.9506   1.6610   12.530   5.1242   24.263   3.4228   33.858   7.7336 -9.594654 8.457240 
1 1 1    7   17   24 o   91.761   1.7563   84.245   2.3295   84.043   2.5325   85.356   5.9370   91.591   1.3825   91.930   3.2291 -0.3394470 3.512581 
1 1 1    7   17   25 o   32.343   4.3936   12.509   1.8322   13.025   1.9642   9.0548   5.0845   35.955   2.7314   28.730   8.3520 7.225574 8.787296 
1 1 1    7   17   26 o   32.126   4.4006   15.454   1.9088   17.199   2.0589   4.7775   5.0932   41.338   2.4903   22.915   8.4416 18.42320 8.801247 
1 1 1    7   17   27 o   19.469   4.9909   2.9342   1.9423   2.6392   2.1087   4.5853   4.9890   16.385   5.4745   22.553   8.3466 -6.167858 9.981783 
1 1 1    7   17   28 o   43.876   3.1260   18.526   2.0524   17.974   2.2373   21.456   5.1555   42.233   2.6488   45.519   5.6631 -3.286350 6.251931 
1 1 1    7   17   29 o   17.868   4.7588   2.8076   2.0785   3.5055   2.2680  -0.8518   5.1936   18.345   5.6379   17.391   7.6681 0.9539375 9.517690 
1 1 1    7   17   30 o   69.633   2.2132   49.146   2.3536   49.210   2.5971   48.851   5.5667   70.012   1.8548   69.253   4.0191 0.7583618 4.426386 
1 1 1    7   17   31 o   21.693   5.2325   4.2978   2.2105   4.1053   2.4189   5.2725   5.4440   19.678   5.7737   23.708   8.7281 -4.030487 10.46496 
1 1 1    7   17   32 o   37.190   4.2922   15.294   2.3105   15.638   2.5512   13.729   5.4486   39.289   3.2468   35.091   7.9468 4.197701 8.584487 
1 1 1    7   17   33 o   91.966   1.9238   84.354   2.8506   83.647   3.1898   87.155   6.3523   91.278   1.7473   92.653   3.4280 -1.374832 3.847624 
1 1 1    7   17   34 o   54.897   2.8903   30.389   2.4855   30.141   2.7580   31.465   5.7339   54.672   2.5223   55.121   5.2012 -0.4493179 5.780526 
1 1 1    7   17   35 o   55.059   2.8673   28.363   2.5608   26.681   2.8425   35.609   5.9000   51.399   2.7652   58.719   5.0239 -7.320068 5.734599 
1 1 1    7   17   36 o   92.003   2.0162   84.567   2.9783   83.906   3.3294   87.216   6.6630   91.401   1.8213   92.605   3.5975 -1.203758 4.032309 
1 1 1    7   17   37 o   29.399   5.2089   7.4549   2.5688   5.8587   2.8479   14.422   5.9496   23.191   6.0696   35.606   8.4671 -12.41426 10.41788 
1 1 1    7   17   38 o   34.916   4.8037   13.570   2.5473   13.781   2.8203   12.635   5.9343   36.728   3.8395   33.104   8.8069 3.624409 9.607426 
1 1 1    7   17   39 o   66.769   2.6633   45.766   2.8120   45.931   3.1387   45.096   6.3293   67.502   2.3249   66.036   4.7923 1.465942 5.326508 
1 1 1    7   17   40 o   26.215   4.9809   8.7216   2.7120   10.371   3.0114   1.6399   6.2393   31.695   4.7507   20.735   8.7560 10.95982 9.961797 
1 1 1    7   17   41 o   73.102   2.6603   55.831   3.0514   56.715   3.4085   52.260   6.8481   75.042   2.2710   71.162   4.8116 3.880775 5.320651 
1 1 1    7   17   42 o   47.095   3.9702   21.714   2.9561   20.831   3.2691   25.671   6.9238   45.225   3.6142   48.964   7.0702 -3.738754 7.940461 
1 1 1    7   17   43 o   30.486   5.5265   11.379   3.0050   12.319   3.3106   6.9788   7.1603   34.511   4.7965   26.462   9.9580 8.048588 11.05303 
1 1 1    7   17   44 o   66.942   3.2535   49.660   3.2645   51.707   3.6294   40.991   7.4701   71.555   2.5361   62.329   5.9925 9.225716 6.507034 
1 1 1    7   17   45 o   40.376   5.2588   16.905   3.1789   16.293   3.4902   19.880   7.7000   39.752   4.3899   41.000   9.5577 -1.247936 10.51763 
1 1 1    7   17   46 o   56.390   3.8371   31.351   3.4333   30.082   3.8024   36.949   7.9890   54.281   3.5025   58.498   6.8284 -4.217239 7.674298 
1 1 1    7   17   47 o   33.386   6.1845   11.516   3.5106   10.517   3.9044   15.730   8.0214   30.865   6.5261   35.908   10.507 -5.042580 12.36890 
1 1 1    7   17   48 o   89.366   2.7561   83.283   3.9987   84.429   4.5161   79.125   8.6036   91.444   2.4693   87.288   4.9283 4.156227 5.512299 
1 1 1    7   17   49 o   41.786   5.2173   16.950   3.6571   14.875   4.1309   24.471   7.8645   37.614   5.4911   45.958   8.8729 -8.343662 10.43458 
1 1 1    7   17   50 o   62.655   3.6020   41.398   3.7130   41.713   4.2128   40.300   7.8591   63.984   3.2921   61.325   6.4077 2.659000 7.203903 
1 1 1    7   17   51 o   25.111   6.1332   7.0659   3.5741   7.9710   4.0565   3.9244   7.5570   26.531   7.3801   23.690   9.7978 2.841026 12.26637 
1 1 1    7   17   52 o   49.626   4.4105   26.442   3.6423   26.512   4.1524   26.211   7.5851   50.712   4.0940   48.540   7.8133 2.172733 8.820910 
1 1 1    7   17   53 o   54.715   4.1472   31.395   3.9636   30.960   4.5978   32.653   7.8206   54.772   4.1973   54.658   7.1541 0.1135635 8.294490 
1 1 1    7   17   54 o   56.167   5.0143   33.761   4.9583   32.537   5.7574   37.275   9.7559   55.502   5.1867   56.832   8.5831 -1.330399 10.02850 
1 1 1    7   17   55 o   32.221   7.3041   12.260   4.8505   10.296   5.6564   17.717   9.4289   28.868   8.9101   35.575   11.576 -6.706772 14.60830 
1 1 1    7   17   56 f   22.088   6.6922   1.4609   4.7987  -0.8321   5.6426   7.4537   9.1220   17.449   7.8169   26.728   10.864 -9.278618 13.38431 
1 1 1    7   17   57 o   50.319   5.6566   30.379   4.9341   31.885   5.9320   26.999   8.8884   54.508   5.4414   46.130   9.9187 8.377758 11.31324 
1 1 1    7   17   58 o   46.431   5.8055   24.678   4.9770   22.828   6.0630   28.500   8.7149   45.190   6.7085   47.673   9.4769 -2.483536 11.61095 
1 1 1    7   17   59 o   49.239   11.982   33.965   11.704   33.965   11.704  ?   ?    49.239   11.982  ?   ?       ?      ? 
1 1 1    7   18    0 o   54.916   4.9450   32.259   5.2864   32.704   7.4070   31.797   7.5471   55.389   6.8589   54.442   7.1250 -0.000000 0.000000 
1 1 1    7   18    1 o   35.111   5.2427   13.295   3.6424   16.671   5.1785   9.9891   5.1241   40.065   6.4627   30.157   8.2568 9.907408 10.48531 
1 1 1    7   18    2 o   49.260   3.7975   25.062   3.7040   29.031   5.2391   21.096   5.2375   53.287   4.9159   45.233   5.7894 8.053493 7.594952 
1 1 1    7   18    3 f   56.498   3.3115   32.571   3.7414   32.555   5.2499   32.586   5.3333   56.493   4.6465   56.502   4.7195 -0.9269714E-02 6.622974 
1 1 1    7   18    4 o   64.406   2.9637   42.170   3.8149   40.174   5.3739   44.198   5.4166   62.848   4.2753   65.964   4.1057 -3.115700 5.927495 
1 1 1    7   18    5 o   24.322   5.4160   4.6124   3.6088  -2.1985   5.0863   11.517   5.1211   16.276   7.3504   32.368   7.9564 -16.09205 10.83199 
1 1 1    7   18    6 o   25.439   5.9926   6.5709   3.6169   4.9506   5.0217   8.3175   5.2139   23.139   8.3959   27.738   8.5531 -4.599112 11.98525 
1 1 1    7   18    7 o   33.662   5.4507   12.512   3.6366   15.837   5.1357   9.1682   5.1501   38.390   6.9436   28.935   8.4038 9.455370 10.90132 
1 1 1    7   18    8 o   57.531   3.2757   33.760   3.7672   32.823   5.2281   34.773   5.4331   56.706   4.6098   58.355   4.6552 -1.649006 6.551442 
1 1 1    7   18    9 o   45.144   4.0486   21.078   3.6482   21.933   5.0780   20.167   5.2446   46.146   5.5022   44.142   5.9406 2.003662 8.097194 
1 1 1    7   18   10 o   45.780   3.9853   21.638   3.6437   21.816   5.0348   21.443   5.2800   46.018   5.4705   45.541   5.7969 0.4772186 7.970595 
1 1 1    7   18   11 o   23.779   5.6714   4.7013   3.5760   0.0930   4.9348   9.7968   5.1892   17.783   7.6570   29.774   8.3683 -11.99151 11.34280 
1 1 1    7   18   12 o   25.328   5.9657   6.6920   3.5361   6.7421   4.8528   6.6351   5.1633   25.319   8.3049   25.336   8.5666 -0.1718140E-01 11.93140 
1 1 1    7   18   13 f   15.882   5.0925  -2.5665   3.5446  -0.7570   4.8565  -4.6293   5.1853   16.918   7.4398   14.847   6.9558 2.070910 10.18494 
1 1 1    7   18   14 o   41.234   4.4033   17.703   3.6254   17.507   4.9760   17.926   5.2929   41.034   6.0632   41.435   6.3871 -0.4007950 8.806690 
1 1 1    7   18   15 o   71.162   2.7102   51.368   3.8525   49.771   5.2912   53.170   5.6202   70.002   3.7793   72.322   3.8855 -2.319176 5.420354 
1 1 1    7   18   16 o   70.583   2.7159   50.494   3.8287   47.646   5.2555   53.715   5.5890   68.469   3.8379   72.697   3.8440 -4.228195 5.431896 
1 1 1    7   18   17 o   41.461   4.3491   17.853   3.5975   16.241   4.9372   19.678   5.2528   39.443   6.2587   43.480   6.0405 -4.036636 8.698200 
1 1 1    7   18   18 o   18.149   5.4818   0.4091   3.5409   1.4251   4.8899  -0.7109   5.1342   18.899   7.8528   17.400   7.6506 1.499224 10.96352 
1 1 1    7   18   19 o   42.685   4.5375   19.898   3.6221   25.192   5.0239   14.168   5.2270   49.466   5.0782   35.904   7.5211 13.56192 9.074946 
1 1 1    7   18   20 o   70.586   2.7271   50.652   3.8446   50.032   5.2855   51.348   5.6024   70.156   3.7670   71.017   3.9444 -0.8609085 5.454230 
1 1 1    7   18   21 o   41.548   3.1764   14.735   1.6944   13.951   1.7846   21.911   5.3975   37.223   2.3971   45.873   5.8832 -8.649296 6.352777 
1 1 1    7   18   22 o   23.385   5.0662   4.4890   1.8902   3.9459   2.0187   8.3505   5.3833   19.217   5.1476   27.553   8.7273 -8.335840 10.13230 
1 1 1    7   18   23 o   29.832   4.6526   11.416   2.0588   12.283   2.2268   6.3095   5.4026   34.822   3.1975   24.842   8.7386 9.979036 9.305185 
1 1 1    7   18   24 o   32.828   4.5015   11.236   2.2165   11.070   2.4340   12.043   5.3648   32.980   3.6901   32.677   8.2119 0.3021698 9.002927 
1 1 1    7   18   25 o   19.193   4.0406   4.4821   1.6223   5.3321   1.7055  -3.5930   5.2570   22.883   3.7266   15.502   7.1707 7.381184 8.081236 
1 1 1    7   18   26 o   16.403   4.8629   0.6385   1.8332   0.2997   1.9543   3.1206   5.2899   11.755   4.9291   21.051   8.3842 -9.295972 9.725780 
1 1 1    7   18   27 o   71.730   2.1655   50.942   2.1564   50.505   2.3219   53.685   5.8158   70.944   1.6364   72.517   4.0100 -1.573235 4.331038 
1 1 1    7   18   28 o   67.361   2.3811   48.889   2.2190   50.094   2.4092   42.144   5.6986   70.641   1.7052   64.080   4.4464 6.560303 4.762195 
1 1 1    7   18   29 o   44.921   3.1245   16.702   2.0948   14.997   2.2544   27.482   5.6690   38.497   2.9280   51.344   5.5206 -12.84692 6.249030 
1 1 1    7   18   30 o   57.691   2.7457   33.166   2.2390   32.819   2.4197   35.235   5.9051   57.101   2.1188   58.280   5.0662 -1.178902 5.491375 
1 1 1    7   18   31 o   62.512   2.7069   41.473   2.3629   42.141   2.5648   37.730   6.0758   64.727   1.9813   60.297   5.0382 4.430237 5.413791 
1 1 1    7   18   32 o   24.808   4.9205   7.3376   2.2864   8.0794   2.4735   2.9831   5.9928   28.025   4.4129   21.591   8.7961 6.434555 9.840962 
1 1 1    7   18   33 o   51.908   3.2710   26.956   2.4402   26.606   2.6460   28.951   6.3108   51.339   2.5770   52.476   6.0130 -1.137154 6.541942 
1 1 1    7   18   34 o   26.861   5.4628   7.4343   2.4775   7.2723   2.6876   8.3498   6.3912   26.020   5.3480   27.701   9.5273 -1.681034 10.92567 
1 1 1    7   18   35 o   56.854   2.5731   32.626   2.9258   32.626   2.9258  ?   ?    56.854   2.5731  ?   ?       ?      ? 
1 1 1    7   18   36 o   16.967   5.3702  -0.6771   2.7898  -0.9883   3.0478   0.9310   6.9288   12.932   5.7703   21.003   9.0586 -8.071079 10.74030 
1 1 1    7   18   37 o   47.035   4.6733   22.941   2.9707   22.577   3.2080   25.132   7.8692   47.102   3.4054   46.968   8.7041 0.1340942 9.346530 
1 1 1    7   18   38 o   26.482   6.0212   7.8626   3.0854   8.3157   3.3280   5.0897   8.2327   27.530   6.1943   25.434   10.327 2.096193 12.04237 
1 1 1    7   18   39 o   23.079   6.3470   4.1204   3.1287   3.7796   3.3581   6.3620   8.6129   19.541   6.8878   26.617   10.663 -7.076662 12.69404 
1 1 1    7   18   40 o   61.740   3.8800   41.967   3.3814   42.877   3.6903   37.206   8.4426   65.034   2.8372   58.445   7.2227 6.589127 7.759955 
1 1 1    7   18   41 o   52.598   4.6384   32.165   3.3916   33.469   3.7445   26.212   8.0019   57.357   3.2642   47.838   8.6836 9.519562 9.276873 
1 1 1    7   18   42 o   36.388   5.4995   13.194   3.2543   12.105   3.6192   17.789   7.4370   34.041   5.3160   38.736   9.6291 -4.694859 10.99905 
1 1 1    7   18   43 f   49.113   4.3637   25.304   3.3886   25.082   3.7796   26.214   7.6504   49.481   3.8193   48.744   7.8474 0.7362938 8.727461 
1 1 1    7   18   44 o   50.299   4.3507   27.072   3.4788   27.165   3.9001   26.709   7.6956   51.480   3.7880   49.118   7.8337 2.361362 8.701488 
1 1 1    7   18   45 o   43.823   5.3400   23.328   3.5513   24.801   4.0108   17.983   7.6411   49.092   4.0850   38.555   9.8678 10.53694 10.67992 
1 1 1    7   18   46 o   21.466   5.9686   0.7242   3.4001  -1.8493   3.8487   9.8741   7.2570   13.847   6.3027   29.086   10.138 -15.23961 11.93727 
1 1 1    7   18   47 o   34.175   5.6794   13.359   3.4323   13.488   3.9253   12.941   7.0734   35.751   5.4898   32.599   9.9441 3.152550 11.35886 
1 1 1    7   18   48 o   59.914   3.6397   38.476   3.7679   39.418   4.3883   35.833   7.3501   62.076   3.5347   57.751   6.3636 4.324364 7.279345 
1 1 1    7   18   49 o   27.479   6.4276   9.6481   4.5505   12.550   5.1594  -0.5144   9.6558   32.665   7.9594   22.294   10.095 10.37136 12.85511 
1 1 1    7   18   50 o   21.362   6.5109   2.6148   4.4093   2.7026   4.9904   2.3022   9.4156   19.477   7.9960   23.247   10.278 -3.770224 13.02181 
1 1 1    7   18   51 o   52.976   5.5058   32.484   4.5611   32.831   5.1769   31.283   9.6424   55.931   4.6280   50.022   9.9918 5.908871 11.01151 
1 1 1    7   18   52 o   22.904   6.7620   3.6757   4.4391   2.7638   5.0419   6.8198   9.3622   19.625   8.0437   26.184   10.872 -6.558735 13.52400 
1 1 1    7   18   53 o   22.143   6.6950   2.4476   4.4956   0.9723   5.1207   7.4070   9.3889   17.954   7.7661   26.333   10.908 -8.378925 13.38995 
1 1 1    7   18   54 o   32.765   10.849   14.574   8.2812   14.574   8.2812  ?   ?    32.765   10.849  ?   ?       ?      ? 
1 1 1    7   19    0 o   72.744   3.9175   54.734   5.6238   50.608   7.7607   59.296   8.1610   69.772   5.6330   75.715   5.4459 -0.000000 0.000000 
1 1 1    7   19    1 o   76.462   2.6646   59.536   4.0742   61.017   5.7983   58.092   5.7259   77.409   3.7453   75.515   3.7912 1.894562 5.329206 
1 1 1    7   19    2 o   53.667   3.5987   29.996   3.8197   34.738   5.3777   25.168   5.4265   58.133   4.6254   49.202   5.5145 8.931664 7.197492 
1 1 1    7   19    3 o   35.900   5.3030   14.269   3.7592   18.235   5.3122   10.290   5.3204   41.609   6.3836   30.191   8.4697 11.41768 10.60591 
1 1 1    7   19    4 o   48.221   3.9223   24.214   3.7787   25.063   5.2933   23.332   5.3960   49.137   5.3862   47.305   5.7033 1.832054 7.844655 
1 1 1    7   19    5 o   62.959   3.0423   40.629   3.8278   41.486   5.3470   39.728   5.4823   63.676   4.1986   62.242   4.4040 1.434242 6.084674 
1 1 1    7   19    6 o   34.847   5.4352   13.504   3.6886   12.502   5.1380   14.569   5.2985   33.438   7.8155   36.256   7.5554 -2.818321 10.87041 
1 1 1    7   19    7 o   26.873   6.0180   7.8319   3.6958   5.8226   5.1549   9.9570   5.3014   24.038   8.5278   29.707   8.4936 -5.668371 12.03593 
1 1 1    7   19    8 o   46.146   4.1157   22.485   3.7450   26.022   5.2191   18.730   5.3770   50.127   5.2059   42.165   6.3761 7.961590 8.231385 
1 1 1    7   19    9 o   21.597   5.9281   3.7133   3.6854   4.5623   5.0741   2.7655   5.3615   22.432   8.3944   20.761   8.3729 1.671463 11.85626 
1 1 1    7   19   10 o   16.892   5.3473  -1.5804   3.7082  -2.2989   5.0698  -0.7536   5.4380   16.013   7.2739   17.772   7.8399 -1.759361 10.69459 
1 1 1    7   19   11 o   33.111   5.7045   12.251   3.7443   10.986   5.1251   13.699   5.4836   31.250   8.1255   34.971   8.0087 -3.721083 11.40891 
1 1 1    7   19   12 o   77.006   2.6614   60.459   4.0862   61.379   5.5901   59.402   5.9880   77.696   3.5974   76.316   3.9232 1.380302 5.322863 
1 1 1    7   19   13 o   81.147   2.5654   66.978   4.1514   67.039   5.6626   66.907   6.1042   81.239   3.4851   81.054   3.7655 0.1851730 5.130796 
1 1 1    7   19   14 o   45.256   4.2179   21.541   3.7888   22.534   5.1375   20.358   5.6099   46.550   5.5183   43.962   6.3804 2.588184 8.435731 
1 1 1    7   19   15 o   51.610   3.7066   27.465   3.8150   25.643   5.1630   29.657   5.6619   49.753   5.1887   53.467   5.2948 -3.714149 7.413282 
1 1 1    7   19   16 o   34.726   5.5754   13.502   3.7721   13.287   5.0837   13.766   5.6266   34.536   7.5670   34.915   8.1903 -0.3787460 11.15081 
1 1 1    7   19   17 o   27.440   6.2132   8.3470   3.8379   7.9255   5.1856   8.8576   5.7070   26.764   8.5745   28.117   8.9940 -1.353106 12.42637 
1 1 1    7   19   18 o   43.068   4.7904   20.486   3.9022   24.613   5.3596   15.829   5.6925   48.556   5.5190   37.580   7.8314 10.97587 9.580705 
1 1 1    7   19   19 o   79.983   2.6841   65.672   4.2697   70.794   5.9076   60.069   6.1780   83.373   3.5429   76.593   4.0330 6.779793 5.368181 
1 1 1    7   19   20 o   81.949   2.6499   68.552   4.3363   68.422   5.9665   68.698   6.3132   81.913   3.6420   81.985   3.8502 -0.7198334E-01 5.299801 
1 1 1    7   19   21 o   63.219   3.3171   41.405   4.1778   43.450   5.7632   39.140   6.0650   64.976   4.4349   61.462   4.9339 3.513798 6.634161 
1 1 1    7   19   22 o   39.789   5.2248   17.496   4.0352   19.717   5.5893   15.077   5.8319   43.105   6.4834   36.474   8.1951 6.630646 10.44958 
1 1 1    7   19   23 f   53.437   3.8798   29.685   4.1401   27.739   5.6865   31.879   6.0394   51.569   5.5135   55.305   5.4601 -3.736622 7.759589 
1 1 1    7   19   24 o   53.263   3.2447   32.061   2.1686   33.020   2.3219   25.508   6.0694   57.300   2.0261   49.225   6.1649 8.074604 6.489308 
1 1 1    7   19   25 o   33.812   4.8876   13.712   2.3040   14.284   2.4922   10.348   6.0441   37.509   3.3222   30.115   9.1933 7.393942 9.775117 
1 1 1    7   19   26 o   15.340   4.9359  -0.9993   2.4925  -0.9519   2.7240  -1.2430   6.1785   12.199   5.4490   18.480   8.2318 -6.281316 9.871878 
1 1 1    7   19   27 o   53.791   3.6570   34.873   2.8090   37.726   3.1302   23.074   6.3654   61.127   2.5604   46.456   6.8511 14.67152 7.313910 
1 1 1    7   19   28 o   73.122   2.3712   50.258   2.1039   49.251   2.2120   59.816   6.8149   70.047   1.5789   76.198   4.4719 -6.150749 4.742438 
1 1 1    7   19   29 o   51.380   3.2340   24.124   2.0854   23.301   2.1974   31.581   6.6174   48.079   2.2852   54.681   6.0509 -6.601795 6.468026 
1 1 1    7   19   30 o   68.420   2.6621   46.305   2.3148   45.851   2.4556   49.924   6.9361   67.538   1.8179   69.302   5.0042 -1.764397 5.324192 
1 1 1    7   19   31 o   94.347   2.1584   90.755   2.8361   90.907   3.0641   89.844   7.4938   95.141   1.6103   93.553   4.0051 1.588371 4.316719 
1 1 1    7   19   32 o   35.516   4.8192   11.870   2.3064   11.181   2.4594   16.898   6.6419   33.049   3.7210   37.983   8.8912 -4.934555 9.638383 
1 1 1    7   19   33 o   27.108   5.4299   7.3305   2.3318   7.0184   2.4986   9.4357   6.4898   25.552   5.0694   28.663   9.6041 -3.110384 10.85989 
1 1 1    7   19   34 o   55.576   3.2601   31.000   2.5428   30.627   2.7444   33.263   6.7580   55.071   2.4917   56.081   6.0253 -1.009521 6.520152 
1 1 1    7   19   35 f   37.753   5.2037   17.096   2.6519   17.662   2.8626   13.674   7.0417   41.635   3.4378   33.871   9.8232 7.763428 10.40739 
1 1 1    7   19   36 f   38.491   5.4089   18.648   2.9063   19.614   3.1585   13.313   7.4218   43.810   3.6048   33.173   10.200 10.63693 10.81788 
1 1 1    7   19   37 o   60.501   3.3753   36.167   3.1622   35.099   3.4827   41.179   7.5471   58.797   2.9616   62.206   6.0662 -3.409504 6.750549 
1 1 1    7   19   38 o   67.490   2.9501   40.601   3.2821   36.389   3.6391   58.967   7.5985   59.843   3.0405   75.136   5.0565 -15.29257 5.900218 
1 1 1    7   19   39 o   18.086   5.6587  -0.9179   3.2823  -1.9536   3.6799   3.1125   7.2591   13.425   6.1246   22.747   9.5170 -9.322557 11.31744 
1 1 1    7   19   40 o   30.883   5.6265   6.5203   3.3524   2.3971   3.7635   22.362   7.3770   17.970   7.0987   43.795   8.7315 -25.82477 11.25304 
1 1 1    7   19   41 f   19.668   5.9309  -0.6921   3.4482  -2.6036   3.8689   6.6900   7.6032   13.319   6.1574   26.016   10.138 -12.69710 11.86173 
1 1 1    7   19   42 o   42.358   6.8782   24.538   4.8616   26.490   5.3682   15.635   11.464   50.138   5.3535   34.579   12.672 15.55881 13.75642 
1 1 1    7   19   43 o   62.627   5.0127   40.982   5.0678   39.170   5.6571   48.346   11.404   61.145   4.6260   64.108   8.8944 -2.963360 10.02550 
1 1 1    7   19   44 o   44.903   6.6286   24.458   4.8437   24.163   5.4495   25.571   10.570   47.239   5.7680   42.568   11.937 4.670841 13.25727 
1 1 1    7   19   45 o   19.594   6.1530   0.3291   4.7147   3.0130   5.3407  -9.1486   10.036   20.261   8.2871   18.927   9.0974 1.333364 12.30606 
1 1 1    7   19   46 o   27.646   6.6090   9.8334   4.4844   11.753   5.0724   2.9655   9.5957   31.377   8.0453   23.915   10.488 7.461855 13.21807 
1 1 1    7   19   47 o   52.426   5.6462   30.646   4.6718   29.518   5.2560   34.893   10.196   52.660   4.9905   52.191   10.130 0.4693336 11.29235 
1 1 1    7   19   48 o   23.883   6.8732   5.5980   4.6860   6.1016   5.2942   3.7762   10.070   23.381   8.6072   24.385   10.718 -1.004084 13.74646 
1 1 1    7   19   49 o   26.312   10.280   7.9875   7.8274   7.9875   7.8274  ?   ?    26.312   10.280  ?   ?       ?      ? 
1 1 1    7   20    0 o   27.562   9.0877   12.332   5.7600   9.5490   8.6882   14.514   7.6939   24.044   13.042   31.080   12.659 0.000000 0.000000 
1 1 1    7   20    1 o   29.668   6.3259   9.9736   4.0976   11.551   5.7934   8.3942   5.7964   31.771   8.8139   27.564   9.0766 4.206791 12.65180 
1 1 1    7   20    2 o   59.470   3.6118   36.893   4.2316   29.601   5.9464   44.374   6.0232   53.273   5.5810   65.667   4.5862 -12.39399 7.223630 
1 1 1    7   20    3 o   25.173   6.3893   6.4490   4.1030   6.7633   5.7780   6.1294   5.8274   25.526   9.0311   24.821   9.0406 0.7049313 12.77865 
1 1 1    7   20    4 o   45.594   4.5695   21.966   4.1601   20.339   5.7969   23.693   5.9737   43.794   6.6183   47.393   6.3022 -3.599064 9.138941 
1 1 1    7   20    5 o   17.273   5.5242  -2.3172   4.1236  -1.1504   5.7718  -3.5336   5.8934   17.951   7.9775   16.594   7.6438 1.357578 11.04850 
1 1 1    7   20    6 o   26.001   6.3809   7.0618   4.1450   9.1579   5.7789   4.8409   5.9485   28.538   9.0426   23.464   9.0053 5.074549 12.76183 
1 1 1    7   20    7 o   67.085   3.2391   46.380   4.3391   48.884   6.1031   43.821   6.1702   68.982   4.4236   65.188   4.7326 3.794617 6.478157 
1 1 1    7   20    8 o   36.436   5.8226   15.066   4.1484   16.384   5.7892   13.674   5.9476   38.294   7.8292   34.577   8.6206 3.717400 11.64524 
1 1 1    7   20    9 o   37.184   5.7680   15.637   4.1729   16.528   5.8230   14.697   5.9831   38.445   7.8447   35.922   8.4581 2.522991 11.53595 
1 1 1    7   20   10 o   31.423   6.3094   11.346   4.1488   10.948   5.7589   11.775   5.9820   30.888   8.8594   31.958   8.9858 -1.070427 12.61878 
1 1 1    7   20   11 o   67.128   3.2584   46.299   4.3642   42.140   5.9972   50.981   6.3629   63.897   4.6929   70.359   4.5217 -6.462551 6.516789 
1 1 1    7   20   12 o   38.818   5.5077   16.699   4.2049   10.030   5.7286   24.489   6.1916   29.603   8.9329   48.032   6.4453 -18.42875 11.01538 
1 1 1    7   20   13 o   35.253   6.1040   14.185   4.2707   12.493   5.8021   16.186   6.3091   32.922   8.6853   37.583   8.5790 -4.661053 12.20796 
1 1 1    7   20   14 o   18.746   5.8589  -0.7208   4.3450   0.6489   5.9429  -2.2939   6.3687   19.478   8.3951   18.014   8.1750 1.464102 11.71787 
1 1 1    7   20   15 o   48.390   4.7321   24.851   4.5565   21.677   6.2001   28.579   6.7189   44.957   6.8956   51.824   6.4825 -6.867039 9.464221 
1 1 1    7   20   16 o   72.611   3.3358   54.434   4.8366   52.936   6.6220   56.148   7.0811   71.588   4.6251   73.634   4.8083 -2.045624 6.671644 
1 1 1    7   20   17 f   72.876   3.3853   54.851   4.9265   52.207   6.7408   57.883   7.2178   71.018   4.7459   74.734   4.8290 -3.716080 6.770695 
1 1 1    7   20   18 o   31.570   6.3727   11.521   4.6777   17.621   6.4630   4.8106   6.7787   39.176   8.4878   23.965   9.5079 15.21158 12.74531 
1 1 1    7   20   19 o   28.546   6.7555   9.1446   4.7273   12.466   6.5639   5.5649   6.8140   32.446   9.5081   24.646   9.5991 7.800047 13.51101 
1 1 1    7   20   20 o   41.204   6.0197   19.575   4.7951   19.957   6.6522   19.162   6.9182   41.804   8.2502   40.604   8.7683 1.200043 12.03948 
1 1 1    7   20   21 o   26.700   6.8043   7.5826   4.7722   10.186   6.6102   4.7480   6.8967   29.517   9.6928   23.883   9.5523 5.634026 13.60869 
1 1 1    7   20   22 o   29.682   6.9824   10.227   4.8514   9.1698   6.6981   11.393   7.0361   28.373   9.7538   30.991   9.9939 -2.618219 13.96480 
1 1 1    7   20   23 o   28.132   7.0171   8.7195   4.9231   7.4211   6.7189   10.225   7.2341   26.516   9.7027   29.747   10.140 -3.231268 14.03427 
1 1 1    7   20   24 o   52.590   4.8087   29.869   5.0090   31.609   6.7826   27.781   7.4289   54.583   6.2131   50.598   7.3411 3.984341 9.617429 
1 1 1    7   20   25 o   23.692   6.7435   3.6247   4.9941   0.5159   6.6924   7.5314   7.5022   20.309   8.8328   27.075   10.192 -6.765137 13.48700 
1 1 1    7   20   26 o   21.822   6.5774   1.7317   5.0174   0.4809   6.6607   3.3726   7.6288   20.195   8.7977   23.449   9.7799 -3.253775 13.15475 
1 1 1    7   20   27 o   28.518   6.3623   5.9546   5.0197  -3.4017   6.6043   18.754   7.7244   17.582   8.0961   39.454   9.8168 -21.87249 12.72468 
1 1 1    7   20   28 o   28.906   6.6617   7.7507   4.9674   0.9759   6.5210   17.116   7.6673   20.311   8.7745   37.501   10.026 -17.19003 13.32332 
1 1 1    7   20   29 o   64.479   3.9727   43.178   5.0811   38.432   6.6885   49.656   7.8136   60.403   5.5366   68.556   5.6987 -8.152939 7.945375 
1 1 1    7   20   30 o   35.435   6.7093   15.043   4.8321   14.953   6.4982   15.154   7.2271   35.514   9.1061   35.356   9.8560 0.1578522 13.41867 
1 1 1    7   20   31 o   39.376   6.2612   18.314   4.8053   19.357   6.5358   17.087   7.0895   41.010   8.2586   37.743   9.4130 3.266563 12.52237 
1 1 1    7   20   32 o   26.537   5.9693   7.6590   3.1214   7.5237   3.4917   8.1973   6.9650   25.899   6.6942   27.175   9.8852 -1.276608 11.93853 
1 1 1    7   20   33 o   22.628   6.0680   4.7795   3.4174   4.8207   3.9129   4.6470   7.0158   21.486   7.4484   23.769   9.5813 -2.282949 12.13592 
1 1 1    7   20   34 o   31.187   6.7804   11.868   4.1909   12.472   4.6249   9.0953   9.9094   33.240   7.1615   29.134   11.515 4.106503 13.56072 
1 1 1    7   20   35 o   48.580   5.4031   21.342   4.3218   17.936   4.7675   37.042   10.236   40.937   5.8230   56.224   9.1032 -15.28662 10.80629 
1 1 1    7   20   36 o   19.487   6.3773  -6.1110   4.4123  -9.1871   4.8820   7.6072   10.310   11.796   5.8098   27.179   11.355 -15.38237 12.75462 
1 1 1    7   20   37 o   18.034   6.0892  -4.9706   4.6495  -5.9261   5.1917  -1.0997   10.450   13.702   6.5754   22.366   10.251 -8.664462 12.17841 
1 1 1    7   20   38 o   20.724   6.5601   0.8626   4.8963   1.7374   5.5017  -2.4690   10.737   19.269   8.1838   22.179   10.255 -2.909985 13.12018 
1 1 1    7   20   39 o   19.518   6.4237  -2.3923   5.2042  -2.4306   5.9453  -2.2668   10.764   16.819   7.7184   22.217   10.271 -5.397287 12.84744 
1 1 1    7   20   40 o   31.951   7.7693   12.737   5.3919   11.500   6.1748   16.709   11.064   30.155   9.3099   33.748   12.441 -3.593081 15.53856 
1 1 1    7   20   41 f   41.676   7.8117   22.733   6.2655   20.847   7.5355   26.959   11.277   40.577   9.4524   42.775   12.440 -2.197639 15.62350 
1 1 1    7   20   42 o   41.535   7.8791   23.303   6.3711   22.787   7.6246   24.496   11.598   42.818   9.1690   40.251   12.816 2.567341 15.75812 
1 1 1    7   21    0 o   23.499   9.0601   2.9580   7.1409   19.225   11.411  -7.5138   9.1553   33.754   15.525   13.244   9.3449 0.000000 0.000000 
1 1 1    7   21    1 o   30.418   6.5386   9.8963   5.0512   1.5879   7.2059   17.923   7.0826   21.710   9.2975   39.125   9.1963 -17.41480 13.07726 
1 1 1    7   21    2 o   18.080   5.8880  -3.7030   4.9377  -2.8877   7.1564  -4.4438   6.8215   18.745   8.5491   17.415   8.0986 1.330746 11.77597 
1 1 1    7   21    3 o   27.562   6.9059   7.7940   4.9343   12.002   7.2374   4.1391   6.7449   31.812   10.124   23.312   9.3956 8.499451 13.81175 
1 1 1    7   21    4 o   60.902   4.2339   38.997   5.0754   48.937   7.4779   30.506   6.9110   68.333   5.4717   53.470   6.4625 14.86300 8.467752 
1 1 1    7   21    5 o   90.945   3.0409   84.755   5.5163   93.393   8.1171   77.342   7.5196   95.254   4.2608   86.637   4.3397 8.617294 6.081721 
1 1 1    7   21    6 f   46.151   5.7791   24.073   5.0744   33.174   7.3871   15.941   6.9825   55.635   6.6389   36.666   9.4613 18.96875 11.55813 
1 1 1    7   21    7 o   89.708   3.1257   82.938   5.5998   89.463   8.0760   76.895   7.7714   93.155   4.3347   86.261   4.5046 6.894661 6.251453 
1 1 1    7   21    8 o   54.728   4.7326   32.254   5.1561   35.665   7.3032   28.863   7.2806   57.829   6.3144   51.627   7.0511 6.201569 9.465241 
1 1 1    7   21    9 o   69.507   3.7127   50.564   5.1598   50.551   7.2158   50.576   7.3812   69.534   5.1887   69.479   5.3118 0.5535126E-01 7.425475 
1 1 1    7   21   10 o   74.253   3.5120   57.551   5.2064   59.614   7.2467   55.352   7.4848   75.739   4.7840   72.767   5.1430 2.971222 7.024056 
1 1 1    7   21   11 o   61.898   4.1294   40.556   5.1101   39.864   7.1096   41.296   7.3499   61.380   5.7915   62.416   5.8878 -1.035488 8.258798 
1 1 1    7   21   12 f   36.156   6.7940   15.567   5.0695   12.032   6.9542   19.575   7.4059   31.665   9.9010   40.647   9.3062 -8.981974 13.58810 
1 1 1    7   21   13 o   49.314   5.5519   27.719   5.1874   33.720   7.2009   21.244   7.4793   56.088   6.4193   42.541   9.0603 13.54689 11.10385 
1 1 1    7   21   14 o   43.485   6.1479   21.910   5.1571   22.132   7.2165   21.678   7.3724   43.821   8.5386   43.149   8.8475 0.6728706 12.29580 
1 1 1    7   21   15 o   46.684   5.7778   24.937   5.1610   31.146   7.2906   18.700   7.3069   53.697   6.7887   39.671   9.3513 14.02578 11.55563 
1 1 1    7   21   16 o   62.261   4.1787   41.151   5.1995   42.728   7.3324   39.556   7.3741   63.546   5.7694   60.977   6.0466 2.568550 8.357497 
1 1 1    7   21   17 o   36.820   6.6721   16.252   5.0622   11.617   7.0926   21.064   7.2274   31.124   10.034   42.517   8.7974 -11.39256 13.34424 
1 1 1    7   21   18 o   48.423   5.3130   25.789   5.1415   24.578   7.1260   27.105   7.4258   47.219   7.5456   49.627   7.4816 -2.407345 10.62596 
1 1 1    7   21   19 o   62.199   4.2676   41.246   5.2928   41.038   7.2092   41.489   7.7953   62.180   5.7971   62.219   6.2644 -0.3943634E-01 8.535206 
1 1 1    7   21   20 o   71.361   3.8605   54.097   5.4620   58.089   7.4598   49.484   8.0192   74.516   5.0056   68.206   5.8786 6.309151 7.721004 
1 1 1    7   21   21 o   62.401   4.4921   41.935   5.5626   42.986   7.4900   40.642   8.3065   63.577   5.8906   61.226   6.7835 2.350967 8.984122 
1 1 1    7   21   22 o   17.341   5.8224  -7.0619   5.4680  -6.0703   7.3332  -8.3036   8.2061   17.216   8.1125   17.466   8.3541 -0.2509098 11.64486 
1 1 1    7   21   23 o   26.599   7.8436   4.4970   7.2035  -1.2171   9.9961   10.670   10.390   22.666   10.267   30.531   11.861 -7.864960 15.68729 
1 1 1    7   21   24 o   81.515   6.4085   71.612   7.9235   13.279   9.8360  179.436   13.373   32.393   11.751  130.637   5.1183 -98.24408 12.81694 
1 1 1    7   21   25 o   24.876   7.5583   2.7517   7.0895   9.1954   10.029  -3.6835   10.023   28.610   11.487   21.142   9.8260 7.467901 15.11666 
1 1 1    7   21   26 o   30.952   8.2115   12.554   7.0088   16.022   9.9828   9.1820   9.8426   33.804   11.880   28.100   11.340 5.704700 16.42303 
1 1 1    7   21   27 o   20.246   6.5707  -9.0336   6.8159   6.4708   9.6424 -24.5165   9.6358   25.999   10.928   14.493   7.2996 11.50636 13.14139 
1 1 1    7   21   28 o   23.514   7.3552   2.1910   6.8313   2.1901   9.5624   2.1921   9.7626   23.438   10.361   23.590   10.443 -0.1519051 14.71031 
1 1 1    7   21   29 o   26.559   7.8064   6.8248   6.8343   6.3300   9.5090   7.3536   9.8293   26.120   10.908   26.997   11.170 -0.8777981 15.61290 
1 1 1    7   21   30 o   54.451   6.7677   36.304   7.2185   34.946   10.123   37.709   10.296   52.856   9.9412   56.046   9.1857 -3.190174 13.53533 
1 1 1    7   21   31 o   22.296   7.1571  -1.5014   7.2106   5.1996   10.076  -8.5347   10.323   25.335   10.925   19.256   9.2484 6.078485 14.31429 
1 1 1    7   21   32 o   37.721   8.7378   21.169   7.6011   20.733   10.817   21.594   10.683   37.263   12.399   38.179   12.315 -0.9168625 17.47566 
1 1 1    7   21   33 o   28.842   8.3761   10.319   7.7672   9.2421   11.197   11.317   10.784   28.183   11.807   29.501   11.884 -1.318014 16.75226 
1 1 1    7   21   34 o   33.956   8.8779   16.855   8.4977   9.3688   12.478   23.329   11.604   28.701   12.261   39.211   12.843 -10.50995 17.75584 
1 1 1    7   22    0 f   19.885   12.592   5.0941   10.503   5.0941   10.503   5.0941   10.503   19.885   12.592   19.885   12.592 0.000000 0.000000 
1 1 1    7   22    1 o   40.449   8.5578   22.999   7.5018   20.226   10.530   25.858   10.690   37.733   12.232   43.165   11.972 -5.431881 17.11561 
1 1 1    7   22    2 o   51.387   7.4988   33.910   7.4544   32.317   10.450   35.560   10.637   49.917   10.774   52.856   10.433 -2.938858 14.99757 
1 1 1    7   22    3 o   78.305   4.8680   68.137   7.6174   72.001   10.950   64.514   10.603   80.554   6.7969   76.057   6.9707 4.497452 9.735928 
1 1 1    7   22    4 o   29.257   8.2050   10.562   7.1339   10.937   10.256   10.210   9.9294   29.564   11.706   28.949   11.500 0.6150322 16.41004 
1 1 1    7   22    5 o   35.842   8.3862   17.958   7.1101   22.181   10.290   14.100   9.8360   39.576   11.978   32.109   11.741 7.466751 16.77242 
1 1 1    7   22    6 o   55.228   6.6926   37.399   7.2244   40.331   10.356   34.619   10.083   58.072   8.9168   52.384   9.9827 5.688507 13.38525 
1 1 1    7   22    7 o   25.889   7.6917   5.5317   6.9736   10.910   9.9160   0.2683   9.8093   29.325   11.542   22.453   10.170 6.871788 15.38347 
1 1 1    7   22    8 o   29.290   8.1145   10.765   7.0295   13.506   9.7158   7.7540   10.183   31.484   11.649   27.095   11.300 4.388664 16.22891 
1 1 1    7   22    9 o   35.384   8.4221   17.863   7.0952   19.278   9.7292   16.255   10.370   36.981   11.735   33.787   12.084 3.193588 16.84414 
1 1 1    7   22   10 o   21.339   6.9349  -2.0276   6.8693   0.5807   9.4556  -4.9427   9.9961   22.368   10.066   20.310   9.5418 2.057606 13.86988 
1 1 1    7   22   11 o   45.392   7.5236   26.690   6.7488   21.821   9.2220   32.304   9.9027   40.280   11.098   50.505   10.161 -10.22490 15.04717 
1 1 1    7   22   12 o   28.973   7.8663   10.258   6.4750   12.245   8.9885   8.1143   9.3355   30.690   11.223   27.256   11.025 3.434536 15.73255 
1 1 1    7   22   13 o   27.162   7.7266   7.9105   6.4251   6.3680   8.7950   9.6758   9.4089   25.756   10.601   28.567   11.243 -2.811298 15.45319 
1 1 1    7   22   14 o   24.717   7.4263   4.6524   6.4234   5.7961   8.8016   3.3492   9.3955   25.346   10.534   24.089   10.471 1.256617 14.85265 
1 1 1    7   22   15 o   34.644   7.4011   15.465   6.4951   25.164   8.9485   4.6664   9.4423   44.380   10.276   24.908   10.654 19.47205 14.80216 
1 1 1    7   22   16 o   32.581   7.3732   13.148   6.5075   23.142   8.9084   1.7130   9.5290   42.055   10.590   23.107   10.262 18.94864 14.74630 
1 1 1    7   22   17 o   48.995   6.9669   30.172   6.5682   29.201   8.9084   31.330   9.7225   48.437   9.5355   49.552   10.160 -1.114857 13.93382 
1 1 1    7   22   18 o   30.108   7.6971   11.573   6.4703   17.517   8.8083   4.6084   9.5357   35.610   11.145   24.605   10.620 11.00535 15.39423 
1 1 1    7   22   19 o   28.751   7.8566   10.594   6.3986   10.657   8.6348   10.517   9.5290   28.772   10.906   28.730   11.312 0.4251671E-01 15.71314 
1 1 1    7   22   20 o   27.897   7.8176   9.4266   6.4865   7.7740   8.7816   11.411   9.6224   26.358   10.680   29.436   11.419 -3.078234 15.63525 
1 1 1    7   22   21 o   24.725   7.5068   4.8830   6.6399   3.6821   8.9351   6.3640   9.9227   23.582   10.230   25.869   10.989 -2.287180 15.01363 
1 1 1    7   22   22 o   32.208   8.2392   14.227   6.7998   11.931   9.0419   17.216   10.316   29.991   11.209   34.424   12.079 -4.432570 16.47845 
1 1 1    7   22   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0    0 o  510.622   7.8859  2612.67   80.425  2652.51  115.442  2575.10  112.106  514.399   11.233  506.845   11.071 0.000000 0.000000 
1 1 1    8    0    1 o  641.130   6.9836  4119.65   89.497  4138.41  127.160  4101.23  125.984  642.574   9.8998  639.685   9.8526 -0.000000 0.000000 
1 1 1    8    0    2 o  246.624   2.7799  608.826   13.704  610.862   19.484  606.832   19.277  247.031   3.9460  246.216   3.9168 -0.000000 0.000000 
1 1 1    8    0    3 f   55.347   2.9358   31.183   3.2051   33.811   4.5588   28.613   4.5072   57.731   3.9868   52.964   4.3106 0.000000 0.000000 
1 1 1    8    0    4 o  169.812   2.0943  288.660   7.1077  287.336   10.025  289.999   10.079  169.421   2.9607  170.204   2.9628 -0.000000 0.000000 
1 1 1    8    0    5 o  249.098   2.8125  620.991   14.002  629.430   20.007  612.889   19.603  250.757   3.9915  247.439   3.9634 0.000000 0.000000 
1 1 1    8    0    6 f  426.659   4.6628  1822.91   39.766  1830.67   56.456  1815.28   56.023  427.559   6.6056  425.760   6.5827 0.000000 0.000000 
1 1 1    8    0    7 o  277.752   3.1027  772.183   17.225  764.375   24.178  780.229   24.544  276.326   4.3774  279.178   4.3983 -0.000000 0.000000 
1 1 1    8    0    8 o  370.745   4.0735  1376.05   30.184  1388.60   43.103  1363.98   42.283  372.401   5.7903  369.088   5.7311 -0.000000 0.000000 
1 1 1    8    0    9 o  664.630   7.2410  4424.77   96.141  4521.89  138.936  4335.54  133.174  671.610   10.349  657.650   10.130 -0.000000 0.000000 
1 1 1    8    0   10 o  336.706   3.7114  1134.91   24.977  1124.54   35.015  1145.66   35.637  335.141   5.2268  338.272   5.2704 -0.000000 0.000000 
1 1 1    8    0   11 o  126.565   1.9248  160.529   4.8628  152.889   6.8808  168.152   6.8735  123.546   2.7879  129.584   2.6546 -0.000000 0.000000 
1 1 1    8    0   12 o  157.800   2.0376  249.085   6.4180  253.381   9.3419  245.245   8.8324  159.085   2.9384  156.515   2.8236 -0.000000 0.000000 
1 1 1    8    0   13 o   68.467   2.5110   46.947   3.4005   50.232   5.1391   44.388   4.5354   70.582   3.6614   66.351   3.4373 -0.000000 0.000000 
1 1 1    8    0   14 o   85.933   2.1811   73.528   3.7142   79.432   5.6505   69.036   4.9285   88.945   3.1853   82.920   2.9803 -0.000000 0.000000 
1 1 1    8    0   15 o   77.267   2.6775   60.560   4.0634   63.050   5.4043   57.321   6.1632   79.173   3.4268   75.362   4.1148 -0.000000 0.000000 
1 1 1    8    0   16 o   35.309   5.4948   14.335   3.3438   12.166   5.0000   16.090   4.4974   31.541   9.1441   39.078   6.0955 -0.000000 0.000000 
1 1 1    8    0   17 o   67.147   2.7556   46.038   3.6298   49.878   4.9166   41.437   5.3816   70.354   3.5128   63.940   4.2465 0.000000 0.000000 
1 1 1    8    0   18 o  349.949   3.8606  1226.11   27.003  1240.41   38.513  1212.29   37.871  351.955   5.4743  347.942   5.4452 0.000000 0.000000 
1 1 1    8    0   19 o  123.651   2.0728  153.930   5.0865  161.208   6.9170  145.361   7.5057  126.869   2.7288  120.432   3.1208 0.000000 0.000000 
1 1 1    8    0   20 o  227.817   2.6302  519.634   11.974  522.394   16.785  516.773   17.088  228.437   3.6759  227.198   3.7630 0.000000 0.000000 
1 1 1    8    0   21 o  147.020   2.4559  218.027   7.0585  209.198   11.070  224.074   9.1625  144.459   3.8377  149.581   3.0656 0.000000 0.000000 
1 1 1    8    0   22 o   80.496   2.4363   65.640   3.8260   67.660   4.9804   62.731   5.9764   82.077   3.0431   78.915   3.8055 0.000000 0.000000 
1 1 1    8    0   23 o  279.460   3.1518  779.334   17.549  751.230   23.715  813.350   26.090  273.916   4.3313  285.005   4.5798 0.000000 0.000000 
1 1 1    8    0   24 o  129.715   2.1756  168.658   5.5582  169.012   7.2824  168.164   8.6025  129.900   2.8060  129.531   3.3255 0.000000 0.000000 
1 1 1    8    0   25 o  133.325   2.9022  181.039   6.5590  183.536   7.5349  173.230   13.326  135.375   2.7856  131.274   5.0923 0.000000 0.000000 
1 1 1    8    0   26 o  184.605   2.3607  341.018   8.6682  339.033   11.687  343.446   12.924  184.019   3.1775  185.192   3.4921 0.000000 0.000000 
1 1 1    8    0   27 o   66.963   3.3157   46.921   4.1525   50.424   5.2234   40.904   6.8452   70.704   3.7156   63.221   5.4928 0.000000 0.000000 
1 1 1    8    0   28 o  215.594   2.6097  464.765   11.205  457.911   15.164  473.007   16.629  213.855   3.5476  217.333   3.8284 0.000000 0.000000 
1 1 1    8    0   29 o  402.730   4.4426  1622.89   35.713  1580.81   48.977  1670.66   52.186  397.177   6.1690  408.284   6.3944 0.000000 0.000000 
1 1 1    8    0   30 o  320.923   3.6038  1030.57   23.086  1010.46   31.694  1053.30   33.694  317.601   4.9923  324.246   5.1987 0.000000 0.000000 
1 1 1    8    0   31 o  347.892   4.7835  1219.85   31.327  1231.33   38.439  1197.13   54.058  350.536   5.4859  345.249   7.8378 0.000000 0.000000 
1 1 1    8    0   32 o   64.838   3.4219   41.255   4.0870   38.795   4.8893   46.960   7.4462   61.879   3.9846   67.797   5.5643 0.000000 0.000000 
1 1 1    8    0   33 o   82.917   2.8567   70.501   4.3187   72.412   5.2048   66.278   7.7378   84.905   3.0738   80.930   4.8160 0.000000 0.000000 
1 1 1    8    0   34 o   21.286   6.7219   6.8137   3.8519  -1.1405   7.2553   9.9357   4.5455   14.771   9.7836   27.800   9.2205 -0.000000 0.000000 
1 1 1    8    0   35 o   39.419   6.4891   19.158   3.8324   20.474   4.4838   15.590   7.3832   44.327   5.1772   34.512   11.901 0.000000 0.000000 
1 1 1    8    0   36 o   13.906   6.4071   0.4510   3.6776   1.0472   4.1911  -1.5448   7.6678   12.837   8.0548   14.975   9.9660 0.000000 0.000000 
1 1 1    8    0   37 o   24.329   7.7909   7.6206   3.7271   6.1530   4.3739   11.512   7.1220   20.406   9.5991   28.253   12.274 0.000000 0.000000 
1 1 1    8    0   38 o  229.838   2.7319  529.479   12.517  532.015   17.116  526.562   18.351  230.447   3.7158  229.228   4.0056 0.000000 0.000000 
1 1 1    8    0   39 o   17.600   7.2780   3.2031   3.6921   2.2808   4.2601   5.9868   7.4011   14.325   8.5633   20.876   11.770 0.000000 0.000000 
1 1 1    8    0   40 o  150.823   2.2517  227.242   6.5854  230.965   10.730  224.992   8.3413  151.774   3.5391  149.872   2.7849 -0.000000 0.000000 
1 1 1    8    0   41 o  135.238   2.2572  185.097   5.8696  176.740   9.5976  190.089   7.4188  132.723   3.6216  137.752   2.6951 -0.000000 0.000000 
1 1 1    8    0   42 o  145.531   2.2224  213.010   6.2884  209.008   10.083  215.558   8.0447  144.368   3.4966  146.694   2.7441 -0.000000 0.000000 
1 1 1    8    0   43 o  160.649   2.2668  258.772   7.1272  259.315   9.2006  257.959   11.270  160.895   2.8612  160.404   3.5168 0.000000 0.000000 
1 1 1    8    0   44 o   90.723   2.5668   85.662   4.1595   76.245   7.6207   89.658   4.9642   86.901   4.4088   94.546   2.6298 -0.000000 0.000000 
1 1 1    8    0   45 o  182.060   2.8270  330.727   10.030  324.767   12.788  340.255   16.169  179.994   3.5555  184.126   4.3962 -0.000000 0.000000 
1 1 1    8    0   46 o   68.974   2.9140   44.784   3.5930   55.998   7.0824   40.898   4.1694   74.284   4.8084   63.663   3.2933 -0.000000 0.000000 
1 1 1    8    0   47 o  375.753   4.1668  1417.03   31.264  1391.31   43.089  1445.62   45.432  372.182   5.7919  379.323   5.9919 0.000000 0.000000 
1 1 1    8    0   48 o  215.863   2.5754  464.668   11.024  449.011   14.590  485.493   16.827  211.670   3.4485  220.055   3.8260 0.000000 0.000000 
1 1 1    8    0   49 f  186.391   2.3653  348.941   8.7708  356.682   11.926  339.823   12.944  188.672   3.1625  184.110   3.5181 0.000000 0.000000 
1 1 1    8    0   50 o  169.727   2.2372  289.466   7.5256  294.822   10.071  282.695   11.324  171.537   2.9375  167.916   3.3751 0.000000 0.000000 
1 1 1    8    0   51 o  212.238   2.5526  450.412   10.763  441.455   14.385  461.802   16.222  209.871   3.4293  214.605   3.7820 0.000000 0.000000 
1 1 1    8    0   52 o   9.9872   5.0661  -5.5343   3.4720  -5.5298   4.0323  -5.5471   6.8276   8.0611   5.7993   11.913   8.3083 0.000000 0.000000 
1 1 1    8    0   53 o   55.463   3.5770   29.799   3.4755   27.822   4.0208   35.642   6.9115   52.265   3.8894   58.661   6.0042 0.000000 0.000000 
1 1 1    8    0   54 o  127.306   2.5355  162.807   6.4342  161.286   9.3422  164.181   8.8744  126.722   3.6930  127.889   3.4753 0.000000 0.000000 
1 1 1    8    0   55 f   93.410   3.1481   87.923   4.4941   87.828   4.9660   88.350   10.563   93.557   2.6587   93.264   5.7074 0.000000 0.000000 
1 1 1    8    0   56 o  208.428   2.5091  436.012   10.432  441.583   14.363  429.790   15.177  209.860   3.4241  206.996   3.6686 0.000000 0.000000 
1 1 1    8    0   57 o  167.235   2.2279  281.362   7.3954  289.199   9.9796  271.817   11.014  169.859   2.9396  164.612   3.3486 0.000000 0.000000 
1 1 1    8    0   58 o   14.900   6.4084   2.3285   3.3508   2.9937   3.9602   0.6520   6.2870   14.947   8.5431   14.853   9.5544 0.000000 0.000000 
1 1 1    8    0   59 o  155.800   2.1632  243.603   6.6616  244.516   8.8071  242.381   10.184  156.176   2.8217  155.424   3.2795 0.000000 0.000000 
1 1 1    8    0   60 o   74.043   2.7523   55.225   3.7475   54.865   4.5092   56.029   6.7379   73.809   3.0661   74.276   4.5715 0.000000 0.000000 
1 1 1    8    0   61 o  102.273   2.2743  106.331   4.4400  109.384   5.5709  101.014   7.3513  104.398   2.6720  100.147   3.6811 0.000000 0.000000 
1 1 1    8    0   62 o   93.011   2.4349   88.523   4.2618   91.613   5.2792   82.742   7.2215   95.504   2.7690   90.519   4.0058 0.000000 0.000000 
1 1 1    8    0   63 o   48.773   4.0204   23.719   3.6154   22.543   4.3023   26.546   6.6695   46.657   4.6968   50.889   6.5265 0.000000 0.000000 
1 1 1    8    0   64 o  198.929   2.4518  397.604   9.7267  398.657   13.333  396.405   14.222  199.242   3.3480  198.617   3.5828 0.000000 0.000000 
1 1 1    8    0   65 o  103.888   2.2936  108.337   4.5871  107.593   5.7641  109.622   7.5753  103.486   2.7894  104.290   3.6415 0.000000 0.000000 
1 1 1    8    0   66 o  101.950   2.2912  103.741   4.4810  101.479   5.5845  107.829   7.5085  100.487   2.7834  103.414   3.6402 0.000000 0.000000 
1 1 1    8    0   67 o  132.323   2.1872  175.729   5.7031  174.134   7.4614  177.969   8.8446  131.659   2.8365  132.988   3.3300 0.000000 0.000000 
1 1 1    8    0   68 o   39.583   5.7557   16.494   3.9003   12.645   4.8140   23.850   6.6543   32.234   8.6589   46.932   7.5854 0.000000 0.000000 
1 1 1    8    0   69 o   88.839   2.6547   76.883   4.5386   69.149   5.6180   91.415   7.7008   82.711   3.4087   94.967   4.0706 0.000000 0.000000 
1 1 1    8    0   70 o   26.771   6.9065   8.0021   4.0517   2.5264   5.0101   18.352   6.8881   15.018   9.1295   38.524   10.366 0.000000 0.000000 
1 1 1    8    0   71 f   40.470   6.5877   19.957   4.3660   21.770   5.4222   16.612   7.3628   45.885   5.8843   35.054   11.788 0.000000 0.000000 
1 1 1    8    0   72 o   17.446   6.9762  -2.8360   4.3208  -9.8307   5.2826   11.301   7.5101   8.2736   6.0510   26.619   12.572 0.000000 0.000000 
1 1 1    8    0   73 o   15.457   6.8041   2.2807   4.1405   3.5924   5.0394  -0.4448   7.2638   16.189   9.4760   14.725   9.7668 0.000000 0.000000 
1 1 1    8    0   74 o   36.443   6.8214   18.833   4.2009   22.575   5.1559   11.442   7.2458   45.991   5.7520   26.894   12.371 0.000000 0.000000 
1 1 1    8    0   75 o   10.345   5.2787  -7.5793   4.1229  -9.0378   4.9984  -4.4746   7.2925   8.1145   5.9240   12.575   8.7386 0.000000 0.000000 
1 1 1    8    0   76 o   55.068   4.0821   30.279   4.1696   27.077   5.0272   37.337   7.4638   50.870   5.0311   59.265   6.4297 0.000000 0.000000 
1 1 1    8    0   77 o   71.366   3.3683   52.873   4.3159   53.540   5.1485   51.298   7.9157   72.585   3.5648   70.147   5.7160 0.000000 0.000000 
1 1 1    8    0   78 o   47.596   5.4662   25.081   4.1402   24.972   4.8543   25.373   7.9303   48.738   5.0784   46.453   9.6812 0.000000 0.000000 
1 1 1    8    0   79 o   13.925   6.4868   0.0131   4.4489   1.6807   5.4505  -3.3156   7.7008   14.394   9.0935   13.456   9.2533 0.000000 0.000000 
1 1 1    8    0   80 o   26.262   9.1696   11.370   5.6287   11.090   7.1265   11.836   9.1773   26.211   12.257   26.314   13.641 0.000000 0.000000 
1 1 1    8    0   81 o   38.930   9.3347   19.430   6.8097   12.000   8.3833   33.841   11.675   26.644   13.190   51.216   13.212 0.000000 0.000000 
1 1 1    8    0   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    0   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1    0 o   68.009   2.4000   46.337   3.2309   53.216   4.7557   40.440   4.4031   72.722   3.2842   63.297   3.5006 0.000000 0.000000 
1 1 1    8    1    1 o  351.505   2.7261  1236.14   19.165  1238.48   27.149  1233.81   27.058  351.836   3.8581  351.173   3.8525 0.6638184 5.452276 
1 1 1    8    1    2 o  626.742   4.8226  3933.87   60.450  3944.58   85.714  3923.26   85.266  627.589   6.8288  625.894   6.8116 1.695862 9.645199 
1 1 1    8    1    3 o  241.641   1.9317  584.034   9.3353  585.908   13.246  582.184   13.159  242.026   2.7364  241.256   2.7272 0.7701416 3.863357 
1 1 1    8    1    4 o  619.487   4.7660  3843.24   59.049  3836.16   83.350  3850.37   83.666  618.916   6.7335  620.058   6.7467 -1.142822 9.531945 
1 1 1    8    1    5 o  440.584   3.3995  1942.31   29.951  1960.61   42.756  1924.67   41.970  442.621   4.8299  438.547   4.7852 4.073273 6.798912 
1 1 1    8    1    6 o  863.870   6.6473  7484.19  114.848  7488.57  162.524  7479.83  162.316  864.121   9.4040  863.619   9.3974 0.5022583 13.29464 
1 1 1    8    1    7 o  179.040   1.6663  319.883   5.8867  316.243   7.6976  325.010   9.1361  177.819   2.1644  180.261   2.5341 -2.442719 3.332657 
1 1 1    8    1    8 o  373.747   2.8957  1397.64   21.645  1399.94   30.669  1395.36   30.553  374.053   4.0995  373.441   4.0908 0.6125183 5.791423 
1 1 1    8    1    9 f  402.173   3.1108  1618.43   25.021  1610.41   35.212  1626.61   35.560  401.167   4.3887  403.178   4.4099 -2.010742 6.221585 
1 1 1    8    1   10 o  200.143   1.6631  400.637   6.6568  398.880   9.3731  402.424   9.4557  199.701   2.3468  200.585   2.3570 -0.8849640 3.326110 
1 1 1    8    1   11 o  414.971   3.2083  1723.30   26.627  1720.88   37.602  1725.74   37.710  414.678   4.5339  415.264   4.5405 -0.5851746 6.416568 
1 1 1    8    1   12 o  306.063   2.3944  937.126   14.656  933.311   20.636  941.009   20.819  305.435   3.3782  306.691   3.3941 -1.256439 4.788738 
1 1 1    8    1   13 o  303.634   2.3774  922.328   14.437  926.144   20.486  918.563   20.349  304.257   3.3666  303.010   3.3578 1.247498 4.754866 
1 1 1    8    1   14 f  364.201   2.8268  1327.24   20.590  1334.45   29.262  1320.17   28.977  365.180   4.0065  363.221   3.9889 1.958344 5.653615 
1 1 1    8    1   15 o  224.652   1.8235  504.828   8.1933  505.826   11.602  503.835   11.572  224.874   2.5797  224.431   2.5781 0.4429626 3.647087 
1 1 1    8    1   16 o   74.675   1.6771   55.764   2.5042   57.386   3.5687   54.190   3.5149   75.745   2.3558   73.605   2.3877 2.140083 3.354225 
1 1 1    8    1   17 f  333.654   2.6025  1113.69   17.364  1102.93   24.309  1124.91   24.811  332.009   3.6609  335.299   3.6999 -3.289856 5.204962 
1 1 1    8    1   18 o  271.610   2.1533  737.982   11.697  734.307   16.465  741.726   16.619  270.928   3.0387  272.293   3.0517 -1.364929 4.306561 
1 1 1    8    1   19 o  232.901   1.8902  542.594   8.8047  543.626   12.477  541.569   12.426  233.122   2.6761  232.681   2.6703 0.4413452 3.780467 
1 1 1    8    1   20 o  273.652   2.1735  749.013   11.894  757.593   17.007  740.800   16.639  275.185   3.0901  272.120   3.0574 3.065796 4.346990 
1 1 1    8    1   21 o  339.899   2.6562  1156.06   18.057  1152.22   25.439  1159.96   25.634  339.330   3.7484  340.468   3.7645 -1.137451 5.312453 
1 1 1    8    1   22 o  221.402   1.8302  490.330   8.1039  487.866   11.403  492.843   11.519  220.840   2.5818  221.963   2.5947 -1.123184 3.660392 
1 1 1    8    1   23 o  291.645   2.3125  850.849   13.486  860.744   19.301  841.408   18.852  293.300   3.2903  289.989   3.2504 3.310974 4.625026 
1 1 1    8    1   24 o  153.502   1.5313  235.653   4.7007  238.086   6.7072  233.304   6.5900  154.281   2.1737  152.724   2.1575 1.556915 3.062624 
1 1 1    8    1   25 o  241.582   1.9775  583.869   9.5546  585.730   13.538  582.022   13.486  241.965   2.7976  241.198   2.7957 0.7671204 3.955029 
1 1 1    8    1   26 o  105.533   1.6149  111.342   3.4075  108.219   4.7552  114.639   4.8854  104.012   2.2859  107.053   2.2818 -3.040863 3.229811 
1 1 1    8    1   27 o  114.172   1.5832  130.413   3.6144  129.157   5.1479  131.635   5.0761  113.629   2.2652  114.715   2.2125 -1.085869 3.166427 
1 1 1    8    1   28 o  181.594   1.6696  329.735   6.0616  324.596   8.4354  335.222   8.7164  180.132   2.3415  183.055   2.3808 -2.923309 3.339258 
1 1 1    8    1   29 o  162.107   1.5966  262.743   5.1748  257.191   7.2101  268.642   7.4315  160.342   2.2484  163.872   2.2675 -3.530182 3.193201 
1 1 1    8    1   30 o  253.033   2.0705  640.661   10.478  636.603   14.720  644.830   14.917  252.221   2.9180  253.845   2.9383 -1.623367 4.141064 
1 1 1    8    1   31 o  110.503   1.6218  122.218   3.5829  119.502   5.0992  124.868   5.0354  109.289   2.3329  111.717   2.2537 -2.428467 3.243650 
1 1 1    8    1   32 o   56.032   2.5276   31.427   2.8275   34.055   4.0505   28.928   3.9489   58.318   3.4727   53.746   3.6737 4.572666 5.055295 
1 1 1    8    1   33 o  141.383   1.5298  200.023   4.3253  197.971   6.1387  202.045   6.0952  140.662   2.1821  142.103   2.1446 -1.441162 3.059564 
1 1 1    8    1   34 o   99.120   1.6078   98.314   3.1872   98.708   4.4921   97.913   4.5227   99.321   2.2614   98.920   2.2860 0.4014359 3.215572 
1 1 1    8    1   35 o  200.216   1.7437  401.148   6.9822  403.517   9.9150  398.817   9.8342  200.802   2.4689  199.630   2.4631 1.172516 3.487423 
1 1 1    8    1   36 o  199.452   1.7415  398.119   6.9468  399.147   9.8493  397.102   9.7993  199.708   2.4659  199.196   2.4597 0.5119476 3.482954 
1 1 1    8    1   37 o  158.145   1.8544  250.370   5.8645  252.708   8.2479  247.979   8.3403  158.893   2.5954  157.396   2.6495 1.496918 3.708887 
1 1 1    8    1   38 o   73.255   1.8918   53.713   2.7709   52.050   3.8939   55.419   3.9440   72.106   2.7001   74.405   2.6503 -2.298714 3.783504 
1 1 1    8    1   39 o  229.876   1.9172  528.949   8.8131  523.380   12.343  534.742   12.588  228.643   2.6992  231.109   2.7234 -2.465942 3.834377 
1 1 1    8    1   40 o   74.352   1.8707   55.341   2.7816   54.598   3.9169   56.097   3.9509   73.848   2.6520   74.855   2.6390 -1.007408 3.741335 
1 1 1    8    1   41 o  242.517   1.9961  588.890   9.6814  592.752   13.778  585.124   13.607  243.301   2.8315  241.733   2.8144 1.568756 3.992273 
1 1 1    8    1   42 o  152.934   1.5365  234.076   4.6994  235.000   6.6700  233.165   6.6223  153.234   2.1764  152.635   2.1693 0.5988617 3.072907 
1 1 1    8    1   43 o  241.709   1.9877  584.971   9.6070  591.712   13.745  578.532   13.433  243.068   2.8273  240.350   2.7945 2.718063 3.975317 
1 1 1    8    1   44 o  100.261   1.5251  100.601   3.0578   99.679   4.2825  101.559   4.3675   99.793   2.1457  100.729   2.1679 -0.9360886 3.050251 
1 1 1    8    1   45 o  192.183   1.6810  369.754   6.4610  368.744   9.1204  370.773   9.1542  191.919   2.3761  192.447   2.3784 -0.5270996 3.361937 
1 1 1    8    1   46 o   98.853   1.5343   97.805   3.0333   97.033   4.2620   98.596   4.3179   98.459   2.1644   99.248   2.1753 -0.7894287 3.068620 
1 1 1    8    1   47 o   51.181   2.4220   26.246   2.4769   27.879   3.5499   24.696   3.4578   52.734   3.3658   49.628   3.4837 3.106041 4.844040 
1 1 1    8    1   48 o  157.815   1.5310  249.292   4.8319  246.580   6.7854  252.083   6.8824  156.944   2.1617  158.686   2.1685 -1.741379 3.061961 
1 1 1    8    1   49 o  101.999   1.4899  104.144   3.0393  103.814   4.2849  104.478   4.3116  101.837   2.1038  102.161   2.1102 -0.3249664 2.979736 
1 1 1    8    1   50 o  144.733   1.4783  209.696   4.2790  208.980   6.0170  210.429   6.0865  144.484   2.0822  144.983   2.0990 -0.4990387 2.956636 
1 1 1    8    1   51 o   97.500   1.5152   95.173   2.9544   96.450   4.1835   93.902   4.1730   98.153   2.1311   96.847   2.1544 1.306107 3.030348 
1 1 1    8    1   52 o  135.818   1.4556  184.658   3.9539  183.180   5.5784  186.150   5.6052  135.271   2.0619  136.364   2.0552 -1.092636 2.911264 
1 1 1    8    1   53 o   97.937   1.4962   96.020   2.9302   96.775   4.1831   95.292   4.1060   98.315   2.1274   97.560   2.1043 0.7551422 2.992333 
1 1 1    8    1   54 f   80.855   1.6801   65.503   2.7157   67.045   3.8171   63.922   3.8645   81.822   2.3326   79.889   2.4186 1.932991 3.360166 
1 1 1    8    1   55 o   36.735   3.3269   13.699   2.4199   11.695   3.4661   15.604   3.3800   34.071   5.0866   39.398   4.2896 -5.327187 6.653893 
1 1 1    8    1   56 o   37.668   3.1499   14.279   2.3727   14.264   3.3298   14.294   3.3819   37.649   4.4221   37.686   4.4870 -0.3679657E-01 6.299829 
1 1 1    8    1   57 f   65.532   1.9729   43.057   2.5857   43.183   3.6735   42.932   3.6401   65.627   2.7987   65.437   2.7814 0.1901093 3.945764 
1 1 1    8    1   58 f  113.237   1.4750  128.413   3.3391  127.925   4.6523  128.931   4.7954  113.018   2.0582  113.456   2.1133 -0.4384460 2.949979 
1 1 1    8    1   59 o  137.619   1.4620  189.696   4.0240  188.936   5.6685  190.469   5.7134  137.342   2.0636  137.897   2.0716 -0.5550995 2.924067 
1 1 1    8    1   60 o   51.887   2.4180   27.086   2.5045   29.044   3.5457   25.137   3.5382   53.769   3.2971   50.005   3.5379 3.764366 4.836069 
1 1 1    8    1   61 o   63.742   2.4823   44.034   2.9275   28.683   4.5163   55.158   3.8446   53.333   4.2341   74.152   2.5924 -20.81921 4.964637 
1 1 1    8    1   62 o  183.416   1.6407  337.319   6.0185  336.827   8.4944  337.814   8.5284  183.283   2.3173  183.550   2.3232 -0.2670441 3.281334 
1 1 1    8    1   63 o  119.122   1.4797  142.224   3.5251  142.123   4.9613  142.326   5.0095  119.081   2.0832  119.163   2.1019 -0.8261108E-01 2.959343 
1 1 1    8    1   64 o   96.825   1.5800   94.142   3.0563   97.472   4.2778   90.671   4.3680   98.585   2.1696   95.066   2.2974 3.518250 3.159918 
1 1 1    8    1   65 o   36.825   3.5325   13.788   2.5981   12.928   3.6667   14.654   3.6819   35.655   5.1420   37.996   4.8451 -2.341228 7.065064 
1 1 1    8    1   66 o  137.928   1.5054  190.853   4.1527  189.997   5.8813  191.704   5.8643  137.618   2.1368  138.238   2.1211 -0.6198120 3.010810 
1 1 1    8    1   67 f   16.504   4.8170   0.8280   2.6154  -0.4096   3.7089   2.0521   3.6886   15.134   6.5786   17.875   7.0382 -2.740794 9.634020 
1 1 1    8    1   68 o   56.231   2.4965   32.138   2.7834   27.298   3.9310   37.005   3.9418   51.916   3.7859   60.546   3.2552 -8.629959 4.992928 
1 1 1    8    1   69 o   77.103   1.9895   59.921   3.0679   59.562   4.3373   60.280   4.3401   76.871   2.8212   77.336   2.8060 -0.4650803 3.979032 
1 1 1    8    1   70 o   21.851   5.2211   4.0693   2.9915   7.9651   4.3159   0.4665   4.1504   26.963   7.6491   16.740   7.1086 10.22388 10.44227 
1 1 1    8    1   71 o  108.178   1.7279  117.893   3.7364  114.650   5.3198  121.050   5.2490  106.694   2.4930  109.662   2.3933 -2.968140 3.455836 
1 1 1    8    1   72 o   54.665   2.8663   30.475   3.1323   31.716   4.5033   29.311   4.3595   55.746   4.0391   53.583   4.0680 2.162758 5.732656 
1 1 1    8    1   73 o   50.924   2.9872   26.468   3.0383   27.936   4.4395   25.175   4.1670   52.242   4.2490   49.606   4.2001 2.635841 5.974486 
1 1 1    8    1   74 o   65.819   2.4180   44.008   3.1829   43.984   4.4911   44.031   4.5117   65.803   3.4125   65.835   3.4265 -0.3117371E-01 4.835935 
1 1 1    8    1   75 o   70.266   2.2332   50.011   3.1347   46.853   4.3375   53.464   4.5353   67.936   3.1923   72.595   3.1237 -4.658226 4.466363 
1 1 1    8    1   76 o   28.758   5.2438   9.2313   3.0398   9.6899   4.3121   8.7782   4.2858   29.479   7.3346   28.036   7.4961 1.442703 10.48750 
1 1 1    8    1   77 o   60.213   2.6009   36.963   3.1296   38.952   4.4548   35.025   4.3975   61.835   3.6022   58.590   3.7528 3.245113 5.201832 
1 1 1    8    1   78 o   43.029   3.5777   19.246   3.0787   19.198   4.3715   19.293   4.3367   42.967   5.0871   43.091   5.0320 -0.1234283 7.155398 
1 1 1    8    1   79 o   54.548   2.9188   30.623   3.1816   32.226   4.5216   29.051   4.4776   55.995   4.0374   53.100   4.2162 2.895237 5.837577 
1 1 1    8    1   80 o   29.733   5.9793   10.010   3.7900   7.5527   5.2052   12.783   5.5293   26.103   8.6012   33.364   8.3081 -7.261715 11.95852 
1 1 1    8    1   81 o   68.391   3.8332   49.143   5.2429   49.774   7.4539   48.526   7.3759   68.829   5.4148   67.953   5.4272 0.8757477 7.666464 
1 1 1    8    1   82 o  164.391   4.4626  288.610   14.300  286.737   18.304  291.542   22.908  164.929   5.5490  163.854   6.9905 1.074814 8.925159 
1 1 1    8    1   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    1   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2    0 o   88.242   2.0190   78.132   3.5543   79.698   5.0215   76.561   5.0317   89.134   2.8231   87.350   2.8871 0.000000 0.000000 
1 1 1    8    2    1 o  248.934   1.9783  619.809   9.8490  616.498   13.858  623.189   14.000  248.262   2.7910  249.605   2.8045 -1.343307 3.956624 
1 1 1    8    2    2 o  448.471   3.4598  2012.70   31.031  1999.76   43.599  2025.98   44.175  447.012   4.8767  449.931   4.9090 -2.918762 6.919584 
1 1 1    8    2    3 o  327.765   2.5528  1074.70   16.733  1080.50   23.805  1069.04   23.526  328.638   3.6218  326.891   3.5985 1.747406 5.105502 
1 1 1    8    2    4 o  359.416   2.7875  1292.44   20.037  1287.28   28.236  1297.67   28.439  358.694   3.9359  360.138   3.9484 -1.444183 5.575018 
1 1 1    8    2    5 o  475.588   3.6665  2263.89   34.875  2263.90   49.322  2263.89   49.320  475.589   5.1854  475.588   5.1851 0.8239746E-03 7.333048 
1 1 1    8    2    6 o   88.842   1.4425   78.895   2.5624   80.737   3.6809   77.164   3.5691   89.847   2.0484   87.837   2.0317 2.010544 2.885082 
1 1 1    8    2    7 o  526.441   4.0556  2774.35   42.697  2755.70   59.959  2793.53   60.817  524.649   5.7142  528.233   5.7566 -3.584290 8.111157 
1 1 1    8    2    8 o  274.451   2.1680  753.481   11.900  751.558   16.788  755.423   16.871  274.099   3.0624  274.803   3.0697 -0.7037354 4.335999 
1 1 1    8    2    9 o  328.147   2.5585  1077.33   16.791  1077.62   23.746  1077.04   23.746  328.191   3.6178  328.103   3.6187 0.8819580E-01 5.116950 
1 1 1    8    2   10 o  297.122   2.3285  883.170   13.837  886.036   19.612  880.329   19.525  297.602   3.2950  296.642   3.2911 0.9597778 4.657056 
1 1 1    8    2   11 o  281.301   2.2157  791.581   12.465  788.083   17.548  795.145   17.711  280.674   3.1260  281.928   3.1410 -1.254211 4.431425 
1 1 1    8    2   12 o  234.210   1.8897  548.676   8.8513  551.930   12.584  545.490   12.453  234.897   2.6785  233.523   2.6663 1.373917 3.779347 
1 1 1    8    2   13 o  105.125   1.5119  110.195   3.1485  108.162   4.1568  112.931   4.8224  103.992   1.9986  106.258   2.2692 -2.265327 3.023848 
1 1 1    8    2   14 o  359.733   2.7961  1294.91   20.117  1290.81   28.345  1299.07   28.555  359.160   3.9460  360.306   3.9626 -1.145935 5.592284 
1 1 1    8    2   15 f  530.208   4.0882  2815.18   43.351  2808.67   61.139  2821.76   61.479  529.593   5.7722  530.823   5.7909 -1.229980 8.176371 
1 1 1    8    2   16 o  224.325   1.8365  503.344   8.2395  506.743   11.694  499.993   11.612  225.077   2.5977  223.573   2.5968 1.503967 3.673077 
1 1 1    8    2   17 o  175.565   1.5616  308.287   5.4832  310.100   7.7780  306.496   7.7311  176.078   2.2087  175.052   2.2082 1.026199 3.123213 
1 1 1    8    2   18 o  506.694   3.9101  2570.48   39.620  2592.69   56.491  2548.97   55.584  508.846   5.5509  504.542   5.5083 4.304138 7.820103 
1 1 1    8    2   19 o  471.179   3.6415  2222.49   34.313  2241.58   48.923  2204.00   48.139  473.168   5.1697  469.190   5.1300 3.978394 7.283052 
1 1 1    8    2   20 f  208.289   1.7540  433.965   7.3067  433.202   10.293  434.741   10.374  208.105   2.4731  208.474   2.4880 -0.3690186 3.508051 
1 1 1    8    2   21 o  159.923   1.5218  255.719   4.8664  251.290   6.7978  260.375   6.9697  158.503   2.1444  161.342   2.1599 -2.839569 3.043610 
1 1 1    8    2   22 o   80.081   2.0984   65.491   3.2134   59.356   5.2582   69.148   4.0596   77.019   3.4136   83.142   2.4414 -6.123291 4.196781 
1 1 1    8    2   23 o  379.770   2.9581  1443.63   22.468  1442.14   31.728  1445.13   31.820  379.574   4.1795  379.966   4.1872 -0.3928223 5.916100 
1 1 1    8    2   24 o  235.919   1.9458  556.804   9.1808  555.915   12.918  557.711   13.050  235.729   2.7401  236.108   2.7635 -0.3797607 3.891668 
1 1 1    8    2   25 o  231.818   1.9201  537.622   8.9023  536.383   12.542  538.881   12.638  231.549   2.7083  232.088   2.7227 -0.5381165 3.840290 
1 1 1    8    2   26 o   95.315   1.8952   89.811   3.5527   85.328   4.5742   96.627   5.6403   92.356   2.4764   98.274   2.8697 -5.918137 3.790490 
1 1 1    8    2   27 f  265.420   2.1521  704.767   11.422  697.464   15.976  712.403   16.336  264.014   3.0257  266.825   3.0612 -2.810638 4.304164 
1 1 1    8    2   28 o  164.658   1.6083  271.222   5.2963  270.777   7.4768  271.670   7.5035  164.522   2.2723  164.793   2.2767 -0.2706909 3.216579 
1 1 1    8    2   29 o  415.449   3.2360  1728.86   26.888  1734.79   38.129  1723.00   37.923  416.157   4.5811  414.742   4.5718 1.415009 6.472082 
1 1 1    8    2   30 o  180.642   1.7554  326.966   6.3218  332.902   8.6487  320.157   9.2636  182.409   2.3707  178.875   2.5894 3.534668 3.510726 
1 1 1    8    2   31 o  193.818   1.7273  375.796   6.6946  370.529   9.3716  381.284   9.5666  192.432   2.4350  195.204   2.4504 -2.772049 3.454543 
1 1 1    8    2   32 o  174.742   1.6365  305.541   5.7191  305.405   8.1090  305.677   8.0672  174.703   2.3208  174.781   2.3078 -0.7830811E-01 3.272914 
1 1 1    8    2   33 o  260.644   2.1220  680.101   11.062  680.523   15.638  679.679   15.650  260.725   2.9989  260.563   3.0032 0.1620789 4.244084 
1 1 1    8    2   34 o   76.445   1.8767   58.409   2.8673   60.896   4.1465   56.131   3.9692   78.002   2.6580   74.888   2.6501 3.113670 3.753356 
1 1 1    8    2   35 o   81.519   1.8052   66.536   2.9419   65.240   4.1956   67.789   4.1263   80.737   2.5984   82.301   2.5068 -1.564919 3.610470 
1 1 1    8    2   36 o  243.345   2.0037  592.812   9.7519  594.549   13.815  591.086   13.768  243.701   2.8344  242.990   2.8330 0.7106781 4.007432 
1 1 1    8    2   37 o  104.999   1.5226  110.309   3.1973  111.583   4.5547  109.072   4.4894  105.597   2.1566  104.402   2.1501 1.194984 3.045287 
1 1 1    8    2   38 o   93.997   1.5798   88.390   2.9694   86.831   4.1479   90.029   4.2527   93.147   2.2265   94.846   2.2419 -1.699150 3.159671 
1 1 1    8    2   39 o   99.295   1.5582   98.628   3.0917  104.555   4.4221   92.960   4.3243  102.213   2.1632   96.376   2.2435 5.836838 3.116473 
1 1 1    8    2   40 o  105.185   1.5130  110.651   3.1818  107.545   4.4349  113.946   4.5676  103.664   2.1391  106.705   2.1403 -3.040451 3.025958 
1 1 1    8    2   41 o  241.026   1.9804  581.663   9.5460  577.373   13.408  586.072   13.594  240.126   2.7919  241.926   2.8095 -1.800064 3.960807 
1 1 1    8    2   42 o   42.154   2.9949   17.819   2.5182   19.640   3.6145   16.102   3.5103   44.250   4.0841   40.057   4.3816 4.193230 5.989865 
1 1 1    8    2   43 o   73.136   1.8374   53.599   2.6839   50.237   3.7879   56.989   3.8033   70.828   2.6740   75.444   2.5206 -4.615532 3.674760 
1 1 1    8    2   44 o  158.460   1.5331  251.323   4.8585  249.973   6.8407  252.697   6.9018  158.031   2.1643  158.889   2.1719 -0.8583527 3.066185 
1 1 1    8    2   45 o  135.244   1.4739  183.066   3.9867  184.073   5.6440  182.063   5.6320  135.615   2.0809  134.872   2.0879 0.7429962 2.947774 
1 1 1    8    2   46 o   97.274   1.5512   94.686   3.0163   99.140   4.3077   90.401   4.2249   99.520   2.1642   95.029   2.2229 4.490242 3.102473 
1 1 1    8    2   47 o  259.961   2.1056  677.146   10.947  673.788   15.418  680.560   15.546  259.312   2.9730  260.610   2.9826 -1.298065 4.211190 
1 1 1    8    2   48 o   85.562   1.6388   73.273   2.8037   70.958   3.9275   75.679   4.0036   84.184   2.3327   86.941   2.3025 -2.756966 3.277633 
1 1 1    8    2   49 o  185.591   1.6555  344.896   6.1451  344.754   8.6891  345.037   8.6918  185.553   2.3414  185.630   2.3412 -0.7626343E-01 3.311094 
1 1 1    8    2   50 o  120.782   1.4557  146.006   3.5160  143.993   4.9260  148.098   5.0200  119.934   2.0536  121.631   2.0636 -1.696968 2.911335 
1 1 1    8    2   51 o   92.007   1.5854   84.751   2.9154   84.573   4.0470   84.942   4.2034   91.908   2.2016   92.105   2.2819 -0.1963806 3.170819 
1 1 1    8    2   52 o   79.325   1.6992   63.038   2.6948   64.707   3.8016   61.353   3.8206   80.382   2.3647   78.267   2.4407 2.114716 3.398383 
1 1 1    8    2   53 o   89.024   1.5965   79.387   2.8412   76.607   4.0189   82.165   4.0173   87.463   2.2975   90.585   2.2174 -3.121719 3.193008 
1 1 1    8    2   54 o   97.623   1.5339   95.433   2.9941   95.752   4.1890   95.099   4.2810   97.792   2.1418   97.455   2.1964 0.3369293 3.067823 
1 1 1    8    2   55 o   48.787   2.5638   23.920   2.4962   25.850   3.5440   22.019   3.5165   50.749   3.4917   46.825   3.7550 3.923801 5.127575 
1 1 1    8    2   56 o   34.249   3.7807   12.000   2.5194   10.457   3.4998   13.659   3.6297   31.686   5.7329   36.811   4.9302 -5.124817 7.561324 
1 1 1    8    2   57 o   27.817   4.4978   8.1548   2.4503   8.5516   3.4815   7.7653   3.4492   28.499   6.2774   27.135   6.4432 1.363577 8.995549 
1 1 1    8    2   58 o   85.082   1.6592   72.505   2.8219   75.961   4.0330   69.190   3.9497   87.069   2.3160   83.094   2.3767 3.975525 3.318489 
1 1 1    8    2   59 o   55.252   2.2907   30.686   2.5194   26.933   3.5224   34.616   3.6049   51.779   3.4014   58.726   3.0692 -6.947311 4.581473 
1 1 1    8    2   60 o   71.089   1.8664   50.689   2.6535   51.078   3.7592   50.303   3.7461   71.361   2.6340   70.816   2.6449 0.5440903 3.732728 
1 1 1    8    2   61 o   21.715   4.9734   4.7066   2.4662   4.4704   3.5451   4.9281   3.4330   21.381   7.0983   22.050   6.9679 -0.6693916 9.946722 
1 1 1    8    2   62 o  112.035   1.4896  125.801   3.3376  124.902   4.7224  126.698   4.7177  111.634   2.1151  112.436   2.0979 -0.8018646 2.979102 
1 1 1    8    2   63 f   85.121   1.7422   72.529   2.9623   69.174   4.0694   76.310   4.3206   83.034   2.4504   87.208   2.4772 -4.174187 3.484384 
1 1 1    8    2   64 o   79.614   1.8228   63.661   2.9017   65.302   4.1056   62.023   4.1018   80.644   2.5455   78.585   2.6098 2.059090 3.645628 
1 1 1    8    2   65 o   98.276   1.6230   97.006   3.1869  100.920   4.4777   92.987   4.5368  100.296   2.2322   96.256   2.3566 4.040466 3.246010 
1 1 1    8    2   66 o   61.730   2.2855   38.388   2.8213   37.641   3.9485   39.168   4.0326   61.116   3.2303   62.344   3.2342 -1.227150 4.571051 
1 1 1    8    2   67 o   30.729   4.4813   10.059   2.7113   13.037   3.8568   7.1500   3.8124   35.672   5.4058   25.785   7.1488 9.887943 8.962635 
1 1 1    8    2   68 o   45.562   3.2140   21.155   2.9287   21.213   4.1385   21.097   4.1451   45.626   4.5352   45.497   4.5553 0.1288910 6.428006 
1 1 1    8    2   69 o   51.743   2.8942   27.226   2.9834   24.117   4.1510   30.549   4.2907   48.650   4.2662   54.836   3.9123 -6.186020 5.788472 
1 1 1    8    2   70 o   28.242   5.2072   8.7405   2.9857   7.6058   4.1575   9.9488   4.2904   26.372   7.5157   30.111   7.2092 -3.738297 10.41436 
1 1 1    8    2   71 o   63.045   2.4846   40.258   3.1293   37.726   4.3370   43.008   4.5197   60.970   3.5566   65.121   3.4702 -4.151264 4.969134 
1 1 1    8    2   72 o  103.476   1.7655  107.990   3.6513  109.608   5.0978  106.286   5.2324  104.289   2.4440  102.663   2.5484 1.626625 3.530931 
1 1 1    8    2   73 o   26.230   5.3720   7.5848   2.9777   7.4267   4.1144   7.7588   4.3150   25.963   7.5020   26.498   7.6911 -0.5359192 10.74395 
1 1 1    8    2   74 o   27.581   5.1941   8.3715   2.9585   6.3720   4.0599   10.636   4.3200   24.189   7.5653   30.972   7.1189 -6.783054 10.38811 
1 1 1    8    2   75 o   24.709   5.8221   6.5472   3.3376   6.8364   5.1688   6.3404   4.3709   25.220   8.5711   24.198   7.8819 1.021450 11.64425 
1 1 1    8    2   76 o   27.660   5.2289   8.5161   2.9500   8.9861   4.1799   8.0496   4.1639   28.414   7.3137   26.905   7.4750 1.509523 10.45778 
1 1 1    8    2   77 o   68.170   2.2846   47.104   3.1097   51.047   4.4954   43.486   4.3062   70.920   3.1694   65.419   3.2913 5.500595 4.569170 
1 1 1    8    2   78 o   79.621   2.0541   64.243   3.2704   63.890   4.6624   64.585   4.5886   79.394   2.9362   79.848   2.8734 -0.4533310 4.108216 
1 1 1    8    2   79 o   82.356   2.1695   68.933   3.5705   65.532   5.0355   72.371   5.0635   80.283   3.1361   84.428   2.9987 -4.144775 4.339046 
1 1 1    8    2   80 o   42.350   5.0332   19.702   4.1189   20.445   5.5174   18.766   6.1907   43.859   6.2899   40.842   7.8593 3.016598 10.06635 
1 1 1    8    2   81 o   67.264   5.3425   47.497   7.1871   47.497   7.1871  ?   ?    67.264   5.3425  ?   ?       ?      ? 
1 1 1    8    2   82 o   33.685   11.854   14.320   9.9419   14.320   9.9419  ?   ?    33.685   11.854  ?   ?       ?      ? 
1 1 1    8    2   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    2   87 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3    0 o  186.002   2.2385  346.290   8.3214  350.483   11.846  342.205   11.692  187.115   3.1673  184.890   3.1640 0.000000 0.000000 
1 1 1    8    3    1 o  389.395   3.0152  1517.28   23.482  1520.54   33.281  1514.05   33.136  389.810   4.2689  388.979   4.2594 0.8314514 6.030424 
1 1 1    8    3    2 o  274.448   2.1659  753.435   11.888  748.651   16.724  758.323   16.903  273.568   3.0566  275.329   3.0695 -1.760986 4.331832 
1 1 1    8    3    3 o   75.009   1.7384   56.426   2.6004   58.948   3.5972   53.666   3.7633   76.769   2.3429   73.248   2.5689 3.521645 3.476811 
1 1 1    8    3    4 o  244.400   1.9565  597.454   9.5629  594.693   13.444  600.282   13.605  243.828   2.7568  244.971   2.7770 -1.142426 3.913003 
1 1 1    8    3    5 o  141.423   1.3777  199.921   3.8948  196.671   5.4074  203.424   5.6145  140.229   1.9281  142.616   1.9684 -2.387039 2.755352 
1 1 1    8    3    6 o  387.086   2.9990  1499.36   23.217  1492.53   32.688  1506.31   32.980  386.198   4.2320  387.975   4.2503 -1.777435 5.997938 
1 1 1    8    3    7 o  153.370   1.4371  235.262   4.4076  235.331   6.1814  235.191   6.2865  153.392   2.0149  153.347   2.0498 0.4574585E-01 2.874255 
1 1 1    8    3    8 f  147.070   1.4188  216.324   4.1732  214.221   5.8835  218.452   5.9201  146.351   2.0101  147.789   2.0029 -1.438126 2.837603 
1 1 1    8    3    9 o  149.108   1.4261  222.376   4.2529  221.287   6.0268  223.456   6.0022  148.744   2.0259  149.472   2.0078 -0.7274628 2.852273 
1 1 1    8    3   10 o   99.604   1.4169   99.252   2.8214   98.213   4.0341  100.247   3.9475   99.094   2.0355  100.115   1.9715 -1.021133 2.833737 
1 1 1    8    3   11 o  204.324   1.7006  417.568   6.9494  415.586   9.7820  419.588   9.8746  203.834   2.3995  204.813   2.4106 -0.9787903 3.401278 
1 1 1    8    3   12 o  264.222   2.0994  698.393   11.094  699.127   15.717  697.666   15.662  264.360   2.9727  264.084   2.9653 0.2761230 4.198802 
1 1 1    8    3   13 o  247.729   1.9928  613.894   9.8735  616.041   14.002  611.769   13.925  248.160   2.8211  247.298   2.8155 0.8619080 3.985652 
1 1 1    8    3   14 o   81.479   1.9252   66.412   3.1251   74.417   4.4847   58.857   4.3572   86.253   2.5997   76.705   2.8402 9.547867 3.850399 
1 1 1    8    3   15 o  443.807   3.4318  1971.61   30.461  1968.02   42.983  1975.23   43.175  443.401   4.8469  444.212   4.8597 -0.8106079 6.863626 
1 1 1    8    3   16 o  247.662   1.9993  613.567   9.9029  611.815   13.953  615.346   14.057  247.306   2.8211  248.018   2.8338 -0.7120972 3.998615 
1 1 1    8    3   17 o  227.505   1.8797  517.738   8.5528  521.982   12.131  513.542   12.061  228.433   2.6552  226.578   2.6615 1.854584 3.759459 
1 1 1    8    3   18 o  345.447   3.1259  1194.45   21.596  1196.03   30.516  1192.87   30.568  345.676   4.4140  345.218   4.4273 0.4584045 6.251734 
1 1 1    8    3   19 o  301.974   2.5864  912.205   15.452  914.462   23.668  910.528   20.399  302.284   3.9148  301.663   3.3811 0.6213379 5.172763 
1 1 1    8    3   20 o  340.478   2.6716  1160.12   18.192  1158.81   25.674  1161.44   25.782  340.286   3.7724  340.670   3.7840 -0.3844910 5.343200 
1 1 1    8    3   21 o  208.056   1.7789  433.023   7.4020  435.116   10.471  430.932   10.465  208.559   2.5104  207.553   2.5209 1.005524 3.557713 
1 1 1    8    3   22 o  342.316   2.6863  1172.73   18.391  1170.50   25.939  1174.98   26.079  341.989   3.7923  342.642   3.8056 -0.6526489 5.372553 
1 1 1    8    3   23 o  176.075   1.8096  306.117   6.2224  292.516   7.9043  328.282   10.090  171.005   2.3111  181.145   2.7851 -10.14056 3.619155 
1 1 1    8    3   24 o  416.785   3.2435  1739.29   27.037  1744.82   38.311  1733.81   38.160  417.445   4.5888  416.125   4.5852 1.319336 6.486957 
1 1 1    8    3   25 o  255.794   2.0957  654.288   10.717  642.082   14.893  667.395   15.433  253.323   2.9395  258.266   2.9878 -4.942871 4.191387 
1 1 1    8    3   26 o  310.064   2.4668  962.127   15.296  956.075   21.468  968.368   21.798  309.075   3.4730  311.053   3.5040 -1.978424 4.933512 
1 1 1    8    3   27 o  133.404   1.5558  178.019   4.1507  175.926   5.8439  180.150   5.8965  132.613   2.2034  134.195   2.1970 -1.582870 3.111525 
1 1 1    8    3   28 o  170.768   1.8190  289.364   6.0627  281.151   7.7179  302.602   9.7975  167.638   2.3019  173.897   2.8171 -6.258545 3.637954 
1 1 1    8    3   29 o  442.980   3.4460  1966.72   30.530  1967.11   43.156  1966.32   43.196  443.025   4.8707  442.935   4.8761 0.8966064E-01 6.891984 
1 1 1    8    3   30 o   56.870   2.8542   31.313   3.1848   38.313   5.1513   26.982   4.0520   61.839   4.1651   51.901   3.9036 9.938114 5.708412 
1 1 1    8    3   31 o  213.508   1.8317  456.218   7.8217  455.425   11.025  457.021   11.099  213.322   2.5840  213.695   2.5969 -0.3725128 3.663465 
1 1 1    8    3   32 o  230.277   1.9295  530.678   8.8856  536.047   12.679  525.494   12.456  231.421   2.7394  229.133   2.7182 2.287674 3.859080 
1 1 1    8    3   33 o  341.284   2.6921  1166.66   18.374  1178.40   26.201  1155.29   25.773  342.972   3.8197  339.596   3.7947 3.375488 5.384263 
1 1 1    8    3   34 o  134.186   1.7013  177.633   4.4121  189.942   7.3512  170.702   5.5161  137.757   2.6682  130.616   2.1116 7.140991 3.402621 
1 1 1    8    3   35 o  266.595   2.1578  711.569   11.504  717.802   16.370  705.487   16.171  267.747   3.0570  265.442   3.0461 2.305481 4.315564 
1 1 1    8    3   36 o  167.130   1.5788  279.532   5.2771  280.904   7.4608  278.159   7.4651  167.541   2.2266  166.719   2.2388 0.8214111 3.157511 
1 1 1    8    3   37 o   95.482   1.5741   91.135   3.0042   87.783   4.1669   94.762   4.3352   93.656   2.2246   97.308   2.2275 -3.651855 3.148108 
1 1 1    8    3   38 o   77.771   1.7163   60.560   2.6686   59.070   3.7869   62.029   3.7612   76.819   2.4648   78.722   2.3889 -1.903259 3.432545 
1 1 1    8    3   39 o   71.381   1.8818   50.970   2.6854   52.772   3.8608   49.282   3.7378   72.602   2.6589   70.160   2.6638 2.442001 3.763685 
1 1 1    8    3   40 o  166.337   1.5678  276.910   5.2156  277.250   7.3821  276.572   7.3699  166.438   2.2177  166.235   2.2167 0.2034302 3.135576 
1 1 1    8    3   41 o  144.881   1.4858  210.014   4.3039  212.214   6.1808  207.943   5.9967  145.617   2.1223  144.146   2.0801 1.470383 2.971684 
1 1 1    8    3   42 o  139.639   1.4838  195.163   4.1438  195.819   5.8481  194.501   5.8725  139.875   2.0905  139.403   2.1063 0.4722900 2.967580 
1 1 1    8    3   43 o  134.624   1.4679  181.301   3.9512  186.309   5.6623  176.548   5.5162  136.436   2.0751  132.814   2.0767 3.622025 2.935720 
1 1 1    8    3   44 o  105.676   1.4814  111.761   3.1303  115.108   4.4510  108.485   4.4031  107.243   2.0752  104.110   2.1147 3.132988 2.962807 
1 1 1    8    3   45 o  121.223   1.4419  147.077   3.4958  146.902   4.9348  147.253   4.9530  121.151   2.0366  121.295   2.0417 -0.1442184 2.883830 
1 1 1    8    3   46 o   48.584   2.5358   23.611   2.4601   25.503   3.5760   21.911   3.3896   50.428   3.5457   46.739   3.6261 3.689301 5.071508 
1 1 1    8    3   47 o   73.198   1.8153   53.548   2.6547   56.724   3.8551   50.683   3.6609   75.259   2.5613   71.138   2.5731 4.120399 3.630538 
1 1 1    8    3   48 o  101.803   1.5220  103.748   3.0971  103.646   4.3058  103.858   4.4581  101.753   2.1158  101.853   2.1885 -0.1003952 3.044055 
1 1 1    8    3   49 o   85.515   1.6482   73.134   2.8163   71.174   3.8828   75.310   4.0912   84.309   2.3027   86.721   2.3588 -2.412216 3.296450 
1 1 1    8    3   50 o  147.287   1.5088  217.091   4.4434  220.836   6.3754  213.555   6.1961  148.521   2.1463  146.054   2.1212 2.466965 3.017632 
1 1 1    8    3   51 o  104.442   1.5177  109.172   3.1695  106.188   4.4395  112.274   4.5266  102.986   2.1554  105.898   2.1372 -2.911400 3.035383 
1 1 1    8    3   52 o  114.776   1.4860  131.885   3.4102  131.552   4.7660  132.233   4.8816  114.630   2.0789  114.923   2.1239 -0.2934494 2.971953 
1 1 1    8    3   53 o  181.424   1.6446  329.610   5.9674  331.928   8.4690  327.325   8.4096  182.057   2.3259  180.790   2.3258 1.266525 3.289258 
1 1 1    8    3   54 o  114.826   1.4989  132.030   3.4419  132.396   4.8325  131.653   4.9035  114.989   2.1013  114.664   2.1382 0.3257523 2.997887 
1 1 1    8    3   55 o  135.641   1.4774  183.999   4.0050  177.797   5.5365  190.807   5.8005  133.247   2.0775  138.035   2.1011 -4.787048 2.954791 
1 1 1    8    3   56 o   63.802   2.0651   40.858   2.6263   45.235   3.7492   36.642   3.6800   67.168   2.7909   60.437   3.0445 6.730576 4.130145 
1 1 1    8    3   57 o  126.037   1.4897  159.126   3.7548  161.152   5.2955  157.077   5.3248  126.846   2.0874  125.228   2.1260 1.617645 2.979454 
1 1 1    8    3   58 o  147.341   1.5169  217.479   4.4699  218.956   6.3293  216.008   6.3135  147.841   2.1406  146.841   2.1498 1.000031 3.033754 
1 1 1    8    3   59 o   53.842   2.4471   29.237   2.6255   31.533   3.6707   26.832   3.7567   56.028   3.2758   51.656   3.6362 4.371422 4.894185 
1 1 1    8    3   60 o   44.161   2.9499   19.650   2.6041   19.294   3.6150   20.034   3.7546   43.749   4.1315   44.573   4.2117 -0.8240318 5.899761 
1 1 1    8    3   61 o   94.368   1.6128   89.271   3.0434   87.120   4.2777   91.476   4.3309   93.215   2.2945   95.520   2.2670 -2.305023 3.225550 
1 1 1    8    3   62 o   42.734   3.0080   18.451   2.5681   19.304   3.6161   17.583   3.6479   43.743   4.1334   41.726   4.3712 2.016869 6.016041 
1 1 1    8    3   63 o   33.346   4.0398   11.628   2.5883   8.9399   3.6239   14.428   3.6979   28.985   6.4215   37.706   4.9036 -8.721142 8.079693 
1 1 1    8    3   64 o  130.108   1.5304  169.811   3.9818  172.854   5.6225  166.749   5.6397  131.281   2.1414  128.934   2.1870 2.347198 3.060844 
1 1 1    8    3   65 o   29.827   4.6264   9.5255   2.6925   7.7785   3.7876   11.310   3.8283   26.934   6.9770   32.720   6.0776 -5.786461 9.252831 
1 1 1    8    3   66 o   76.964   1.9645   59.591   3.0235   58.193   4.2500   61.023   4.3022   76.048   2.7943   77.881   2.7620 -1.832809 3.928976 
1 1 1    8    3   67 o   96.440   1.7477   93.488   3.3704   92.356   4.7161   94.671   4.8185   95.846   2.4603   97.034   2.4829 -1.188728 3.495370 
1 1 1    8    3   68 o   46.879   3.2243   22.426   3.0230   22.264   4.2586   22.591   4.2919   46.708   4.5587   47.049   4.5611 -0.3410988 6.448687 
1 1 1    8    3   69 o   93.748   1.8982   88.588   3.5587   89.994   5.0256   87.174   5.0399   94.501   2.6590   92.995   2.7097 1.506348 3.796449 
1 1 1    8    3   70 f   44.169   3.4919   20.054   3.0846   19.807   4.3626   20.301   4.3618   43.889   4.9700   44.449   4.9065 -0.5599632 6.983881 
1 1 1    8    3   71 o   23.066   5.5836   5.4406   3.1023   5.4106   4.3854   5.4707   4.3893   23.021   7.8944   23.110   7.8984 -0.8872223E-01 11.16717 
1 1 1    8    3   72 o   28.819   5.1378   9.0479   3.1698   4.4977   4.3889   14.010   4.5830   21.717   7.8521   35.921   6.6283 -14.20427 10.27568 
1 1 1    8    3   73 o   77.500   2.2190   60.823   3.4367   60.209   4.7563   61.493   4.9712   77.109   3.0842   77.892   3.1911 -0.7837372 4.437912 
1 1 1    8    3   74 o   40.723   3.8802   17.255   3.1433   14.952   4.3178   19.853   4.5849   37.768   5.7162   43.678   5.2486 -5.909725 7.760371 
1 1 1    8    3   75 o   30.846   5.0219   10.586   3.0555   8.5220   4.3011   12.688   4.3413   27.607   7.5676   34.086   6.6038 -6.479143 10.04382 
1 1 1    8    3   76 o   19.756   5.1930   2.1038   3.3026   6.7568   4.2867  -4.6914   5.1803   24.844   7.7746   14.669   6.8866 10.17526 10.38606 
1 1 1    8    3   77 o   88.307   1.9482   78.854   3.4401   80.763   4.9203   77.029   4.8117   89.353   2.7533   87.261   2.7571 2.091591 3.896398 
1 1 1    8    3   78 o   74.739   2.4000   57.315   3.5622   62.340   4.9161   51.760   5.1689   78.314   3.1387   71.164   3.6316 7.149498 4.800033 
1 1 1    8    3   79 o   27.050   5.5046   7.7126   3.5326   2.4363   4.9067   13.391   5.0901   19.643   7.9738   34.457   7.5908 -14.81369 11.00913 
1 1 1    8    3   80 o   64.924   4.7172   42.005   4.5520   40.411   4.9570   50.581   11.498   62.751   3.9497   67.097   8.5678 -4.346077 9.434373 
1 1 1    8    3   81 o   85.787   4.1922   75.846   7.1927   75.846   7.1927  ?   ?    85.787   4.1922  ?   ?       ?      ? 
1 1 1    8    3   82 o   87.404   5.6411   80.874   9.8611   80.874   9.8611  ?   ?    87.404   5.6411  ?   ?       ?      ? 
1 1 1    8    3   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    3   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4    0 o  133.028   1.9441  177.143   5.1663  181.326   7.3984  173.162   7.2175  134.562   2.7516  131.495   2.7471 0.000000 0.000000 
1 1 1    8    4    1 o  680.893   5.2426  4646.98   71.392  4649.13  101.021  4644.83  100.907  681.050   7.4166  680.736   7.4116 0.3141479 10.48511 
1 1 1    8    4    2 o  327.027   2.5553  1070.03   16.712  1074.28   23.720  1065.85   23.550  327.670   3.6196  326.383   3.6078 1.287170 5.110510 
1 1 1    8    4    3 o  139.715   1.3887  195.221   3.8803  193.385   5.4593  197.095   5.5164  139.052   1.9631  140.379   1.9648 -1.327271 2.777435 
1 1 1    8    4    4 o  326.976   2.5537  1069.72   16.700  1069.45   23.607  1070.00   23.628  326.933   3.6103  327.018   3.6126 -0.8493042E-01 5.107378 
1 1 1    8    4    5 o  155.310   1.4572  241.250   4.5260  240.724   6.3667  241.788   6.4353  155.139   2.0519  155.481   2.0695 -0.3422089 2.914301 
1 1 1    8    4    6 o   95.354   1.4563   90.922   2.7768   88.667   3.8988   93.243   3.9556   94.155   2.0704   96.554   2.0484 -2.399071 2.912510 
1 1 1    8    4    7 o  149.663   1.4423  224.015   4.3170  226.290   6.1314  221.779   6.0794  150.416   2.0382  148.909   2.0413 1.506897 2.884610 
1 1 1    8    4    8 o  164.433   1.6318  269.630   5.2775  266.059   6.8456  274.862   8.2860  163.098   2.0986  165.768   2.4993 -2.669693 3.263532 
1 1 1    8    4    9 o  227.340   1.8534  516.983   8.4268  517.934   11.942  516.040   11.893  227.548   2.6240  227.132   2.6181 0.4161530 3.706726 
1 1 1    8    4   10 o  251.899   2.0205  634.750   10.179  635.310   14.390  634.190   14.402  252.010   2.8551  251.788   2.8599 0.2224426 4.041085 
1 1 1    8    4   11 o  274.482   2.1822  753.695   11.979  751.690   16.872  755.733   17.010  274.114   3.0776  274.850   3.0945 -0.7355957 4.364303 
1 1 1    8    4   12 o   47.758   2.6580   22.869   2.5271   20.210   3.5527   25.592   3.5956   44.940   3.9527   50.575   3.5547 -5.634907 5.315945 
1 1 1    8    4   13 o  413.513   3.2042  1711.47   26.499  1705.79   37.355  1717.22   37.597  412.823   4.5244  414.204   4.5385 -1.380310 6.408381 
1 1 1    8    4   14 o  181.369   1.6135  329.025   5.8525  328.741   8.2526  329.312   8.3011  181.291   2.2761  181.448   2.2875 -0.1571503 3.226912 
1 1 1    8    4   15 f  137.412   1.4633  188.851   4.0210  189.479   5.7353  188.243   5.6392  137.637   2.0835  137.188   2.0553 0.4493408 2.926611 
1 1 1    8    4   16 o  250.841   2.2058  629.184   10.923  627.437   14.331  631.607   16.874  250.435   2.8611  251.247   3.3580 -0.8113556 4.411588 
1 1 1    8    4   17 o  135.210   1.4789  182.757   3.9980  178.192   5.5763  187.584   5.7352  133.473   2.0889  136.946   2.0940 -3.472229 2.957747 
1 1 1    8    4   18 o  111.716   1.5406  124.829   3.4421  126.059   4.8877  123.619   4.8484  112.262   2.1769  111.170   2.1806 1.091721 3.081251 
1 1 1    8    4   19 o  161.907   1.5726  262.211   5.0922  261.924   7.1978  262.498   7.2052  161.819   2.2240  161.996   2.2239 -0.1773224 3.145163 
1 1 1    8    4   20 o  210.124   1.8008  441.680   7.5678  444.272   10.721  439.105   10.684  210.739   2.5437  209.510   2.5497 1.229218 3.601597 
1 1 1    8    4   21 o  259.724   2.1132  674.837   10.975  670.051   15.375  679.810   15.672  258.786   2.9706  260.663   3.0063 -1.876129 4.226334 
1 1 1    8    4   22 o  182.834   1.6826  334.275   6.1513  339.735   8.8207  329.106   8.5827  184.286   2.3932  181.382   2.3659 2.904938 3.365273 
1 1 1    8    4   23 o  218.358   1.8573  477.017   8.1111  476.927   11.439  477.108   11.503  218.337   2.6196  218.378   2.6337 -0.4109192E-01 3.714633 
1 1 1    8    4   24 o  135.001   1.5615  182.316   4.2160  181.805   5.9684  182.824   5.9562  134.812   2.2136  135.189   2.2029 -0.3773346 3.122965 
1 1 1    8    4   25 o  204.914   1.7834  420.100   7.3087  422.046   10.344  418.160   10.328  205.388   2.5181  204.440   2.5260 0.9479675 3.566713 
1 1 1    8    4   26 o  340.030   2.6806  1157.36   18.226  1145.94   25.501  1169.30   26.060  338.317   3.7689  341.743   3.8128 -3.425934 5.361122 
1 1 1    8    4   27 o   95.501   1.6775   91.242   3.2039   92.376   4.5583   90.135   4.5042   96.087   2.3719   94.914   2.3728 1.172920 3.355039 
1 1 1    8    4   28 o   43.740   3.1185   19.169   2.7272   18.535   3.8357   19.818   3.8784   43.007   4.4593   44.472   4.3605 -1.464745 6.236911 
1 1 1    8    4   29 o   84.243   1.8004   70.978   3.0321   73.994   4.3441   68.114   4.2341   85.987   2.5260   82.499   2.5661 3.487953 3.600818 
1 1 1    8    4   30 o   97.596   1.6083   95.302   3.1387   95.655   4.4878   94.965   4.3914   97.772   2.2951   97.420   2.2538 0.3526382 3.216687 
1 1 1    8    4   31 o  316.544   2.5068  1003.52   15.870  1007.56   22.521  999.533   22.368  317.177   3.5502  315.912   3.5401 1.264374 5.013625 
1 1 1    8    4   32 o  210.582   1.7998  443.795   7.5802  445.650   10.763  441.970   10.677  211.018   2.5503  210.146   2.5404 0.8723145 3.599699 
1 1 1    8    4   33 o   95.518   1.5683   91.303   2.9957   90.848   4.2631   91.746   4.2106   95.283   2.2371   95.754   2.1987 -0.4710846 3.136667 
1 1 1    8    4   34 o  192.188   1.6983  369.668   6.5280  371.960   9.2346  367.378   9.2293  192.784   2.3951  191.592   2.4086 1.191971 3.396699 
1 1 1    8    4   35 o  108.885   1.5127  118.618   3.2938  115.816   4.6249  121.502   4.6921  107.580   2.1495  110.190   2.1291 -2.609688 3.025473 
1 1 1    8    4   36 o   17.152   4.7717   1.6949   2.3954   1.6880   3.3511   1.7021   3.4254   17.074   6.7131   17.231   6.7831 -0.1566925 9.543376 
1 1 1    8    4   37 o   88.246   1.5919   77.953   2.8089   79.519   3.9636   76.374   3.9813   89.137   2.2233   87.355   2.2788 1.782394 3.183740 
1 1 1    8    4   38 o   55.292   2.2912   30.629   2.5272   33.602   3.6147   27.787   3.5345   57.920   3.1205   52.664   3.3557 5.255539 4.582378 
1 1 1    8    4   39 o  136.930   1.4735  187.617   4.0348  188.833   5.7664  186.451   5.6475  137.364   2.0989  136.497   2.0687 0.8674622 2.947067 
1 1 1    8    4   40 o  150.263   1.4922  225.894   4.4835  230.016   6.4208  221.972   6.2634  151.600   2.1177  148.926   2.1028 2.673676 2.984376 
1 1 1    8    4   41 o  224.827   1.8730  506.019   8.4206  514.888   12.045  497.540   11.777  226.752   2.6559  222.901   2.6417 3.851028 3.746000 
1 1 1    8    4   42 o   95.345   1.5419   90.989   2.9400   89.483   4.1441   92.516   4.1716   94.550   2.1915   96.140   2.1695 -1.589874 3.083754 
1 1 1    8    4   43 o   98.606   1.5381   97.272   3.0324  100.458   4.3413   94.236   4.2374  100.182   2.1667   97.029   2.1836 3.152702 3.076131 
1 1 1    8    4   44 f   87.943   1.5811   77.394   2.7802   76.283   3.8781   78.569   3.9876   87.294   2.2213   88.591   2.2506 -1.296822 3.162157 
1 1 1    8    4   45 o  184.767   1.6440  341.807   6.0751  341.556   8.5601  342.062   8.6231  184.699   2.3173  184.834   2.3327 -0.1352997 3.288053 
1 1 1    8    4   46 o   57.672   2.2306   33.342   2.5724   32.893   3.6536   33.783   3.6225   57.285   3.1889   58.058   3.1197 -0.7728539 4.461160 
1 1 1    8    4   47 o   90.688   1.5868   82.334   2.8778   81.122   4.0507   83.569   4.0893   90.013   2.2500   91.362   2.2380 -1.348167 3.173508 
1 1 1    8    4   48 o  116.484   1.4780  135.698   3.4405  132.640   4.7525  139.066   4.9873  115.108   2.0644  117.860   2.1158 -2.752594 2.956024 
1 1 1    8    4   49 o   76.151   1.7318   58.055   2.6370   59.478   3.7682   56.690   3.6916   77.065   2.4448   75.236   2.4533 1.828575 3.463517 
1 1 1    8    4   50 o  213.483   1.8145  456.461   7.7466  461.369   11.038  451.698   10.875  214.612   2.5715  212.353   2.5605 2.259720 3.628926 
1 1 1    8    4   51 o  139.528   1.5031  194.926   4.1941  195.707   5.9024  194.130   5.9608  139.812   2.1108  139.245   2.1404 0.5670624 3.006154 
1 1 1    8    4   52 o  157.098   1.5545  247.050   4.8835  251.137   6.9810  243.134   6.8339  158.370   2.2040  155.827   2.1928 2.542740 3.109017 
1 1 1    8    4   53 o  191.213   1.6984  366.216   6.4946  364.714   9.1119  367.767   9.2595  190.816   2.3876  191.609   2.4163 -0.7930603 3.396897 
1 1 1    8    4   54 o   86.699   1.6991   75.258   2.9449   78.547   4.2198   72.135   4.1118   88.546   2.3828   84.852   2.4229 3.693413 3.398290 
1 1 1    8    4   55 o  241.815   2.0056  586.323   9.6992  584.351   13.646  588.337   13.789  241.406   2.8263  242.223   2.8464 -0.8172455 4.011187 
1 1 1    8    4   56 o   75.847   1.8656   57.630   2.8278   60.908   4.0539   54.524   3.9464   77.949   2.6004   73.746   2.6757 4.202942 3.731132 
1 1 1    8    4   57 o  176.713   1.6473  312.922   5.8221  313.852   8.2477  311.998   8.2198  176.975   2.3302  176.451   2.3292 0.5234222 3.294673 
1 1 1    8    4   58 f  113.515   1.7842  128.247   3.9374  125.267   4.9843  133.193   6.4215  111.807   2.2290  115.223   2.7866 -3.416031 3.568382 
1 1 1    8    4   59 o   19.661   4.7275   2.7484   2.5057  -0.5858   3.4509   6.4666   3.6442   14.512   6.3273   24.809   7.0258 -10.29676 9.454957 
1 1 1    8    4   60 o   64.328   2.1197   41.516   2.7252   39.476   3.7854   43.711   3.9265   62.688   3.0192   65.969   2.9760 -3.281036 4.239384 
1 1 1    8    4   61 o  107.503   1.5913  115.878   3.4211  113.925   4.8394  117.829   4.8368  106.595   2.2700  108.411   2.2308 -1.815903 3.182655 
1 1 1    8    4   62 o   95.760   1.6614   92.040   3.1806   94.208   4.4739   89.825   4.5226   96.906   2.3084   94.614   2.3900 2.291695 3.322754 
1 1 1    8    4   63 f  114.655   1.5746  131.858   3.6073  131.498   4.9929  132.251   5.2176  114.499   2.1804  114.811   2.2722 -0.3121109 3.149130 
1 1 1    8    4   64 o   18.759   4.9721   2.1951   2.7067  -0.5215   3.8323   4.8990   3.8233   15.324   6.6745   22.194   7.3716 -6.870196 9.944269 
1 1 1    8    4   65 o   62.858   2.3580   40.066   2.9480   42.981   4.0679   36.840   4.2783   65.314   3.1141   60.401   3.5416 4.912350 4.715964 
1 1 1    8    4   66 o   89.497   1.8688   80.318   3.3384   76.521   4.5487   84.752   4.9148   87.219   2.6076   91.775   2.6776 -4.556358 3.737579 
1 1 1    8    4   67 o   35.415   4.4550   13.355   3.0381   10.110   4.2571   16.723   4.3371   30.494   7.1055   40.337   5.3761 -9.843496 8.910076 
1 1 1    8    4   68 o   56.966   2.8444   33.004   3.2385   31.363   4.5364   34.710   4.6248   55.507   4.0863   58.426   3.9578 -2.918926 5.688793 
1 1 1    8    4   69 o   57.211   2.9824   33.385   3.4090   35.442   4.8623   31.398   4.7809   58.968   4.1228   55.454   4.3107 3.514893 5.964870 
1 1 1    8    4   70 o   83.937   2.1616   71.272   3.6273   70.277   5.1806   72.228   5.0804   83.347   3.1078   84.527   3.0052 -1.180443 4.323171 
1 1 1    8    4   71 o   20.538   5.5328   3.0517   3.3031   0.4291   4.6454   5.7335   4.6976   17.456   7.4699   23.620   8.1637 -6.163855 11.06552 
1 1 1    8    4   72 o   17.611   5.2186   0.5526   3.1901  -1.7187   4.4786   2.8921   4.5452   15.348   6.9163   19.874   7.8168 -4.525268 10.43728 
1 1 1    8    4   73 o   20.307   5.3323   3.0746   3.1204   6.3012   4.3786  -0.2550   4.4480   24.170   7.8888   16.445   7.1765 7.724794 10.66466 
1 1 1    8    4   74 o   90.737   1.9310   83.230   3.5009   78.472   4.9158   88.127   4.9871   88.083   2.7904   93.390   2.6700 -5.306396 3.862051 
1 1 1    8    4   75 o   50.717   3.2931   26.863   3.2853   29.386   4.4151   23.734   4.9177   53.583   4.1199   47.851   5.1386 5.732727 6.586235 
1 1 1    8    4   76 o   41.071   3.9293   17.534   3.1884   14.112   4.3355   21.565   4.7052   36.611   5.9211   45.531   5.1670 -8.920193 7.858532 
1 1 1    8    4   77 o   27.310   5.7974   8.7168   3.2333   9.4398   3.6906   6.3297   6.7061   29.240   6.4823   25.381   9.6135 3.859257 11.59481 
1 1 1    8    4   78 o   45.780   5.1812   25.649   3.5930   27.713   4.0900   18.674   7.5199   51.974   3.9347   39.586   9.5863 12.38747 10.36243 
1 1 1    8    4   79 o   52.726   5.1276   32.118   4.0046   33.333   4.4914   27.410   8.8436   57.026   3.9380   48.425   9.4689 8.601540 10.25517 
1 1 1    8    4   80 o   45.537   7.0702   19.322   4.6711   17.040   5.0105   34.473   12.912   39.932   6.2737   51.141   12.672 -11.20947 14.14038 
1 1 1    8    4   81 o   21.465   8.8675   2.9250   6.1789   2.9250   6.1789  ?   ?    21.465   8.8675  ?   ?       ?      ? 
1 1 1    8    4   82 o   46.649   10.006   26.356   9.0661   26.356   9.0661  ?   ?    46.649   10.006  ?   ?       ?      ? 
1 1 1    8    4   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    4   86 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5    0 o  134.490   1.9925  180.204   5.3345  191.742   7.9713  170.846   7.1790  138.369   2.8832  130.610   2.7510 0.000000 0.000000 
1 1 1    8    5    1 o  122.210   1.4069  149.332   3.4379  147.364   4.7994  151.405   4.9270  121.383   1.9770  123.036   2.0023 -1.652679 2.813789 
1 1 1    8    5    2 o  397.514   3.0830  1581.37   24.509  1591.49   34.873  1571.48   34.453  398.770   4.3725  396.258   4.3473 2.512604 6.165912 
1 1 1    8    5    3 o  241.158   1.9502  581.692   9.4049  577.242   13.186  586.300   13.418  240.219   2.7445  242.096   2.7713 -1.876587 3.900302 
1 1 1    8    5    4 o  143.699   1.4499  206.537   4.1670  207.477   5.8825  205.589   5.9036  144.028   2.0421  143.371   2.0589 0.6569366 2.899868 
1 1 1    8    5    5 o  301.126   2.3706  906.808   14.272  892.894   19.863  921.658   20.520  298.741   3.3244  303.512   3.3805 -4.771179 4.741204 
1 1 1    8    5    6 o  130.334   1.4161  169.889   3.6912  168.585   5.1948  171.218   5.2459  129.829   2.0006  130.838   2.0047 -1.009613 2.832208 
1 1 1    8    5    7 o  159.535   1.4840  254.565   4.7351  254.570   6.6849  254.560   6.7081  159.537   2.0951  159.533   2.1024 0.3341675E-02 2.968085 
1 1 1    8    5    8 o  247.629   1.9980  613.429   9.8952  612.945   13.984  613.914   14.004  247.531   2.8247  247.727   2.8265 -0.1954956 3.995991 
1 1 1    8    5    9 o  176.352   1.5723  311.070   5.5455  309.970   7.8300  312.178   7.8552  176.039   2.2239  176.665   2.2232 -0.6258850 3.144593 
1 1 1    8    5   10 f   74.901   1.7660   56.117   2.6454   56.013   3.7163   56.224   3.7664   74.831   2.4831   74.971   2.5119 -0.1406021 3.532099 
1 1 1    8    5   11 o  112.650   1.4504  126.503   3.2622  134.848   4.7831  119.246   4.4607  116.111   2.0597  109.188   2.0426 6.923019 2.900812 
1 1 1    8    5   12 o  262.093   2.1037  687.217   11.027  691.438   15.653  683.057   15.537  262.892   2.9770  261.294   2.9732 1.597931 4.207406 
1 1 1    8    5   13 o  472.925   3.6581  2239.75   34.600  2242.17   48.976  2237.34   48.887  473.180   5.1752  472.670   5.1714 0.5100403 7.316126 
1 1 1    8    5   14 o  373.969   2.9159  1399.76   21.809  1406.32   30.978  1393.32   30.708  374.836   4.1322  373.101   4.1153 1.735901 5.831884 
1 1 1    8    5   15 o  126.337   1.5221  159.652   3.8459  159.901   5.4232  159.400   5.4547  126.436   2.1447  126.238   2.1605 0.1983795 3.044226 
1 1 1    8    5   16 o   31.442   4.4298   10.292   2.6864   11.098   3.7575   9.4504   3.8422   32.768   5.9531   30.115   6.5616 2.653597 8.859647 
1 1 1    8    5   17 f  368.062   2.8756  1355.75   21.165  1342.39   29.637  1369.66   30.236  366.213   4.0465  369.911   4.0870 -3.697571 5.751273 
1 1 1    8    5   18 o  243.796   2.0010  594.602   9.7564  599.407   13.883  589.914   13.714  244.769   2.8359  242.824   2.8238 1.945389 4.002070 
1 1 1    8    5   19 f  131.964   1.6734  174.876   4.3615  178.696   5.7672  169.773   6.6664  133.658   2.1575  130.270   2.5587 3.387314 3.346848 
1 1 1    8    5   20 o   27.295   4.7996   7.6408   2.7727   3.7772   3.8605   11.758   3.9850   20.870   7.3822   33.720   6.1358 -12.85040 9.599177 
1 1 1    8    5   21 o   58.029   2.4904   33.672   2.8890   34.973   4.1577   32.458   4.0172   59.112   3.5168   56.947   3.5272 2.165230 4.980863 
1 1 1    8    5   22 o  204.695   1.7775  419.179   7.2763  417.685   10.211  420.722   10.372  204.325   2.4986  205.066   2.5289 -0.7402954 3.555041 
1 1 1    8    5   23 o  192.349   1.7126  369.978   6.5864  377.667   9.4538  362.727   9.1812  194.290   2.4329  190.409   2.4109 3.880783 3.425144 
1 1 1    8    5   24 o   62.577   2.2484   39.196   2.8137   38.717   3.9835   39.674   3.9748   62.194   3.2025   62.959   3.1567 -0.7643776 4.496724 
1 1 1    8    5   25 o  219.707   1.8609  482.983   8.1762  487.659   11.657  478.456   11.471  220.753   2.6402  218.661   2.6231 2.091965 3.721717 
1 1 1    8    5   26 o   80.038   1.8526   64.068   2.9646   62.027   4.1341   66.228   4.2536   78.727   2.6256   81.350   2.6144 -2.622574 3.705235 
1 1 1    8    5   27 o  284.626   2.2823  811.009   12.991  820.122   18.525  802.193   18.223  286.198   3.2365  283.054   3.2189 3.143707 4.564657 
1 1 1    8    5   28 o  112.939   1.5285  127.622   3.4516  127.745   4.9365  127.505   4.8280  112.992   2.1844  112.886   2.1384 0.1051254 3.056905 
1 1 1    8    5   29 o  171.499   1.6039  294.078   5.4987  301.230   7.9323  287.462   7.6293  173.505   2.2859  169.495   2.2506 4.009903 3.207891 
1 1 1    8    5   30 o  257.971   2.0907  666.170   10.786  662.354   15.132  670.110   15.377  257.222   2.9415  258.721   2.9718 -1.498779 4.181344 
1 1 1    8    5   31 o  129.850   1.5934  168.815   4.0965  168.075   6.2446  169.374   5.4276  129.594   2.4093  130.106   2.0858 -0.5122528 3.186772 
1 1 1    8    5   32 o   55.292   2.3517   30.611   2.6002   31.204   3.7185   30.044   3.6373   55.816   3.3311   54.769   3.3206 1.046749 4.703439 
1 1 1    8    5   33 o   46.289   2.6974   21.473   2.4971   21.664   3.5461   21.285   3.5170   46.494   3.8136   46.084   3.8158 0.4092293 5.394758 
1 1 1    8    5   34 o   78.529   1.6992   61.697   2.6677   59.347   3.7334   64.150   3.8132   77.001   2.4243   80.057   2.3815 -3.056396 3.398363 
1 1 1    8    5   35 o  122.980   1.4474  151.346   3.5601  150.783   5.0361  151.908   5.0334  122.752   2.0514  123.209   2.0426 -0.4574890 2.894886 
1 1 1    8    5   36 o  153.716   1.4931  236.439   4.5897  235.022   6.4346  237.907   6.5485  153.248   2.0994  154.184   2.1236 -0.9364471 2.986151 
1 1 1    8    5   37 o   40.244   3.0019   16.210   2.4133   15.236   3.3296   17.288   3.5028   38.973   4.2717   41.515   4.2188 -2.542336 6.003754 
1 1 1    8    5   38 o   70.087   1.8144   49.095   2.5409   46.444   3.5155   51.995   3.6767   68.109   2.5808   72.065   2.5509 -3.956429 3.628738 
1 1 1    8    5   39 o  134.881   1.4419  182.081   3.8895  182.604   5.4772  181.549   5.5241  135.077   2.0274  134.685   2.0508 0.3918915 2.883777 
1 1 1    8    5   40 o   53.390   2.2841   28.533   2.4338   31.210   3.5041   26.038   3.3830   55.810   3.1393   50.971   3.3186 4.839241 4.568177 
1 1 1    8    5   41 o  118.492   1.4382  140.477   3.4077  143.646   4.8647  137.423   4.7751  119.804   2.0303  117.179   2.0375 2.624161 2.876374 
1 1 1    8    5   42 o  174.188   1.5689  303.675   5.4651  307.033   7.7943  300.428   7.6649  175.135   2.2252  173.242   2.2122 1.892883 3.137764 
1 1 1    8    5   43 o  116.750   1.4332  136.362   3.3449  134.299   4.6459  138.582   4.8198  115.835   2.0054  117.665   2.0481 -1.829971 2.866388 
1 1 1    8    5   44 o  311.879   2.4658  975.333   15.380  982.810   21.873  968.022   21.630  313.060   3.4934  310.699   3.4809 2.361084 4.931602 
1 1 1    8    5   45 o   94.008   1.6353   88.623   3.0686   91.202   4.2475   85.808   4.4379   95.445   2.2251   92.571   2.3970 2.873817 3.270615 
1 1 1    8    5   46 o  170.693   1.5787  291.720   5.3892  291.745   7.5880  291.695   7.6554  170.702   2.2226  170.685   2.2426 0.1657104E-01 3.157367 
1 1 1    8    5   47 o  144.086   1.4887  207.676   4.2882  202.039   5.9622  213.718   6.1722  142.062   2.0984  146.110   2.1122 -4.047134 2.977381 
1 1 1    8    5   48 o  144.405   1.4780  208.703   4.2678  206.339   5.9645  211.184   6.1094  143.568   2.0772  145.242   2.1032 -1.673538 2.956052 
1 1 1    8    5   49 o  150.941   1.5234  228.029   4.5981  233.134   6.5757  223.145   6.4319  152.594   2.1547  149.289   2.1542 3.304840 3.046814 
1 1 1    8    5   50 o  195.880   1.7134  384.220   6.7112  380.814   9.3802  387.792   9.6059  194.994   2.4053  196.768   2.4409 -1.773849 3.426857 
1 1 1    8    5   51 o   57.674   2.1906   33.363   2.5257   32.260   3.5785   34.458   3.5652   56.721   3.1545   58.628   3.0406 -1.906708 4.381289 
1 1 1    8    5   52 o  127.196   1.4915  161.942   3.7934  165.595   5.4287  158.457   5.3030  128.597   2.1107  125.795   2.1078 2.801819 2.982937 
1 1 1    8    5   53 o  171.977   1.6083  296.267   5.5316  297.273   7.8054  295.251   7.8403  172.271   2.2655  171.682   2.2834 0.5890198 3.216535 
1 1 1    8    5   54 o   40.429   3.2404   16.481   2.6169   15.666   3.7198   17.280   3.6822   39.429   4.7171   41.428   4.4441 -1.999126 6.480777 
1 1 1    8    5   55 o  172.821   1.6348  299.259   5.6492  299.494   7.9075  299.014   8.0735  172.894   2.2868  172.748   2.3368 0.1457825 3.269565 
1 1 1    8    5   56 f  100.242   1.6211  100.687   3.2494  103.325   4.6120   98.087   4.5789  101.547   2.2708   98.936   2.3141 2.611008 3.242184 
1 1 1    8    5   57 o  104.537   1.5994  109.341   3.3411  115.303   4.8326  103.881   4.6244  107.264   2.2527  101.810   2.2711 5.453537 3.198828 
1 1 1    8    5   58 o  119.229   1.5395  142.424   3.6667  141.486   5.0568  143.464   5.3244  118.821   2.1279  119.637   2.2252 -0.8159943 3.078918 
1 1 1    8    5   59 o  160.326   1.6100  257.703   5.1621  257.190   7.2468  258.230   7.3551  160.167   2.2623  160.485   2.2915 -0.3180389 3.220085 
1 1 1    8    5   60 o  142.533   1.5807  203.628   4.5019  202.420   6.2247  204.953   6.5189  142.098   2.1903  142.969   2.2798 -0.8714447 3.161481 
1 1 1    8    5   61 o  110.304   1.6307  122.059   3.5969  125.023   5.1074  119.143   5.0665  111.635   2.2875  108.973   2.3247 2.662514 3.261423 
1 1 1    8    5   62 o   29.564   4.7645   9.3346   2.7835   6.9074   3.8746   11.923   4.0015   25.507   7.2512   33.620   6.1824 -8.113224 9.528995 
1 1 1    8    5   63 o   91.584   1.7966   84.092   3.2878   79.753   4.5426   88.866   4.7645   89.106   2.5490   94.061   2.5327 -4.955765 3.593288 
1 1 1    8    5   64 o  100.674   1.7231  101.821   3.4677  101.659   4.8287  101.993   4.9832  100.599   2.4000  100.750   2.4731 -0.1513062 3.446141 
1 1 1    8    5   65 o   18.645   5.1950   1.5697   3.0194  -1.1218   4.2212   4.3894   4.3206   15.504   6.8645   21.785   7.7992 -6.281721 10.38990 
1 1 1    8    5   66 o  130.884   1.7083  172.313   4.4706  175.398   6.2939  169.172   6.3514  132.077   2.3827  129.691   2.4487 2.385376 3.416574 
1 1 1    8    5   67 o  122.497   1.7711  150.949   4.3363  143.691   6.0484  158.625   6.2200  119.460   2.5316  125.533   2.4775 -6.072899 3.542126 
1 1 1    8    5   68 o  110.640   1.8060  123.336   3.9957  124.805   5.6221  121.835   5.6800  111.315   2.5253  109.965   2.5826 1.350525 3.612061 
1 1 1    8    5   69 o   23.951   5.7213   5.9165   3.2926   7.1488   4.5743   4.5915   4.7431   25.665   8.0311   22.237   8.1507 3.428303 11.44260 
1 1 1    8    5   70 o  109.914   1.9020  121.962   4.1798  125.853   5.9329  118.128   5.8896  111.667   2.6565  108.160   2.7226 3.506424 3.803904 
1 1 1    8    5   71 f   48.995   3.5824   24.802   3.5059   23.176   4.9132   26.488   5.0040   47.320   5.1915   50.670   4.9379 -3.349995 7.164842 
1 1 1    8    5   72 o   53.049   3.3883   29.003   3.5862   28.141   4.8769   30.018   5.2917   52.236   4.6682   53.862   4.9122 -1.626495 6.776578 
1 1 1    8    5   73 o   42.010   4.1162   18.708   3.4188   20.991   4.7243   16.198   4.9537   44.911   5.2597   39.109   6.3332 5.801598 8.232463 
1 1 1    8    5   74 o   74.447   2.1836   55.822   3.1654   54.728   4.0223   57.601   5.1303   73.600   2.7326   75.294   3.4068 -1.694382 4.367286 
1 1 1    8    5   75 o   15.233   5.0133  -2.5533   3.2041  -1.8256   3.6612  -4.9334   6.6216   13.559   6.1653   16.906   7.9071 -3.346465 10.02665 
1 1 1    8    5   76 o   40.314   5.0136   17.105   3.3706   16.457   3.8521   19.219   6.9619   39.835   4.8351   40.792   8.7846 -0.9569473 10.02730 
1 1 1    8    5   77 o   67.180   3.2452   45.634   3.6906   44.670   4.2032   48.877   7.7115   66.273   3.1711   68.086   5.6630 -1.812737 6.490463 
1 1 1    8    5   78 o   75.885   3.4414   59.176   4.1061   58.820   4.5683   60.675   9.3689   76.151   2.9995   75.619   6.1948 0.5316772 6.882726 
1 1 1    8    5   79 o   56.879   6.4142   38.487   4.6992   39.053   5.0744   35.080   12.452   61.587   4.1197   52.171   12.149 9.415802 12.82848 
1 1 1    8    5   80 o   31.901   8.6644   11.951   5.6704   11.951   5.6704  ?   ?    31.901   8.6644  ?   ?       ?      ? 
1 1 1    8    5   81 o   84.452   4.0861   73.483   6.9015   73.483   6.9015  ?   ?    84.452   4.0861  ?   ?       ?      ? 
1 1 1    8    5   82 o   65.576   7.3331   48.262   9.6175   48.262   9.6175  ?   ?    65.576   7.3331  ?   ?       ?      ? 
1 1 1    8    5   83 o   23.075   11.393 -22.1009   19.218 -22.1009   19.218  ?   ?    23.075   11.393  ?   ?       ?      ? 
1 1 1    8    5   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    5   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6    0 o   58.806   3.1521   34.821   3.6401   38.339   5.5583   32.179   4.8167   61.395   4.5773   56.216   4.3350 0.000000 0.000000 
1 1 1    8    6    1 f  178.378   1.5855  318.024   5.6528  325.185   8.1666  311.436   7.8325  180.304   2.2647  176.452   2.2194 3.852005 3.170904 
1 1 1    8    6    2 o  290.570   2.2992  844.637   13.360  853.151   19.083  836.454   18.710  292.004   3.2676  289.135   3.2355 2.869843 4.598386 
1 1 1    8    6    3 o   66.842   1.9492   44.686   2.6055   44.009   3.6509   45.389   3.7195   66.326   2.7522   67.358   2.7610 -1.032188 3.898456 
1 1 1    8    6    4 o   80.607   1.7239   64.995   2.7791   64.846   3.9218   65.144   3.9388   80.514   2.4355   80.699   2.4405 -0.1845322 3.447809 
1 1 1    8    6    5 o  255.276   2.0566  651.784   10.498  660.102   15.029  643.859   14.670  256.865   2.9254  253.687   2.8914 3.178574 4.113163 
1 1 1    8    6    6 o  205.056   1.7380  420.583   7.1275  423.810   10.142  417.435   10.019  205.832   2.4636  204.279   2.4523 1.553665 3.476038 
1 1 1    8    6    7 o  388.977   3.0259  1513.80   23.531  1540.22   33.851  1489.10   32.734  392.257   4.3149  385.698   4.2435 6.559021 6.051881 
1 1 1    8    6    8 o  173.470   1.5887  300.911   5.5103  297.452   7.6848  304.571   7.9054  172.444   2.2282  174.495   2.2652 -2.050690 3.177439 
1 1 1    8    6    9 o  309.649   2.4409  959.357   15.115  967.328   21.546  951.633   21.209  310.915   3.4650  308.384   3.4388 2.530975 4.881735 
1 1 1    8    6   10 o  135.243   1.5016  182.939   4.0613  186.208   5.7692  179.726   5.7183  136.441   2.1142  134.045   2.1330 2.396271 3.003225 
1 1 1    8    6   11 o  143.468   1.5313  205.596   4.3904  213.214   6.3655  198.686   6.0633  145.998   2.1800  140.937   2.1511 5.061188 3.062590 
1 1 1    8    6   12 o  256.086   2.0796  655.768   10.647  668.243   15.327  644.136   14.800  258.437   2.9653  253.735   2.9165 4.702332 4.159169 
1 1 1    8    6   13 o  232.677   1.9235  541.534   8.9499  547.298   12.781  535.990   12.536  233.891   2.7324  231.463   2.7080 2.427887 3.846974 
1 1 1    8    6   14 o  223.046   1.8702  497.695   8.3427  500.160   11.848  495.272   11.750  223.593   2.6494  222.498   2.6404 1.095032 3.740444 
1 1 1    8    6   15 o  306.335   2.4247  938.952   14.853  949.237   21.227  929.086   20.791  307.977   3.4461  304.693   3.4118 3.284180 4.849343 
1 1 1    8    6   16 o  182.572   1.6569  333.446   6.0498  334.033   8.5964  332.870   8.5156  182.731   2.3522  182.413   2.3341 0.3179474 3.313775 
1 1 1    8    6   17 o  161.023   1.5817  259.383   5.0937  257.076   7.2042  261.689   7.2030  160.307   2.2470  161.739   2.2267 -1.432434 3.163453 
1 1 1    8    6   18 o  324.075   2.5549  1051.29   16.560  1052.40   23.436  1050.19   23.402  324.245   3.6139  323.905   3.6125 0.3405457 5.109806 
1 1 1    8    6   19 o  214.359   1.8257  459.739   7.8267  460.510   11.117  458.982   11.021  214.536   2.5908  214.181   2.5729 0.3554077 3.651332 
1 1 1    8    6   20 o  100.111   1.6172  100.252   3.2367  100.838   4.6503   99.702   4.5079  100.394   2.3160   99.828   2.2578 0.5658875 3.234433 
1 1 1    8    6   21 o  211.578   1.8093  447.930   7.6563  449.681   10.856  446.198   10.800  211.990   2.5605  211.167   2.5571 0.8222504 3.618696 
1 1 1    8    6   22 o  297.836   2.3683  887.770   14.104  902.267   20.242  874.092   19.662  300.195   3.3714  295.476   3.3271 4.719635 4.736695 
1 1 1    8    6   23 o  150.826   1.5155  227.597   4.5710  228.296   6.5151  226.918   6.4148  151.054   2.1565  150.598   2.1298 0.4556427 3.030946 
1 1 1    8    6   24 o   99.601   1.5852   99.108   3.1553  103.467   4.5737   95.149   4.3585  101.688   2.2489   97.515   2.2348 4.172691 3.170460 
1 1 1    8    6   25 o  255.892   2.0751  655.494   10.620  656.264   15.028  654.727   15.010  256.042   2.9346  255.742   2.9346 0.3000641 4.150167 
1 1 1    8    6   26 o  203.698   1.7455  415.222   7.1109  413.525   10.005  416.955   10.109  203.278   2.4608  204.118   2.4762 -0.8403778 3.491023 
1 1 1    8    6   27 o  166.736   1.5645  278.177   5.2171  279.275   7.3952  277.088   7.3610  167.064   2.2133  166.408   2.2117 0.6555176 3.128951 
1 1 1    8    6   28 o   77.418   1.7531   59.941   2.7131   62.721   3.8904   57.309   3.7855   79.165   2.4571   75.671   2.5013 3.494064 3.506280 
1 1 1    8    6   29 f  102.654   1.5160  105.418   3.1114  106.514   4.4668  104.385   4.3365  103.172   2.1647  102.137   2.1229 1.035202 3.031947 
1 1 1    8    6   30 o  172.427   1.5777  297.422   5.4390  293.451   7.5773  301.643   7.8120  171.242   2.2125  173.613   2.2498 -2.371658 3.155427 
1 1 1    8    6   31 o  178.226   1.6008  317.901   5.7060  318.442   8.0554  317.357   8.0837  178.378   2.2580  178.073   2.2698 0.3051147 3.201598 
1 1 1    8    6   32 o  128.852   1.4505  166.133   3.7379  164.907   5.2640  167.379   5.3086  128.373   2.0503  129.331   2.0523 -0.9585114 2.901007 
1 1 1    8    6   33 o  200.955   1.7154  404.196   6.8940  407.319   9.7975  401.133   9.7024  201.723   2.4285  200.186   2.4233 1.537201 3.430743 
1 1 1    8    6   34 o   74.469   1.8096   55.612   2.6893   59.662   3.7943   51.523   3.8122   77.202   2.4574   71.737   2.6570 5.464935 3.619187 
1 1 1    8    6   35 o  146.116   1.4535  213.564   4.2467  217.713   6.0893  209.635   5.9254  147.496   2.0642  144.735   2.0470 2.761230 2.907092 
1 1 1    8    6   36 o  155.927   1.4836  243.316   4.6264  245.559   6.5716  241.113   6.5143  156.640   2.0977  155.215   2.0985 1.424591 2.967134 
1 1 1    8    6   37 o  170.894   1.5463  292.297   5.2847  296.282   7.5131  288.395   7.4350  172.047   2.1835  169.741   2.1901 2.305923 3.092571 
1 1 1    8    6   38 o  156.382   1.4883  244.719   4.6540  241.989   6.5118  247.570   6.6540  155.491   2.0939  157.273   2.1155 -1.781296 2.976526 
1 1 1    8    6   39 o  212.860   1.7743  453.643   7.5534  455.597   10.731  451.724   10.634  213.314   2.5153  212.406   2.5031 0.9073944 3.548612 
1 1 1    8    6   40 o  135.036   1.4362  182.487   3.8785  184.696   5.5121  180.320   5.4584  135.845   2.0288  134.226   2.0333 1.619110 2.872319 
1 1 1    8    6   41 o   82.976   1.6256   68.919   2.6975   69.912   3.8461   67.958   3.7843   83.564   2.3013   82.388   2.2966 1.175728 3.251233 
1 1 1    8    6   42 o   96.584   1.5076   93.346   2.9115   91.222   4.0728   95.566   4.1638   95.460   2.1332   97.707   2.1308 -2.246819 3.015100 
1 1 1    8    6   43 o  130.076   2.0375  169.518   5.2968  169.428   7.3513  169.615   7.6386  130.044   2.8264  130.107   2.9355 -0.6207275E-01 4.075060 
1 1 1    8    6   44 o  150.688   1.4723  227.308   4.4372  227.790   6.2873  226.830   6.2632  150.847   2.0840  150.529   2.0804 0.3176422 2.944666 
1 1 1    8    6   45 o  193.308   1.6741  374.081   6.4713  380.929   9.2566  367.534   9.0504  195.037   2.3730  191.578   2.3621 3.458359 3.348231 
1 1 1    8    6   46 o  106.831   1.4703  114.243   3.1414  115.030   4.4692  113.474   4.4164  107.194   2.0846  106.468   2.0741 0.7265091 2.940647 
1 1 1    8    6   47 o  237.932   1.9465  567.222   9.2624  566.096   13.061  568.363   13.138  237.695   2.7474  238.169   2.7580 -0.4737091 3.892939 
1 1 1    8    6   48 o  115.773   1.4420  134.160   3.3386  135.939   4.7607  132.439   4.6834  116.528   2.0427  115.018   2.0359 1.509567 2.884048 
1 1 1    8    6   49 o   66.937   1.9771   44.926   2.6392   49.416   3.7671   40.598   3.6987   70.229   2.6820   63.645   2.9057 6.583942 3.954298 
1 1 1    8    6   50 f   84.778   1.6420   72.006   2.7834   73.670   3.9249   70.322   3.9478   85.766   2.2881   83.791   2.3558 1.975212 3.284076 
1 1 1    8    6   51 o   85.708   1.7078   73.685   2.9235   77.593   4.1154   69.705   4.1537   88.010   2.3380   83.407   2.4900 4.603043 3.415648 
1 1 1    8    6   52 o   78.257   1.7682   61.339   2.7665   60.259   3.8502   62.492   3.9777   77.546   2.4825   78.968   2.5186 -1.421661 3.536397 
1 1 1    8    6   53 o   78.793   1.8343   62.238   2.8889   59.432   4.0673   65.095   4.1039   76.997   2.6412   80.589   2.5462 -3.591568 3.668684 
1 1 1    8    6   54 o  111.692   1.5113  124.972   3.3758  125.898   4.7636  124.038   4.7845  112.109   2.1246  111.275   2.1499 0.8333359 3.022526 
1 1 1    8    6   55 o   37.367   3.3928   14.128   2.5284   13.497   3.6631   14.702   3.4942   36.553   5.0107   38.182   4.5758 -1.629326 6.785616 
1 1 1    8    6   56 o   42.336   3.0189   18.104   2.5487   19.672   3.6032   16.534   3.6057   44.189   4.0771   40.483   4.4533 3.705364 6.037740 
1 1 1    8    6   57 o  119.332   1.5243  142.727   3.6379  143.120   5.1461  142.335   5.1434  119.497   2.1532  119.168   2.1581 0.3289108 3.048539 
1 1 1    8    6   58 o   76.781   1.9008   59.172   2.9163   55.907   4.0983   62.520   4.1507   74.630   2.7457   78.933   2.6292 -4.302994 3.801572 
1 1 1    8    6   59 o  115.023   1.5723  132.411   3.6130  127.415   4.9684  138.018   5.2635  112.728   2.2037  117.319   2.2433 -4.591209 3.144620 
1 1 1    8    6   60 o   84.571   1.8557   71.840   3.1381   70.141   4.4323   73.547   4.4436   83.564   2.6521   85.577   2.5963 -2.012604 3.711331 
1 1 1    8    6   61 f   49.037   2.9143   24.337   2.8261   19.805   3.9153   29.267   4.0835   44.224   4.4267   53.850   3.7916 -9.625984 5.828547 
1 1 1    8    6   62 o   85.788   1.8660   73.776   3.1968   68.654   4.4059   79.472   4.6456   82.646   2.6655   88.929   2.6120 -6.282509 3.731935 
1 1 1    8    6   63 o  108.912   1.6929  119.118   3.6867  116.321   5.1507  122.056   5.2791  107.601   2.3934  110.222   2.3948 -2.620529 3.385763 
1 1 1    8    6   64 f   23.809   5.3025   5.6686   2.9963   2.7288   4.2448   8.5877   4.2299   19.510   7.5810   28.109   7.4160 -8.598890 10.60508 
1 1 1    8    6   65 o   32.213   4.7552   11.130   3.0260   8.0157   4.2328   14.386   4.3275   27.118   7.5373   37.308   5.7998 -10.18993 9.510467 
1 1 1    8    6   66 f   87.964   2.0354   78.101   3.5795   79.100   5.0119   77.062   5.1139   88.551   2.8300   87.377   2.9264 1.174271 4.070900 
1 1 1    8    6   67 o   43.875   3.8661   19.973   3.3690   17.279   4.7464   22.709   4.7829   40.786   5.8186   46.963   5.0922 -6.176640 7.732167 
1 1 1    8    6   68 f   48.755   3.5960   24.505   3.4987   22.361   4.8697   26.792   5.0299   46.508   5.2353   51.001   4.9312 -4.493549 7.192016 
1 1 1    8    6   69 o  131.461   1.8771  174.297   4.9157  173.044   6.6505  175.805   7.2983  130.992   2.5385  131.929   2.7660 -0.9372101 3.754288 
1 1 1    8    6   70 o   52.813   3.2377   28.701   3.4013   29.088   4.5977   28.234   5.0550   53.286   4.3142   52.340   4.8290 0.9456673 6.475474 
1 1 1    8    6   71 o   74.599   2.2291   57.217   3.1962   59.430   4.0468   53.548   5.2109   76.702   2.6380   72.496   3.5939 4.206100 4.458202 
1 1 1    8    6   72 o   36.349   5.0782   13.555   3.2255   12.548   3.7354   16.508   6.3955   34.699   5.3824   37.998   8.6129 -3.298306 10.15644 
1 1 1    8    6   73 o   27.408   5.9190   8.1376   3.2835   7.9628   3.8343   8.6182   6.3586   26.815   7.0543   28.001   9.5066 -1.185825 11.83797 
1 1 1    8    6   74 o   60.654   3.2239   36.549   3.4941   34.920   4.0694   41.122   6.8162   58.562   3.4745   62.745   5.4316 -4.183308 6.447825 
1 1 1    8    6   75 o   94.125   2.3537   90.686   3.9284   91.310   4.6073   89.023   7.5190   95.109   2.4221   93.141   4.0364 1.968391 4.707335 
1 1 1    8    6   76 o   71.519   3.1303   52.191   3.8738   51.554   4.4662   54.128   7.7837   71.215   3.1357   71.822   5.4187 -0.6071091 6.260595 
1 1 1    8    6   77 o   52.337   4.6058   25.629   4.1182   22.652   4.6312   36.876   9.0024   46.683   4.9603   57.990   7.7620 -11.30783 9.211576 
1 1 1    8    6   78 o   63.389   5.9848   46.511   5.0202   47.089   5.4540   43.301   12.845   67.670   4.0298   59.107   11.271 8.562229 11.96957 
1 1 1    8    6   79 o   90.321   4.3821   45.811   5.4722   32.706   5.7542  169.760   17.697   55.872   5.1495  124.770   7.0917 -68.89831 8.764137 
1 1 1    8    6   80 f   40.180   8.5697   18.803   6.6832   18.803   6.6832  ?   ?    40.180   8.5697  ?   ?       ?      ? 
1 1 1    8    6   81 o   19.752   8.7811  -0.0067   7.0001  -0.0067   7.0001  ?   ?    19.752   8.7811  ?   ?       ?      ? 
1 1 1    8    6   82 o   84.920   8.6331   84.629   14.663   84.629   14.663  ?   ?    84.920   8.6331  ?   ?       ?      ? 
1 1 1    8    6   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    6   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    7    0 o  160.207   2.2014  255.849   7.0312  236.438   9.5829  278.485   10.349  153.647   3.1213  166.767   3.1051 0.000000 0.000000 
1 1 1    8    7    1 o  209.463   1.7831  438.918   7.4697  439.876   10.605  437.974   10.523  209.690   2.5288  209.237   2.5146 0.4532471 3.566223 
1 1 1    8    7    2 o  168.918   1.5886  285.377   5.3662  288.541   7.6577  282.325   7.5220  169.838   2.2544  167.999   2.2387 1.839035 3.177136 
1 1 1    8    7    3 f  138.704   1.5131  192.432   4.1972  193.383   5.9825  191.511   5.8900  139.042   2.1513  138.367   2.1284 0.6740570 3.026253 
1 1 1    8    7    4 o  255.871   2.0720  655.063   10.604  655.040   15.003  655.086   14.989  255.867   2.9317  255.876   2.9289 -0.9246826E-02 4.144083 
1 1 1    8    7    5 o   67.834   2.1002   46.056   2.8429   50.157   4.0575   42.101   3.9845   70.802   2.8654   64.865   3.0714 5.937172 4.200442 
1 1 1    8    7    6 o  253.098   2.0572  640.946   10.414  642.315   14.736  639.581   14.718  253.368   2.9081  252.828   2.9106 0.5399323 4.114448 
1 1 1    8    7    7 o   71.574   2.0830   51.259   2.9818   50.994   4.2143   51.524   4.2196   71.389   2.9517   71.759   2.9401 -0.3707352 4.166097 
1 1 1    8    7    8 f   78.785   2.1185   61.610   3.2969   59.104   4.2984   65.190   5.1384   76.859   2.7963   80.712   3.1832 -3.853401 4.236968 
1 1 1    8    7    9 o  290.711   2.3155  845.101   13.455  864.793   19.431  826.961   18.650  293.960   3.3050  287.462   3.2438 6.497833 4.630959 
1 1 1    8    7   10 o  121.252   1.5419  147.079   3.7388  149.424   5.2898  144.738   5.2852  122.218   2.1641  120.286   2.1969 1.932335 3.083782 
1 1 1    8    7   11 o  100.085   1.6476  100.191   3.2974  102.976   4.6965   97.484   4.6305  101.456   2.3145   98.714   2.3454 2.742836 3.295170 
1 1 1    8    7   12 o  162.881   1.5601  265.010   5.0777  274.761   7.3727  256.211   7.0036  165.727   2.2243  160.036   2.1881 5.691437 3.120191 
1 1 1    8    7   13 o  154.803   1.5402  239.393   4.7644  247.916   6.9145  231.688   6.5742  157.422   2.1962  152.184   2.1600 5.238419 3.080355 
1 1 1    8    7   14 o  260.667   2.1079  678.688   10.974  703.685   16.044  656.714   15.043  265.165   3.0253  256.168   2.9362 8.996918 4.215883 
1 1 1    8    7   15 o   78.841   1.8995   61.999   2.9900   65.840   4.3866   58.666   4.0863   81.114   2.7040   76.569   2.6684 4.545624 3.798946 
1 1 1    8    7   16 o  165.565   1.5686  274.141   5.1927  278.930   7.4489  269.613   7.2427  166.971   2.2306  164.159   2.2060 2.811386 3.137190 
1 1 1    8    7   17 o  285.220   2.2753  813.935   12.973  829.686   18.685  799.275   18.027  287.880   3.2453  282.560   3.1900 5.319824 4.550585 
1 1 1    8    7   18 o  110.664   1.5241  122.101   3.3653  128.589   4.9725  116.617   4.5713  113.366   2.1931  107.962   2.1171 5.404053 3.048264 
1 1 1    8    7   19 o  112.801   1.5242  127.327   3.4382  125.437   4.8715  129.202   4.8532  111.967   2.1754  113.636   2.1354 -1.669106 3.048377 
1 1 1    8    7   20 o  215.687   1.8216  465.082   7.8518  478.170   11.375  453.171   10.852  218.581   2.6020  212.794   2.5498 5.786957 3.643104 
1 1 1    8    7   21 o  197.057   1.7164  388.592   6.7642  388.834   9.5983  388.353   9.5342  197.117   2.4347  196.996   2.4199 0.1209717 3.432709 
1 1 1    8    7   22 o  265.595   2.1399  706.200   11.367  707.317   16.084  705.085   16.067  265.805   3.0256  265.385   3.0271 0.4198608 4.279874 
1 1 1    8    7   23 o  255.506   2.0708  653.486   10.582  658.312   15.056  648.776   14.875  256.437   2.9355  254.574   2.9216 1.862946 4.141643 
1 1 1    8    7   24 f  234.261   1.9278  549.282   9.0317  546.742   12.686  551.894   12.861  233.712   2.7141  234.809   2.7386 -1.096512 3.855675 
1 1 1    8    7   25 o  127.970   1.6345  163.656   4.0917  164.974   6.5154  162.798   5.2578  128.385   2.5374  127.555   2.0610 0.8300705 3.268969 
1 1 1    8    7   26 o  193.668   1.6814  375.272   6.5115  380.947   9.3181  369.855   9.1029  195.098   2.3880  192.238   2.3676 2.859756 3.362796 
1 1 1    8    7   27 o  181.307   1.6126  328.986   5.8476  330.981   8.2684  326.989   8.2710  181.857   2.2733  180.756   2.2879 1.100784 3.225288 
1 1 1    8    7   28 o   61.176   2.1195   37.472   2.5930   38.009   3.6927   36.951   3.6420   61.608   2.9970   60.744   2.9978 0.8636551 4.238965 
1 1 1    8    7   29 f  153.159   1.4995  234.656   4.5924  239.367   6.5765  230.173   6.4159  154.658   2.1261  151.659   2.1152 2.998749 2.999101 
1 1 1    8    7   30 o  136.317   1.4494  185.817   3.9500  190.916   5.6833  181.052   5.4939  138.124   2.0573  134.509   2.0422 3.614761 2.898825 
1 1 1    8    7   31 o   35.190   3.6919   12.762   2.4893   15.393   3.5150   10.115   3.5258   39.167   4.4871   31.212   5.8639 7.955376 7.383754 
1 1 1    8    7   32 f   91.815   1.5669   84.365   2.8761   84.179   4.0070   84.563   4.1308   91.711   2.1845   91.918   2.2470 -0.2066269 3.133871 
1 1 1    8    7   33 o  123.653   1.4336  153.002   3.5451  154.735   5.0415  151.306   4.9860  124.346   2.0272  122.960   2.0275 1.385376 2.867103 
1 1 1    8    7   34 o  111.674   1.4642  124.820   3.2703  125.298   4.6097  124.336   4.6401  111.890   2.0599  111.459   2.0815 0.4314270 2.928497 
1 1 1    8    7   35 f  191.543   1.6562  367.289   6.3446  366.412   8.9380  368.181   9.0077  191.313   2.3360  191.773   2.3485 -0.4601593 3.312447 
1 1 1    8    7   36 o   46.508   2.6180   21.693   2.4346   21.396   3.4624   21.984   3.4241   46.191   3.7479   46.825   3.6562 -0.6337204 5.235931 
1 1 1    8    7   37 o   30.719   4.0904   9.8126   2.4206   10.127   3.4077   9.4927   3.4390   31.241   5.6622   30.197   5.9048 1.044249 8.180875 
1 1 1    8    7   38 o  134.146   1.4263  180.077   3.8261  178.240   5.3573  181.989   5.4662  133.449   2.0072  134.844   2.0269 -1.395111 2.852569 
1 1 1    8    7   39 o  139.253   1.4339  194.075   3.9932  195.418   5.6954  192.777   5.6003  139.725   2.0381  138.780   2.0177 0.9459076 2.867881 
1 1 1    8    7   40 o  254.938   2.0554  651.181   10.480  649.604   14.770  652.780   14.873  254.628   2.9003  255.247   2.9134 -0.6195221 4.110885 
1 1 1    8    7   41 o  198.355   1.6967  393.976   6.7308  395.965   9.5354  392.001   9.5022  198.855   2.3976  197.856   2.4013 0.9982910 3.393317 
1 1 1    8    7   42 o   86.993   1.5864   75.769   2.7601   76.096   3.9173   75.447   3.8897   87.179   2.2467   86.806   2.2404 0.3722534 3.172885 
1 1 1    8    7   43 o  123.328   1.4390  152.295   3.5477  157.792   5.0215  146.817   5.0130  125.553   1.9998  121.104   2.0697 4.449196 2.877979 
1 1 1    8    7   44 o  187.309   1.6406  351.304   6.1458  353.776   8.7195  348.864   8.6636  187.964   2.3195  186.654   2.3208 1.309418 3.281138 
1 1 1    8    7   45 o  101.146   1.5168  102.422   3.0680  104.487   4.3551  100.388   4.3228  102.158   2.1315  100.133   2.1586 2.025520 3.033614 
1 1 1    8    7   46 o   91.700   1.5800   84.186   2.8951   84.543   4.1894   83.860   4.0053   91.883   2.2798   91.516   2.1883 0.3670502 3.160073 
1 1 1    8    7   47 o   80.845   1.7059   65.447   2.7573   67.828   3.9289   63.135   3.8706   82.295   2.3871   79.394   2.4376 2.900970 3.411713 
1 1 1    8    7   48 o   17.957   4.8688   2.2145   2.4526   2.5913   3.4285   1.8196   3.5098   18.430   6.8995   17.485   6.8716 0.9449806 9.737638 
1 1 1    8    7   49 o   47.118   2.6739   22.386   2.5103   20.818   3.6201   23.838   3.4840   45.512   3.9771   48.724   3.5752 -3.212513 5.347827 
1 1 1    8    7   50 o  104.151   1.5202  108.623   3.1662  110.043   4.5183  107.252   4.4382  104.820   2.1553  103.482   2.1444 1.337326 3.040338 
1 1 1    8    7   51 o  135.862   1.4744  184.867   4.0061  187.462   5.6762  182.292   5.6548  136.813   2.0745  134.911   2.0957 1.901993 2.948815 
1 1 1    8    7   52 o   30.937   4.2267   10.043   2.5411   7.6414   3.6282   12.356   3.5601   26.892   6.7504   34.982   5.0885 -8.089977 8.453431 
1 1 1    8    7   53 o  117.512   1.4989  138.372   3.5216  139.969   4.9351  136.716   5.0267  118.206   2.0875  116.818   2.1515 1.387688 2.997782 
1 1 1    8    7   54 o   25.404   4.8010   6.8004   2.6020   9.4352   3.6362   4.0357   3.7248   29.911   6.2785   20.898   7.2650 9.013382 9.602042 
1 1 1    8    7   55 o   39.911   3.3058   16.155   2.6289   17.330   3.6636   14.907   3.7744   41.435   4.4209   38.387   4.9163 3.047840 6.611680 
1 1 1    8    7   56 o   65.046   2.1036   42.514   2.7355   41.292   3.8812   43.720   3.8562   64.112   3.0269   65.980   2.9222 -1.868370 4.207295 
1 1 1    8    7   57 o   17.112   4.9242   1.2283   2.6550   1.8175   3.7259   0.6206   3.7843   17.764   7.0486   16.460   6.8781 1.304329 9.848396 
1 1 1    8    7   58 o   56.508   2.4151   32.145   2.7228   31.932   3.7168   32.391   4.0000   56.320   3.2997   56.696   3.5276 -0.3766098 4.830287 
1 1 1    8    7   59 o   53.465   2.6127   28.922   2.7837   31.421   3.9112   26.357   3.9628   55.836   3.5024   51.094   3.8780 4.741745 5.225495 
1 1 1    8    7   60 o   67.469   2.2228   45.827   2.9991   45.664   4.2077   45.995   4.2759   67.350   3.1238   67.588   3.1632 -0.2379761 4.445654 
1 1 1    8    7   61 o  129.469   1.5987  168.237   4.1372  166.861   5.7445  169.719   5.9633  128.926   2.2278  130.011   2.2934 -1.084473 3.197314 
1 1 1    8    7   62 o  174.913   1.7167  307.525   6.0047  309.468   8.4484  305.542   8.5362  175.479   2.4072  174.348   2.4480 1.131683 3.433304 
1 1 1    8    7   63 o   62.517   2.4813   39.539   3.1023   39.614   4.4177   39.465   4.3575   62.572   3.5301   62.463   3.4881 0.1091614 4.962687 
1 1 1    8    7   64 o   70.873   2.2604   50.764   3.2023   50.531   4.4492   51.014   4.6126   70.717   3.1458   71.030   3.2469 -0.3127899 4.520901 
1 1 1    8    7   65 o   40.821   3.9673   17.252   3.2369   17.275   4.4997   17.227   4.6598   40.876   5.5041   40.766   5.7152 0.1096687 7.934694 
1 1 1    8    7   66 o   37.898   4.4681   15.294   3.2873   17.236   4.6465   13.348   4.6516   40.745   5.7018   35.051   6.8806 5.694134 8.936115 
1 1 1    8    7   67 o   27.030   5.3567   7.7535   3.1976   4.1100   4.3715   11.946   4.6894   21.195   7.8192   32.865   7.3238 -11.67085 10.71348 
1 1 1    8    7   68 o   31.876   5.6621   11.612   3.3540   12.070   3.9269   10.376   6.4486   33.487   6.0882   30.266   9.5483 3.221073 11.32415 
1 1 1    8    7   69 o   37.267   5.1058   15.927   3.3492   17.076   3.9905   13.190   6.1603   40.657   4.9075   33.876   8.9552 6.781090 10.21167 
1 1 1    8    7   70 o   26.343   5.8967   7.8515   3.3445   8.5294   3.8975   5.9585   6.5133   27.686   7.0247   25.001   9.4730 2.684414 11.79340 
1 1 1    8    7   71 o   45.001   4.5520   21.951   3.4781   22.303   4.0759   21.008   6.6713   46.603   4.3730   43.399   7.9850 3.204144 9.104026 
1 1 1    8    7   72 o   45.879   4.0499   22.157   3.4199   22.371   4.1225   21.683   6.1241   46.653   4.4183   45.105   6.7886 1.547478 8.099824 
1 1 1    8    7   73 o   26.120   6.1363   7.0296   3.4891   6.1948   4.1460   9.0556   6.4591   23.865   7.6691   28.376   9.5814 -4.510805 12.27266 
1 1 1    8    7   74 o   29.494   5.7971   10.738   3.5897   12.565   4.2564   6.2396   6.6804   33.793   6.5309   25.195   9.5799 8.597332 11.59427 
1 1 1    8    7   75 o   33.022   5.4795   15.221   3.8430   19.480   4.4369   2.4320   7.6887   43.223   5.1326   22.822   9.6828 20.40124 10.95901 
1 1 1    8    7   76 o   86.563   3.3233   81.180   4.6269   83.933   5.2426   71.483   9.8398   90.990   2.8809   82.137   5.9899 8.853584 6.646668 
1 1 1    8    7   77 o   16.403   7.4229  -1.8031   5.2137  -1.8031   5.2137  ?   ?    16.403   7.4229  ?   ?       ?      ? 
1 1 1    8    7   78 o   22.749   7.4223  -0.3690   5.4020  -0.3670   5.7695  -0.3835   15.381   18.255   8.0613   27.242   12.465 -8.987148 14.84451 
1 1 1    8    7   79 o   68.900   4.7142   49.408   6.4962   49.408   6.4962  ?   ?    68.900   4.7142  ?   ?       ?      ? 
1 1 1    8    7   80 o   25.991   10.211   7.5062   7.7480   7.5062   7.7480  ?   ?    25.991   10.211  ?   ?       ?      ? 
1 1 1    8    7   81 o   29.038   12.661   8.0836   13.822   8.0836   13.822  ?   ?    29.038   12.661  ?   ?       ?      ? 
1 1 1    8    7   82 o   33.959   14.907   19.318   19.425   19.318   19.425  ?   ?    33.959   14.907  ?   ?       ?      ? 
1 1 1    8    7   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    8    0 o  312.353   4.2887  984.714   25.399  958.239   43.101  998.800   31.438  308.968   6.9829  315.738   4.9812 0.000000 0.000000 
1 1 1    8    8    1 o  141.784   1.5345  201.105   4.3509  200.322   6.1098  201.911   6.1974  141.504   2.1589  142.064   2.1812 -0.5596619 3.068925 
1 1 1    8    8    2 o   44.327   3.2035   19.695   2.8381   19.434   4.0743   19.942   3.9557   44.039   4.6258   44.615   4.4331 -0.5762024 6.407009 
1 1 1    8    8    3 o  152.917   1.6790  232.697   5.0655  241.477   7.9008  226.568   6.6005  155.348   2.5430  150.487   2.1931 4.860077 3.357995 
1 1 1    8    8    4 o  154.717   1.5690  239.493   4.8549  241.055   6.8558  237.922   6.8758  155.223   2.2084  154.210   2.2294 1.012848 3.137995 
1 1 1    8    8    5 o   62.732   2.3157   39.376   2.9045   38.157   4.0620   40.651   4.1548   61.738   3.2897   63.725   3.2599 -1.986580 4.631321 
1 1 1    8    8    6 o   79.166   1.8827   62.667   2.9794   61.176   4.1335   64.279   4.2983   78.187   2.6433   80.145   2.6816 -1.957802 3.765372 
1 1 1    8    8    7 o  136.085   1.6579  185.093   4.4532  186.554   6.8894  184.045   5.8365  136.539   2.5229  135.630   2.1516 0.9089203 3.315754 
1 1 1    8    8    8 o  188.201   1.8112  354.238   6.7330  355.779   10.381  353.119   8.8459  188.544   2.7529  187.858   2.3544 0.6855621 3.622426 
1 1 1    8    8    9 o   73.760   2.0187   54.405   2.9762   51.826   4.1456   57.148   4.2753   71.957   2.8806   75.563   2.8290 -3.605545 4.037463 
1 1 1    8    8   10 o   97.725   1.6824   95.579   3.2878   94.393   4.6704   96.744   4.6291   97.123   2.4044   98.327   2.3539 -1.203636 3.364801 
1 1 1    8    8   11 f  179.404   1.6331  321.856   5.8576  314.189   8.1534  330.035   8.4209  177.198   2.3006  181.611   2.3184 -4.412552 3.266183 
1 1 1    8    8   12 o  118.649   1.5187  140.862   3.6033  140.462   5.1348  141.250   5.0578  118.483   2.1669  118.816   2.1284 -0.3328552 3.037372 
1 1 1    8    8   13 o   81.789   1.8125   66.974   2.9622   66.317   4.2699   67.582   4.1129   81.401   2.6227   82.177   2.5025 -0.7757568 3.625052 
1 1 1    8    8   14 o   45.840   2.9872   21.006   2.7347   22.053   4.0019   20.089   3.7458   46.908   4.2657   44.773   4.1831 2.135849 5.974498 
1 1 1    8    8   15 o  114.200   1.5157  130.508   3.4601  129.837   4.9647  131.142   4.8249  113.913   2.1792  114.486   2.1072 -0.5733490 3.031338 
1 1 1    8    8   16 o   81.164   1.7840   65.949   2.8902   65.574   4.2154   66.281   3.9703   80.944   2.6039   81.383   2.4393 -0.4392319 3.567957 
1 1 1    8    8   17 o  164.105   1.5602  269.201   5.1182  259.745   7.1104  279.369   7.3731  161.117   2.2066  167.093   2.2063 -5.975388 3.120382 
1 1 1    8    8   18 o  155.212   1.5182  240.889   4.7113  234.621   6.5605  247.564   6.7700  153.129   2.1421  157.295   2.1520 -4.166367 3.036419 
1 1 1    8    8   19 o  195.788   1.6956  383.565   6.6392  378.478   9.3221  388.801   9.4579  194.471   2.3968  197.105   2.3992 -2.634003 3.391282 
1 1 1    8    8   20 o  178.380   1.6062  317.423   5.7202  301.827   7.8109  335.463   8.4004  173.671   2.2488  183.090   2.2941 -9.419083 3.212410 
1 1 1    8    8   21 o  339.723   2.8827  1157.92   19.410  1149.06   29.437  1164.74   25.817  338.516   4.3480  340.930   3.7862 -2.413757 5.765446 
1 1 1    8    8   22 o  164.165   1.7730  269.708   5.8149  270.802   8.4303  268.715   8.0312  164.480   2.5627  163.851   2.4508 0.6283264 3.545952 
1 1 1    8    8   23 o   99.382   1.5497   98.488   3.0734   90.007   4.2177  108.090   4.4879   94.836   2.2237  103.929   2.1591 -9.093384 3.099452 
1 1 1    8    8   24 o  152.642   1.7635  233.200   5.3831  235.081   7.6794  231.383   7.5480  153.247   2.5056  152.038   2.4823 1.208878 3.526985 
1 1 1    8    8   25 o   54.259   2.4627   29.547   2.6655   27.043   3.7655   32.062   3.7737   51.947   3.6244   56.572   3.3353 -4.624966 4.925496 
1 1 1    8    8   26 f   67.439   2.0068   45.571   2.7028   42.582   3.8104   48.599   3.8343   65.208   2.9217   69.669   2.7518 -4.460503 4.013622 
1 1 1    8    8   27 o  184.388   1.8894  340.391   6.9676  339.311   9.8174  341.488   9.8905  184.094   2.6664  184.683   2.6777 -0.5888062 3.778860 
1 1 1    8    8   28 o  100.417   1.5497  100.792   3.1102   97.382   4.3036  104.519   4.4998   98.642   2.1814  102.192   2.2016 -3.549942 3.099333 
1 1 1    8    8   29 o  169.230   1.5601  285.260   5.2643  269.800   7.1133  303.983   7.8277  164.187   2.1662  174.272   2.2458 -10.08542 3.120281 
1 1 1    8    8   30 o   81.837   1.7310   67.059   2.8327   65.823   4.0132   68.286   3.9990   81.084   2.4747   82.589   2.4210 -1.505272 3.461984 
1 1 1    8    8   31 o   63.544   2.1109   40.505   2.6699   35.544   3.7374   45.673   3.8153   59.560   3.1375   67.528   2.8250 -7.967632 4.221895 
1 1 1    8    8   32 o  120.036   1.4662  144.018   3.5175  137.826   4.8750  150.743   5.0803  117.348   2.0771  122.725   2.0698 -5.376076 2.932341 
1 1 1    8    8   33 o   99.336   1.5339   98.771   3.0471   96.820   4.3007  100.737   4.3178   98.351   2.1864  100.322   2.1520 -1.971008 3.067819 
1 1 1    8    8   34 o   87.431   1.6471   76.422   2.8781   73.403   3.9849   79.715   4.1614   85.628   2.3269   89.234   2.3317 -3.605865 3.294131 
1 1 1    8    8   35 o   91.685   1.7747   84.800   3.2051   88.142   4.2314   80.301   4.9090   93.832   2.2548   89.538   2.7413 4.294670 3.549467 
1 1 1    8    8   36 o   77.703   1.7615   60.481   2.7361   61.086   3.8195   59.843   3.9212   78.104   2.4452   77.301   2.5363 0.8031921 3.523027 
1 1 1    8    8   37 o   35.848   3.5051   12.926   2.5124   13.223   3.5483   12.627   3.5580   36.264   4.8923   35.433   5.0207 0.8314896 7.010139 
1 1 1    8    8   38 o  170.384   1.6868  290.815   5.7003  289.746   8.6276  291.643   7.5939  170.091   2.5362  170.677   2.2246 -0.5855560 3.373596 
1 1 1    8    8   39 o  142.110   1.4772  202.129   4.1980  205.270   5.9865  199.090   5.8885  143.196   2.0903  141.024   2.0878 2.172104 2.954370 
1 1 1    8    8   40 o  154.148   1.4945  237.853   4.6070  235.778   6.4670  239.992   6.5648  153.466   2.1070  154.830   2.1200 -1.364182 2.988949 
1 1 1    8    8   41 o  175.034   1.5795  306.761   5.5289  308.325   7.7911  305.174   7.8472  175.485   2.2199  174.583   2.2474 0.9017792 3.158905 
1 1 1    8    8   42 o  175.405   1.5803  308.060   5.5437  311.127   7.8518  305.012   7.8281  176.276   2.2271  174.533   2.2426 1.742416 3.160594 
1 1 1    8    8   43 o  214.975   1.8026  462.769   7.7482  470.897   11.109  455.069   10.813  216.811   2.5618  213.140   2.5365 3.671402 3.605116 
1 1 1    8    8   44 o  107.289   1.5074  115.247   3.2332  115.164   4.5088  115.335   4.6388  107.251   2.1020  107.327   2.1610 -0.7586670E-01 3.014712 
1 1 1    8    8   45 o  197.739   1.7053  391.527   6.7432  398.073   9.6374  385.248   9.4382  199.357   2.4171  196.121   2.4062 3.236526 3.410634 
1 1 1    8    8   46 o   84.477   1.6736   71.474   2.8274   70.186   3.9728   72.796   4.0247   83.705   2.3731   85.248   2.3606 -1.542824 3.347238 
1 1 1    8    8   47 o   61.188   2.1210   37.549   2.5947   37.584   3.7203   37.517   3.6207   61.214   3.0388   61.163   2.9599 0.5006027E-01 4.242081 
1 1 1    8    8   48 o   64.911   1.9460   42.346   2.5165   46.714   3.5625   37.996   3.5551   68.269   2.6092   61.554   2.8878 6.715240 3.891966 
1 1 1    8    8   49 o  103.255   1.4848  106.771   3.0660  107.742   4.3740  105.832   4.2989  103.716   2.1086  102.794   2.0910 0.9222107 2.969629 
1 1 1    8    8   50 o  126.535   1.4509  160.403   3.6709  162.608   5.1567  158.138   5.2270  127.419   2.0235  125.650   2.0800 1.769081 2.901878 
1 1 1    8    8   51 f  218.372   1.8271  477.995   7.9781  485.401   11.430  470.958   11.141  220.017   2.5975  216.726   2.5703 3.291855 3.654244 
1 1 1    8    8   52 f   38.577   3.2898   15.057   2.5326   15.952   3.5473   14.126   3.6171   39.764   4.4605   37.390   4.8369 2.373585 6.579605 
1 1 1    8    8   53 o  118.885   1.4670  141.204   3.4814  135.080   4.7458  148.339   5.1225  116.106   2.0437  121.663   2.1052 -5.557426 2.934060 
1 1 1    8    8   54 o  165.279   1.5738  273.859   5.2021  275.591   7.3422  272.112   7.3716  165.806   2.2141  164.752   2.2372 1.053909 3.147560 
1 1 1    8    8   55 o   50.135   2.5777   25.255   2.5813   24.216   3.5407   26.432   3.7711   49.042   3.6099   51.229   3.6806 -2.187668 5.155387 
1 1 1    8    8   56 o   61.018   2.1923   37.395   2.6719   34.819   3.7068   40.181   3.8549   58.828   3.1506   63.208   3.0494 -4.379944 4.384589 
1 1 1    8    8   57 o  101.546   1.6122  103.438   3.2740  105.481   4.6665  101.458   4.5945  102.534   2.2756  100.559   2.2845 1.975632 3.224481 
1 1 1    8    8   58 o   15.974   4.7754   0.0656   2.6810  -1.3931   3.7519   1.5876   3.8323   14.354   6.4036   17.595   7.0860 -3.241409 9.550755 
1 1 1    8    8   59 o   28.190   4.8012   8.5253   2.6769   9.0938   3.8759   8.0068   3.7015   29.091   6.7806   27.288   6.7991 1.803265 9.602303 
1 1 1    8    8   60 o   80.365   1.9218   65.070   3.0709   65.746   4.1385   64.241   4.5809   80.859   2.5591   79.871   2.8677 0.9877319 3.843533 
1 1 1    8    8   61 o   51.692   2.9247   27.176   3.0126   30.110   4.2939   24.331   4.2279   54.480   3.9407   48.903   4.3227 5.576954 5.849354 
1 1 1    8    8   62 o   57.659   2.7065   34.952   3.0076   41.330   4.0269   26.905   4.5231   63.961   3.1480   51.356   4.4036 12.60431 5.413091 
1 1 1    8    8   63 o   31.181   4.7643   10.626   2.9440   12.938   4.0411   8.0105   4.2977   35.334   5.7184   27.028   7.6219 8.306232 9.528569 
1 1 1    8    8   64 o   59.385   3.2196   36.782   3.2302   37.410   3.7093   34.811   6.5715   60.837   3.0486   57.932   5.6717 2.904583 6.439120 
1 1 1    8    8   65 o   52.190   3.5001   27.589   3.2191   27.048   3.7400   29.137   6.3234   51.582   3.6253   52.798   5.9883 -1.216206 7.000161 
1 1 1    8    8   66 o   64.588   3.1431   44.511   3.4898   46.385   4.0687   39.294   6.7882   67.707   3.0046   61.469   5.5217 6.238548 6.286207 
1 1 1    8    8   67 o   35.382   5.3497   13.335   3.4167   12.833   4.0277   14.624   6.4527   35.065   5.7432   35.698   9.0273 -0.6332054 10.69933 
1 1 1    8    8   68 o   51.971   3.8231   28.083   3.4608   28.001   4.0153   28.320   6.8252   52.354   3.8347   51.588   6.6151 0.7663574 7.646268 
1 1 1    8    8   69 o   41.860   4.7292   18.199   3.4299   17.377   3.9980   20.490   6.6755   40.984   4.8775   42.736   8.1039 -1.752796 9.458483 
1 1 1    8    8   70 o   43.782   4.3581   19.165   3.4983   17.745   4.1250   22.804   6.6021   41.419   4.9797   46.145   7.1537 -4.726006 8.716253 
1 1 1    8    8   71 o   58.080   3.5225   36.055   3.5883   37.375   4.2231   32.626   6.8051   60.585   3.4853   55.575   6.1224 5.009552 7.044916 
1 1 1    8    8   72 o   20.197   5.7885   2.7661   3.5629   4.0487   4.2083  -0.4803   6.6952   20.774   7.6703   19.620   8.6714 1.154079 11.57693 
1 1 1    8    8   73 o   21.360   6.0893   3.3414   3.7079   3.3854   4.3593   3.2263   7.0512   19.998   7.7006   22.722   9.4349 -2.724348 12.17856 
1 1 1    8    8   74 o   43.508   5.4720   19.698   3.9792   18.498   4.5338   23.725   8.3029   42.054   5.3904   44.961   9.5244 -2.907040 10.94395 
1 1 1    8    8   75 o   18.592   6.0539  -3.0222   4.1827  -4.1700   4.7206   1.1708   9.0226   14.002   6.5739   23.181   10.168 -9.178418 12.10771 
1 1 1    8    8   76 o   67.861   4.0419   43.012   4.5695   38.887   5.0978   59.877   10.308   61.433   4.1490   74.289   6.9379 -12.85597 8.083844 
1 1 1    8    8   77 o   72.228   4.8106   45.487   5.0161   41.139   5.3705   75.204   14.040   63.102   4.2554   81.353   8.6290 -18.25143 9.621223 
1 1 1    8    8   78 o   16.909   7.6784  -1.8327   5.6384  -1.8327   5.6384  ?   ?    16.909   7.6784  ?   ?       ?      ? 
1 1 1    8    8   79 o   34.346   12.120   16.831   10.400   16.831   10.400  ?   ?    34.346   12.120  ?   ?       ?      ? 
1 1 1    8    8   80 o   95.551   6.1867   99.691   11.823   99.691   11.823  ?   ?    95.551   6.1867  ?   ?       ?      ? 
1 1 1    8    8   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8    9    0 o   85.435   3.3141   74.526   4.8470   72.202   9.6491   75.310   5.6055   84.298   5.7782   86.571   3.2475 0.000000 0.000000 
1 1 1    8    9    1 o  327.087   2.5814  1071.61   16.887  1071.00   23.873  1072.22   23.890  326.994   3.6503  327.181   3.6509 -0.1870422 5.162734 
1 1 1    8    9    2 o   97.731   1.6093   95.527   3.1443   97.189   4.5230   93.972   4.3743   98.552   2.2947   96.909   2.2569 1.643349 3.218571 
1 1 1    8    9    3 o  100.267   1.5787  100.589   3.1653   97.961   4.4563  103.265   4.4968   98.944   2.2519  101.589   2.2132 -2.644279 3.157464 
1 1 1    8    9    4 o   63.345   2.3052   40.263   2.9136   37.430   4.1472   43.024   4.0942   61.136   3.3918   65.553   3.1228 -4.416515 4.610452 
1 1 1    8    9    5 o  323.277   2.5545  1046.44   16.512  1032.43   23.050  1061.21   23.665  321.058   3.5898  325.496   3.6352 -4.437775 5.108902 
1 1 1    8    9    6 o   44.795   3.3344   20.074   2.9721   19.668   3.9890   20.580   4.4561   44.292   4.5031   45.297   4.9187 -1.004974 6.668711 
1 1 1    8    9    7 o  196.729   1.8425  387.690   7.1937  390.101   9.6121  384.620   10.846  197.436   2.4342  196.023   2.7665 1.413223 3.685004 
1 1 1    8    9    8 o   69.749   2.1975   48.435   3.0514   46.036   4.0865   51.457   4.5874   67.811   3.0132   71.687   3.1996 -3.876122 4.395080 
1 1 1    8    9    9 o  213.335   1.8091  455.471   7.7187  450.843   10.864  460.189   10.969  212.240   2.5593  214.429   2.5577 -2.188828 3.618263 
1 1 1    8    9   10 o   69.434   2.0470   48.387   2.8333   46.438   4.1266   50.124   3.8970   68.104   3.0296   70.763   2.7536 -2.658821 4.093979 
1 1 1    8    9   11 o  127.065   1.5002  161.563   3.8117  157.739   5.3806  165.416   5.4006  125.555   2.1427  128.576   2.1002 -3.020874 3.000334 
1 1 1    8    9   12 o  127.842   1.4907  163.558   3.8104  159.116   5.3828  168.019   5.3947  126.102   2.1343  129.583   2.0815 -3.481842 2.981307 
1 1 1    8    9   13 o  131.329   1.4930  172.602   3.9208  171.483   5.5875  173.687   5.5033  130.909   2.1341  131.749   2.0885 -0.8403473 2.986032 
1 1 1    8    9   14 o   40.803   3.3064   16.676   2.6940   17.138   3.9416   16.272   3.6904   41.329   4.7686   40.277   4.5813 1.052048 6.612720 
1 1 1    8    9   15 o  111.760   1.5667  125.035   3.5005  120.952   4.9541  129.105   4.9468  109.936   2.2532  113.584   2.1776 -3.647888 3.133475 
1 1 1    8    9   16 o   68.436   2.2290   46.772   3.0457   43.272   4.1916   50.688   4.4332   65.730   3.1885   71.142   3.1157 -5.412323 4.458046 
1 1 1    8    9   17 o  279.227   2.4158  781.374   13.365  783.072   17.744  779.148   20.320  279.613   3.1729  278.841   3.6437 0.7717590 4.831536 
1 1 1    8    9   18 o  225.709   2.0316  509.092   9.0623  503.568   11.902  516.713   13.979  224.277   2.6535  227.141   3.0771 -2.864258 4.063200 
1 1 1    8    9   19 o  214.685   1.9595  461.411   8.3319  461.021   11.039  461.926   12.702  214.599   2.5719  214.772   2.9571 -0.1733246 3.919064 
1 1 1    8    9   20 o   19.656   5.0418   2.3792   2.8301   5.7311   3.9495  -1.1581   4.0573   23.911   7.4586   15.401   6.7860 8.509066 10.08365 
1 1 1    8    9   21 o  101.959   1.7084  103.944   3.4539  103.198   4.5859  104.921   5.2504  101.543   2.2581  102.375   2.5643 -0.8319016 3.416819 
1 1 1    8    9   22 o  105.351   1.7787  111.053   3.7466  108.964   5.2212  113.270   5.3793  104.331   2.5022  106.371   2.5286 -2.040085 3.557366 
1 1 1    8    9   23 o   52.156   2.6348   27.247   2.7460   28.877   3.9375   25.704   3.8316   53.675   3.6679   50.637   3.7834 3.038017 5.269510 
1 1 1    8    9   24 o  187.277   1.9073  351.187   7.1438  348.479   10.105  353.893   10.101  186.554   2.7083  188.000   2.6864 -1.445480 3.814652 
1 1 1    8    9   25 o  115.833   1.8912  135.031   4.3389  139.791   5.8084  129.023   6.5264  118.166   2.4577  113.500   2.8751 4.665985 3.782400 
1 1 1    8    9   26 o  184.158   1.7745  339.613   6.4677  339.914   8.5542  339.210   9.8823  184.270   2.3211  184.046   2.6847 0.2238617 3.548995 
1 1 1    8    9   27 o  100.169   1.6095  100.442   3.2244  100.816   4.5674  100.070   4.5528  100.355   2.2756   99.983   2.2768 0.3720932 3.219020 
1 1 1    8    9   28 o  152.770   1.6369  233.363   4.9533  231.696   6.5543  235.584   7.5638  152.145   2.1540  153.394   2.4655 -1.249222 3.273867 
1 1 1    8    9   29 o  149.244   1.6248  222.572   4.7973  220.309   6.3199  225.649   7.3693  148.362   2.1299  150.127   2.4544 -1.765244 3.249661 
1 1 1    8    9   30 o  156.040   1.6498  243.233   5.0921  240.310   6.7022  247.224   7.8317  154.946   2.1628  157.135   2.4920 -2.188766 3.299646 
1 1 1    8    9   31 o  220.212   2.1224  485.874   9.3472  485.291   13.150  486.470   13.289  220.081   2.9875  220.344   3.0156 -0.2633209 4.244830 
1 1 1    8    9   32 o  123.128   1.6226  151.070   3.9544  147.027   5.1982  156.623   6.0922  121.191   2.1446  125.065   2.4356 -3.873199 3.245245 
1 1 1    8    9   33 o  133.135   1.5004  176.962   3.9898  167.653   5.4771  187.487   5.8237  129.414   2.1161  136.855   2.1277 -7.440353 3.000831 
1 1 1    8    9   34 o  259.965   2.4235  677.462   12.598  686.888   18.028  668.466   17.613  261.728   3.4441  258.201   3.4107 3.526855 4.847098 
1 1 1    8    9   35 o   78.414   1.8765   61.599   2.9417   59.517   4.1501   63.701   4.1705   77.080   2.6921   79.748   2.6148 -2.667549 3.752914 
1 1 1    8    9   36 o  132.215   1.6152  174.835   4.2288  173.624   5.5912  176.454   6.4643  131.693   2.1228  132.738   2.4350 -1.045151 3.230414 
1 1 1    8    9   37 o  276.266   2.3989  762.007   13.053  746.446   16.957  784.632   20.447  272.884   3.1071  279.648   3.6559 -6.764099 4.797875 
1 1 1    8    9   38 o  113.786   1.7490  129.593   3.9790  126.108   5.5491  133.282   5.7088  112.213   2.4726  115.360   2.4743 -3.147491 3.497985 
1 1 1    8    9   39 o   54.566   2.5483   29.770   2.7752   27.313   3.8087   32.551   4.0520   52.172   3.6502   56.960   3.5569 -4.788147 5.096564 
1 1 1    8    9   40 o  108.595   1.6575  118.620   3.5579  121.734   4.7213  114.527   5.4125  110.265   2.1409  106.926   2.5310 3.339684 3.314996 
1 1 1    8    9   41 o   67.624   2.2341   46.226   2.9539   47.758   3.8320   43.984   4.6370   69.036   2.7753   66.212   3.5016 2.824226 4.468117 
1 1 1    8    9   42 o  246.920   2.0073  610.428   9.9057  595.855   13.692  626.430   14.348  243.837   2.8077  250.002   2.8696 -6.165527 4.014676 
1 1 1    8    9   43 o   77.121   1.7929   59.527   2.7630   63.126   3.9742   56.160   3.8439   79.377   2.5034   74.866   2.5672 4.511169 3.585719 
1 1 1    8    9   44 o   81.710   1.8523   67.103   3.0078   65.097   4.4767   68.754   4.0609   80.582   2.7777   82.838   2.4511 -2.255493 3.704560 
1 1 1    8    9   45 o   84.921   1.6715   72.256   2.8386   72.700   3.9961   71.805   4.0330   85.185   2.3455   84.656   2.3820 0.5285187 3.342966 
1 1 1    8    9   46 o  134.420   1.5802  180.717   4.2049  183.018   6.4413  179.009   5.5508  135.148   2.3831  133.692   2.0760 1.455765 3.160477 
1 1 1    8    9   47 o  112.353   1.6295  125.514   3.5898  121.779   4.6092  131.273   5.7235  110.264   2.0901  114.441   2.5006 -4.177177 3.259063 
1 1 1    8    9   48 o   38.915   3.2370   15.453   2.4685   19.069   3.5026   11.884   3.4794   43.530   4.0233   34.300   5.0720 9.229259 6.473942 
1 1 1    8    9   49 o   42.947   2.9425   18.853   2.4578   24.175   3.5066   13.713   3.4458   49.035   3.5756   36.860   4.6742 12.17490 5.885008 
1 1 1    8    9   50 o   76.122   1.7297   58.109   2.6334   57.561   3.7207   58.658   3.7276   75.762   2.4555   76.482   2.4369 -0.7199707 3.459469 
1 1 1    8    9   51 o   33.082   3.9206   11.469   2.4725   14.609   3.5140   8.3900   3.4795   38.021   4.6211   28.143   6.3348 9.877399 7.841212 
1 1 1    8    9   52 o   26.047   4.6082   7.2253   2.4317   5.3956   3.4587   9.0137   3.4195   22.864   6.9495   29.230   6.0535 -6.366142 9.216306 
1 1 1    8    9   53 o   53.267   2.3377   28.549   2.4892   29.749   3.5367   27.371   3.5040   54.382   3.2517   52.153   3.3593 2.229122 4.675356 
1 1 1    8    9   54 o   63.883   2.0317   40.986   2.5926   43.964   3.7240   38.186   3.6116   66.139   2.8153   61.627   2.9302 4.511753 4.063484 
1 1 1    8    9   55 f   83.684   1.7655   70.172   2.9496   68.132   4.0310   72.523   4.3276   82.384   2.4465   84.983   2.5461 -2.599518 3.531022 
1 1 1    8    9   56 f   29.381   4.5681   9.1836   2.6046   8.7878   3.5317   9.6557   3.8567   28.705   6.3223   30.057   6.5954 -1.352362 9.136232 
1 1 1    8    9   57 o   81.954   1.8242   68.355   2.9442   73.608   3.9358   61.682   4.4364   85.617   2.2985   78.291   2.8333 7.326256 3.648391 
1 1 1    8    9   58 o   45.679   2.9609   21.432   2.6696   23.376   3.6117   19.090   3.9636   48.056   3.7578   43.301   4.5768 4.755165 5.921828 
1 1 1    8    9   59 o  104.761   1.6346  110.593   3.3978  112.757   4.5541  107.876   5.1030  105.956   2.1490  103.567   2.4636 2.389313 3.269213 
1 1 1    8    9   60 o   20.963   5.6625   3.1213   2.8935   2.5195   3.3063   5.0902   5.9805   17.826   6.7507   24.100   9.0932 -6.273993 11.32507 
1 1 1    8    9   61 o   87.023   2.2732   76.490   3.4202   76.381   3.9473   76.820   6.8513   87.148   2.2647   86.898   3.9421 0.2491226 4.546334 
1 1 1    8    9   62 o   45.385   4.0965   20.659   3.2434   19.907   3.7348   22.965   6.5415   44.161   4.2285   46.609   7.0174 -2.447262 8.192990 
1 1 1    8    9   63 o   40.183   4.9075   17.498   3.2533   17.610   3.7358   17.148   6.6182   41.436   4.5080   38.930   8.7184 2.505283 9.814918 
1 1 1    8    9   64 o   26.778   5.8675   8.0177   3.2543   8.5602   3.7356   6.3097   6.6282   27.905   6.7560   25.652   9.5951 2.253519 11.73497 
1 1 1    8    9   65 o   48.132   4.0100   22.477   3.4381   20.639   3.9698   27.992   6.8771   44.854   4.4252   51.410   6.6885 -6.556259 8.019913 
1 1 1    8    9   66 o   44.936   4.5328   22.065   3.4765   22.627   4.0975   20.620   6.5681   46.920   4.3665   42.953   7.9448 3.966614 9.065655 
1 1 1    8    9   67 o   22.841   6.0571   4.4004   3.4210   3.5878   4.0183   6.5406   6.5216   20.033   7.4754   25.648   9.5328 -5.615219 12.11424 
1 1 1    8    9   68 o   57.178   3.4873   34.588   3.5309   35.617   4.1684   31.973   6.6438   59.175   3.5220   55.180   6.0201 3.995064 6.974687 
1 1 1    8    9   69 o   56.831   3.4196   30.896   3.5658   27.488   4.1805   39.999   6.8318   51.805   4.0348   61.857   5.5223 -10.05153 6.839251 
1 1 1    8    9   70 o   45.531   4.8405   23.060   3.7523   23.817   4.4277   21.132   7.0683   48.012   4.6111   43.050   8.5124 4.962109 9.681018 
1 1 1    8    9   71 o   42.417   5.4351   23.922   3.8218   28.654   4.5394   12.404   7.0824   52.699   4.3069   32.135   9.9806 20.56389 10.87020 
1 1 1    8    9   72 o   24.157   6.4032   5.6079   3.9168   5.7276   4.6134   5.2989   7.4127   23.365   8.0888   24.948   9.9285 -1.583155 12.80644 
1 1 1    8    9   73 o   63.165   4.1120   43.667   4.4512   45.315   5.1873   39.065   8.6685   66.456   3.9028   59.874   7.2389 6.581593 8.223995 
1 1 1    8    9   74 o   22.317   6.4158   3.7156   4.4397   5.6278   5.1407  -1.8968   8.8070   23.440   8.4958   21.193   9.6163 2.246414 12.83166 
1 1 1    8    9   75 o   72.761   3.8735   59.247   4.6371   62.455   5.3373   49.370   9.3649   78.194   3.4128   67.328   6.9547 10.86616 7.746949 
1 1 1    8    9   76 o   61.844   5.4648   39.916   4.8951   38.745   5.3171   46.431   12.539   61.175   4.3458   62.514   10.029 -1.339691 10.92965 
1 1 1    8    9   77 o   91.710   4.0782   87.576   7.4803   87.576   7.4803  ?   ?    91.710   4.0782  ?   ?       ?      ? 
1 1 1    8    9   78 o   44.171   11.403   26.181   10.139   26.181   10.139  ?   ?    44.171   11.403  ?   ?       ?      ? 
1 1 1    8    9   79 o   32.262   13.406   15.408   14.253   15.408   14.253  ?   ?    32.262   13.406  ?   ?       ?      ? 
1 1 1    8    9   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   10    0 o  109.823   2.0980  121.201   4.5375  119.465   6.9951  122.461   5.9619  109.115   3.2115  110.532   2.7005 0.000000 0.000000 
1 1 1    8   10    1 o   79.724   1.6716   63.560   2.6638   66.560   3.8263   60.738   3.7107   81.549   2.3460   77.900   2.3817 3.649590 3.343118 
1 1 1    8   10    2 o   94.251   1.6317   89.427   3.0544   83.457   4.4991   94.531   4.1599   91.311   2.4636   97.192   2.1401 -5.880882 3.263324 
1 1 1    8   10    3 o  265.486   2.1324  705.504   11.319  693.875   15.756  717.907   16.271  263.228   2.9928  267.742   3.0385 -4.513916 4.264892 
1 1 1    8   10    4 o   95.703   1.6007   91.772   3.0294   90.939   4.6348   92.394   4.0028   95.317   2.4312   96.089   2.0829 -0.7714005 3.201463 
1 1 1    8   10    5 o   88.196   1.5706   77.878   2.7688   76.773   3.9681   78.927   3.8652   87.584   2.2653   88.807   2.1762 -1.222855 3.141240 
1 1 1    8   10    6 o  104.599   1.4622  109.458   3.0584  107.200   4.2894  111.794   4.3621  103.502   2.0721  105.697   2.0635 -2.195023 2.924353 
1 1 1    8   10    7 o  164.292   1.5227  269.974   5.0018  263.156   6.9778  277.179   7.1736  162.160   2.1515  166.424   2.1552 -4.264053 3.045316 
1 1 1    8   10    8 o  227.592   2.0380  516.923   9.1315  528.480   14.303  508.971   11.864  229.706   3.1133  225.477   2.6309 4.229126 4.076069 
1 1 1    8   10    9 o  256.483   2.0737  658.657   10.636  651.615   14.914  665.947   15.174  255.090   2.9232  257.877   2.9421 -2.787704 4.147438 
1 1 1    8   10   10 o  105.782   1.5004  112.033   3.1716  106.491   4.4781  117.611   4.4927  103.154   2.1706  108.410   2.0721 -5.255981 3.000800 
1 1 1    8   10   11 f  122.030   1.4706  149.052   3.5883  146.278   5.0924  151.788   5.0571  120.901   2.1060  123.159   2.0531 -2.258308 2.941155 
1 1 1    8   10   12 o  114.390   1.4780  131.016   3.3792  128.520   4.8377  133.395   4.7222  113.324   2.1345  115.457   2.0450 -2.132957 2.956014 
1 1 1    8   10   13 o   86.653   1.6994   75.250   2.9393   69.722   4.1524   80.801   4.1612   83.457   2.4878   89.849   2.3157 -6.392365 3.398725 
1 1 1    8   10   14 o  139.712   1.4909  195.263   4.1646  188.255   5.8318  202.556   5.9491  137.154   2.1260  142.270   2.0908 -5.116150 2.981836 
1 1 1    8   10   15 o  138.377   1.4864  191.409   4.1113  183.576   5.7088  199.849   5.9257  135.439   2.1075  141.315   2.0966 -5.876083 2.972806 
1 1 1    8   10   16 o   42.060   4.3265   18.804   3.3347   15.554   5.4380   20.763   4.2216   38.640   7.3030   45.481   4.6410 -6.841091 8.652917 
1 1 1    8   10   17 o  246.273   2.0116  606.874   9.9024  592.842   13.727  622.098   14.298  243.311   2.8209  249.236   2.8685 -5.925323 4.023148 
1 1 1    8   10   18 o   80.814   1.8120   65.427   2.9249   64.567   4.2305   66.214   4.0485   80.302   2.6341   81.325   2.4891 -1.023117 3.624070 
1 1 1    8   10   19 o   72.374   2.0132   52.385   2.9102   53.881   4.2481   51.062   3.9949   73.344   2.8960   71.404   2.7974 1.940170 4.026445 
1 1 1    8   10   20 o  148.338   1.6314  220.810   4.8057  225.068   6.4589  215.530   7.1928  149.954   2.1536  146.722   2.4512 3.231735 3.262863 
1 1 1    8   10   21 o   43.751   3.1748   19.311   2.7646   17.817   4.0020   20.675   3.8235   42.114   4.7515   45.389   4.2119 -3.274731 6.349527 
1 1 1    8   10   22 o  104.564   1.5893  109.453   3.3226  105.886   4.6835  113.067   4.7145  102.847   2.2769  106.280   2.2180 -3.432930 3.178636 
1 1 1    8   10   23 o  148.912   1.6387  221.594   4.8262  219.403   6.3531  224.583   7.4213  148.055   2.1455  149.770   2.4776 -1.715118 3.277433 
1 1 1    8   10   24 o   35.732   4.0088   13.155   2.7617   10.851   3.9163   15.433   3.8952   32.275   6.2916   39.189   4.9697 -6.914364 8.017573 
1 1 1    8   10   25 o   80.551   1.8552   65.125   2.9812   60.419   4.2463   69.698   4.1863   77.670   2.7336   83.431   2.5088 -5.760895 3.710341 
1 1 1    8   10   26 o  127.730   1.6263  163.463   4.1286  164.486   5.5469  162.191   6.1822  128.187   2.1636  127.273   2.4287 0.9141388 3.252649 
1 1 1    8   10   27 o  102.571   1.7238  105.529   3.5130  106.990   4.7239  103.722   5.2546  103.374   2.2849  101.767   2.5817 1.607697 3.447554 
1 1 1    8   10   28 o  160.467   1.6806  257.689   5.3463  256.758   7.0997  258.907   8.1252  160.146   2.2166  160.788   2.5267 -0.6416626 3.361175 
1 1 1    8   10   29 o   72.813   1.9956   53.113   2.9060   52.524   4.1005   53.708   4.1191   72.407   2.8315   73.219   2.8128 -0.8124924 3.991187 
1 1 1    8   10   30 o  136.938   1.6228  188.321   4.4174  193.451   5.9749  182.136   6.5604  139.012   2.1491  134.864   2.4322 4.147125 3.245647 
1 1 1    8   10   31 f  139.095   1.6328  192.071   4.4882  183.629   5.8553  204.096   6.9886  135.433   2.1617  142.758   2.4477 -7.325211 3.265624 
1 1 1    8   10   32 o   98.891   1.7651   98.068   3.4609   98.903   4.6126   96.993   5.2352   99.383   2.3206   98.398   2.6602 0.9848938 3.530142 
1 1 1    8   10   33 o   30.974   4.5647   10.055   2.7362   10.242   3.8295   9.8590   3.9108   31.296   6.3395   30.651   6.5695 0.6449604 9.129490 
1 1 1    8   10   34 o   77.045   2.0371   59.344   3.1186   58.320   4.1628   60.654   4.7081   76.297   2.7281   77.793   3.0261 -1.495590 4.074219 
1 1 1    8   10   35 o   87.611   1.8377   76.999   3.2066   75.641   4.7335   78.150   4.3593   86.889   2.7239   88.333   2.4676 -1.444008 3.675366 
1 1 1    8   10   36 o  195.413   1.8560  381.633   7.1695  376.561   9.4179  388.624   11.057  193.899   2.4286  196.928   2.8072 -3.029007 3.711947 
1 1 1    8   10   37 f   58.303   2.3971   34.032   2.7911   31.572   3.8629   36.719   4.0371   56.100   3.4429   60.506   3.3362 -4.406063 4.794117 
1 1 1    8   10   38 o   85.673   1.7724   73.525   3.0368   73.727   4.2801   73.321   4.3093   85.792   2.4944   85.555   2.5185 0.2375641 3.544710 
1 1 1    8   10   39 o   92.925   1.9697   86.544   3.6604   85.397   5.1690   87.697   5.1843   92.306   2.7999   93.543   2.7711 -1.236916 3.939349 
1 1 1    8   10   40 o   82.266   1.7946   67.816   2.9525   68.133   4.1607   67.494   4.1904   82.460   2.5229   82.071   2.5529 0.3895874 3.589187 
1 1 1    8   10   41 o   74.905   1.9087   56.214   2.8581   53.797   3.9970   58.742   4.0884   73.257   2.7281   76.553   2.6703 -3.296440 3.817448 
1 1 1    8   10   42 o   59.949   2.3283   36.064   2.7911   35.117   3.9172   37.041   3.9778   59.148   3.3114   60.750   3.2740 -1.601276 4.656609 
1 1 1    8   10   43 o  174.496   1.8387  305.259   6.4160  307.237   9.0106  303.225   9.1381  175.074   2.5734  173.919   2.6271 1.155579 3.677480 
1 1 1    8   10   44 o  150.010   1.6209  225.481   4.8336  225.403   7.2429  225.545   6.4904  149.970   2.4148  150.050   2.1628 -0.7957458E-01 3.241715 
1 1 1    8   10   45 o   74.654   1.9022   55.866   2.8382   53.046   3.9704   58.813   4.0587   72.725   2.7297   76.583   2.6498 -3.857941 3.804325 
1 1 1    8   10   46 o   56.278   2.3793   31.858   2.6707   34.829   3.7991   28.956   3.7553   58.885   3.2258   53.670   3.4984 5.214588 4.758692 
1 1 1    8   10   47 o   77.105   1.8019   59.569   2.7772   57.240   3.8588   62.072   4.0002   75.542   2.5541   78.667   2.5425 -3.124634 3.603823 
1 1 1    8   10   48 o   46.969   2.7097   22.257   2.5381   24.266   3.5979   20.268   3.5810   49.097   3.6641   44.842   3.9929 4.254387 5.419312 
1 1 1    8   10   49 o  140.462   1.4675  197.637   4.1217  203.221   5.8954  192.298   5.7646  142.402   2.0700  138.521   2.0808 3.881546 2.935050 
1 1 1    8   10   50 f   98.368   1.6133   96.821   3.1630   94.591   4.2768   99.514   4.6991   97.130   2.2016   99.606   2.3589 -2.475929 3.226644 
1 1 1    8   10   51 o   62.431   2.1287   39.047   2.6514   37.165   3.5980   41.282   3.9221   60.798   2.9590   64.064   3.0611 -3.266308 4.257445 
1 1 1    8   10   52 o   68.000   1.9023   46.084   2.5649   43.813   3.3783   49.175   3.9410   66.053   2.5572   69.947   2.8171 -3.894081 3.804669 
1 1 1    8   10   53 o   62.045   2.0152   38.830   2.4867   40.039   3.3754   37.396   3.6773   63.124   2.6736   60.965   3.0159 2.158882 4.030386 
1 1 1    8   10   54 o  120.059   1.4912  144.372   3.5236  143.214   4.5830  146.046   5.5104  119.506   1.9175  120.612   2.2843 -1.105728 2.982433 
1 1 1    8   10   55 o  104.563   1.7986  110.312   3.2517  110.703   3.7561  109.145   6.4966  105.075   1.7873  104.050   3.1218 1.025078 3.597271 
1 1 1    8   10   56 o   38.146   3.8841   12.609   2.6941   9.6118   3.1159   21.485   5.3623   30.647   5.0836   45.646   5.8739 -14.99889 7.768201 
1 1 1    8   10   57 o   97.761   1.9704   95.803   3.3421   95.291   3.8592   97.338   6.6841   97.427   1.9805   98.095   3.4070 -0.6676559 3.940803 
1 1 1    8   10   58 o   87.015   2.2500   78.555   3.5615   81.669   4.2822   71.565   6.4146   90.096   2.3765   83.935   3.8212 6.161217 4.499910 
1 1 1    8   10   59 o   73.673   2.4934   54.787   3.1921   54.529   3.6909   55.554   6.3590   73.583   2.5080   73.764   4.3103 -0.1812897 4.986897 
1 1 1    8   10   60 o   38.805   4.6918   15.879   3.0725   15.662   3.5489   16.529   6.1388   39.099   4.5384   38.510   8.2131 0.5896339 9.383592 
1 1 1    8   10   61 o   52.904   3.6289   29.777   3.3005   30.675   3.8369   27.223   6.4720   54.952   3.4912   50.856   6.3631 4.095791 7.257888 
1 1 1    8   10   62 o   17.807   5.4033   0.6084   3.3393   2.2060   3.8682  -4.0646   6.6155   18.128   7.1854   17.487   8.0716 0.6409397 10.80652 
1 1 1    8   10   63 o   61.250   3.2663   38.541   3.4451   38.490   3.9726   38.696   6.9191   61.609   3.2240   60.891   5.6816 0.7180252 6.532569 
1 1 1    8   10   64 o   27.851   5.8269   5.9938   3.4116   2.4910   3.9620   16.041   6.7098   18.527   7.2945   37.174   9.0885 -18.64769 11.65377 
1 1 1    8   10   65 o   15.449   5.0501  -2.9531   3.5413  -0.7519   4.1396  -8.9596   6.8382   15.451   6.8251   15.448   7.4454 0.3605843E-02 10.10029 
1 1 1    8   10   66 o   53.560   3.8232   28.915   3.6189   27.881   4.1977   31.910   7.1424   52.220   4.0192   54.901   6.5049 -2.680199 7.646394 
1 1 1    8   10   67 o   25.468   6.2734   6.6668   3.5901   6.5098   4.1614   7.1237   7.0995   24.370   7.6669   26.566   9.9318 -2.195669 12.54675 
1 1 1    8   10   68 o   25.886   5.9831   7.8146   3.7130   9.7583   4.3052   2.1715   7.3358   29.465   7.3273   22.306   9.4606 7.159708 11.96628 
1 1 1    8   10   69 o   16.785   5.3664  -1.6274   3.7820   0.7520   4.4060  -8.2884   7.3719   17.179   7.3107   16.390   7.8580 0.7898312 10.73285 
1 1 1    8   10   70 o   45.547   5.1808   22.697   3.8793   22.648   4.4558   22.851   7.8857   46.760   4.7646   44.334   9.2013 2.425995 10.36168 
1 1 1    8   10   71 o   43.216   5.7864   21.692   4.2390   22.372   4.9320   19.772   8.2927   46.185   5.3395   40.247   10.267 5.937283 11.57283 
1 1 1    8   10   72 o   21.482   6.2105   3.0543   4.3121   5.4970   4.9524  -4.6029   8.7682   23.153   8.3440   19.811   9.2009 3.341917 12.42091 
1 1 1    8   10   73 o   82.894   3.2324   70.434   4.4985   69.658   5.1186   73.068   9.4292   82.736   3.0934   83.052   5.6767 -0.3162308 6.464801 
1 1 1    8   10   74 o   31.991   7.0478   8.8167   4.3446   5.6246   4.8629   21.442   9.6711   23.175   8.2765   40.806   11.410 -17.63105 14.09558 
1 1 1    8   10   75 o   24.709   7.6196   3.9991   5.6272   3.4486   6.1652   6.7464   13.773   21.380   8.8465   28.037   12.409 -6.657104 15.23923 
1 1 1    8   10   76 o   42.047   10.909   23.274   9.2508   23.274   9.2508  ?   ?    42.047   10.909  ?   ?       ?      ? 
1 1 1    8   10   77 o   25.099   11.331   2.7733   12.078   2.7733   12.078  ?   ?    25.099   11.331  ?   ?       ?      ? 
1 1 1    8   10   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   11    0 o  385.558   4.2676  1492.35   32.886  1476.02   46.081  1509.30   46.947  383.413   6.0126  387.703   6.0579 0.000000 0.000000 
1 1 1    8   11    1 o  198.467   1.8096  395.352   7.1418  404.352   9.6608  384.507   10.605  200.978   2.4034  195.956   2.7060 5.021744 3.619272 
1 1 1    8   11    2 o  119.459   1.3798  142.782   3.2961  144.272   4.7031  141.344   4.6209  120.071   1.9585  118.847   1.9440 1.224083 2.759527 
1 1 1    8   11    3 o   80.047   1.6767   63.687   2.6614   67.491   4.0838   60.879   3.5088   82.106   2.4869   77.989   2.2495 4.117348 3.353403 
1 1 1    8   11    4 o   74.705   1.6227   55.899   2.4227   53.748   3.4389   58.018   3.4137   73.275   2.3466   76.134   2.2419 -2.858849 3.245399 
1 1 1    8   11    5 o  153.173   1.4573  234.812   4.4640  231.454   6.3068  238.184   6.3194  152.074   2.0736  154.271   2.0482 -2.196579 2.914571 
1 1 1    8   11    6 f   46.933   2.4910   21.995   2.3325   20.002   3.1984   24.259   3.4090   44.669   3.5801   49.197   3.4646 -4.528210 4.982081 
1 1 1    8   11    7 o   83.068   1.6701   68.123   2.7453   62.934   3.5823   75.508   4.2736   79.292   2.2589   86.844   2.4605 -7.552589 3.340164 
1 1 1    8   11    8 o  137.025   1.4072  187.869   3.8558  189.625   5.5157  186.191   5.3923  137.650   2.0035  136.400   1.9767 1.250519 2.814484 
1 1 1    8   11    9 o   58.505   1.9950   34.272   2.3338   35.333   3.3301   33.249   3.2716   59.395   2.8033   57.615   2.8392 1.780159 3.989910 
1 1 1    8   11   10 o   93.850   1.4570   88.229   2.7325   84.907   3.8911   91.461   3.8380   92.103   2.1124   95.597   2.0074 -3.493324 2.914047 
1 1 1    8   11   11 o  218.877   1.8130  479.660   7.9358  474.865   11.153  484.578   11.295  217.770   2.5606  219.985   2.5672 -2.215057 3.625901 
1 1 1    8   11   12 o  175.499   1.5669  307.605   5.4924  295.072   7.5334  321.826   8.0247  171.693   2.1939  179.304   2.2377 -7.611359 3.133763 
1 1 1    8   11   13 o  151.310   1.4741  229.057   4.4593  232.165   6.4137  226.148   6.2042  152.302   2.1056  150.318   2.0637 1.984009 2.948278 
1 1 1    8   11   14 o  254.046   2.0539  646.353   10.434  639.510   14.605  653.487   14.912  252.675   2.8901  255.417   2.9191 -2.741852 4.107774 
1 1 1    8   11   15 o  135.379   1.4708  183.446   3.9809  176.999   5.6112  189.979   5.6486  132.982   2.1098  137.775   2.0499 -4.793213 2.941665 
1 1 1    8   11   16 o  122.050   1.4608  149.086   3.5655  149.280   5.0837  148.898   5.0020  122.128   2.0813  121.973   2.0505 0.1546783 2.921694 
1 1 1    8   11   17 o   72.669   1.8959   52.811   2.7436   53.656   4.0888   52.118   3.7002   73.192   2.7932   72.145   2.5644 1.047440 3.791847 
1 1 1    8   11   18 o  113.202   1.5300  128.251   3.4613  121.449   4.8548  135.282   4.9362  110.148   2.2038  116.256   2.1230 -6.108032 3.060011 
1 1 1    8   11   19 o   95.309   1.6319   90.997   3.1066   85.408   4.3805   96.651   4.4065   92.360   2.3714   98.258   2.2423 -5.897537 3.263702 
1 1 1    8   11   20 o  194.848   1.8374  376.994   7.0414  363.282   9.0886  397.583   11.137  190.477   2.3858  199.219   2.7951 -8.741989 3.674809 
1 1 1    8   11   21 o   68.812   2.2733   47.480   3.1036   47.605   4.1394   47.321   4.6905   68.925   3.0028   68.698   3.4138 0.2265701 4.546554 
1 1 1    8   11   22 o  119.311   1.6556  143.068   3.9195  147.237   5.2687  137.901   5.8653  121.276   2.1722  117.347   2.4991 3.928246 3.311207 
1 1 1    8   11   23 o   46.704   2.9726   22.108   2.7497   19.239   3.9779   24.735   3.8052   43.758   4.5454   49.650   3.8320 -5.892262 5.945146 
1 1 1    8   11   24 o  184.734   1.7895  341.937   6.5485  342.956   8.6884  340.597   9.9640  185.072   2.3473  184.396   2.7018 0.6761169 3.579032 
1 1 1    8   11   25 o   34.203   4.2589   12.115   2.8226   10.221   4.0355   13.928   3.9494   31.212   6.6608   37.195   5.3091 -5.982672 8.517767 
1 1 1    8   11   26 o  126.007   1.6497  159.135   4.1301  160.261   5.5427  157.730   6.1930  126.519   2.1905  125.496   2.4674 1.022827 3.299446 
1 1 1    8   11   27 o  162.750   1.7117  265.319   5.5192  265.664   7.3231  264.865   8.3972  162.889   2.2479  162.611   2.5820 0.2780762 3.423402 
1 1 1    8   11   28 o   63.909   2.5007   41.928   3.0988   36.442   4.8325   45.759   4.0383   60.247   4.0106   67.571   2.9882 -7.323669 5.001389 
1 1 1    8   11   29 o  174.442   1.7544  304.359   6.0539  302.042   7.9780  307.504   9.2951  173.680   2.2968  175.205   2.6526 -1.524918 3.508785 
1 1 1    8   11   30 o  102.729   1.6421  105.744   3.3717  102.394   4.7971  109.015   4.7400  101.117   2.3721  104.341   2.2714 -3.224312 3.284185 
1 1 1    8   11   31 o   75.399   2.0124   56.945   3.0307   53.025   4.2347   61.061   4.3393   72.737   2.9110   78.062   2.7794 -5.324913 4.024803 
1 1 1    8   11   32 f   85.946   1.9629   74.416   3.3377   77.021   4.4528   71.076   5.0425   87.686   2.5390   84.205   2.9942 3.480621 3.925793 
1 1 1    8   11   33 o  108.532   1.7650  115.788   3.7607  107.303   4.8064  129.184   6.0389  103.512   2.3217  113.552   2.6591 -10.03920 3.530010 
1 1 1    8   11   34 o   65.313   2.2274   42.806   2.9073   41.360   4.1416   44.212   4.0822   64.219   3.2246   66.406   3.0737 -2.186127 4.454825 
1 1 1    8   11   35 f   79.219   1.9149   62.870   3.0273   57.366   4.2260   68.672   4.3387   75.653   2.7930   82.784   2.6205 -7.131584 3.829873 
1 1 1    8   11   36 o   78.864   2.0570   61.865   3.2179   58.722   4.2440   66.114   4.9353   76.537   2.7725   81.192   3.0393 -4.654778 4.113909 
1 1 1    8   11   37 o   75.859   1.9831   57.617   3.0035   53.007   4.1713   62.582   4.3282   72.707   2.8686   79.011   2.7390 -6.303802 3.966235 
1 1 1    8   11   38 o  150.211   1.6775  225.732   4.9973  223.515   6.6348  228.638   7.5970  149.378   2.2208  151.044   2.5148 -1.666275 3.355048 
1 1 1    8   11   39 o  111.655   1.7251  124.940   3.8118  124.987   5.0390  124.879   5.8280  111.696   2.2557  111.614   2.6108 0.8272552E-01 3.450243 
1 1 1    8   11   40 o   83.109   1.8473   69.250   3.0703   69.003   4.3696   69.492   4.3150   82.961   2.6335   83.258   2.5914 -0.2968903 3.694668 
1 1 1    8   11   41 o  107.261   1.7159  114.890   3.6517  112.109   4.8406  118.563   5.5629  105.773   2.2882  108.748   2.5577 -2.974350 3.431873 
1 1 1    8   11   42 o   87.032   1.7392   75.920   3.0253   72.146   4.2433   79.822   4.3145   84.829   2.5011   89.235   2.4175 -4.406075 3.478477 
1 1 1    8   11   43 o  183.804   2.0119  338.342   7.0204  336.768   8.6509  341.377   12.014  183.283   2.3600  184.324   3.2591 -1.041229 4.023805 
1 1 1    8   11   44 o   81.411   1.9143   66.138   3.0969   63.402   4.1180   69.700   4.6988   79.497   2.5900   83.326   2.8195 -3.829720 3.828545 
1 1 1    8   11   45 o   55.397   2.5105   31.123   2.7219   32.141   3.5380   29.647   4.2606   56.554   3.1280   54.240   3.9275 2.314049 5.020928 
1 1 1    8   11   46 o   40.243   3.2450   16.037   2.5821   14.210   3.3575   18.681   4.0398   37.506   4.4760   42.980   4.6996 -5.474323 6.490081 
1 1 1    8   11   47 o   72.090   1.9189   52.421   2.7352   53.868   3.6349   50.532   4.1531   73.267   2.4806   70.914   2.9283 2.353111 3.837744 
1 1 1    8   11   48 o   58.526   2.2554   34.070   2.6205   31.313   3.4585   37.785   4.0154   55.789   3.0996   61.262   3.2772 -5.472996 4.510855 
1 1 1    8   11   49 o   71.395   2.1997   53.294   2.7301   55.563   3.1963   47.172   5.2498   74.431   2.1472   68.359   3.8398 6.071297 4.399393 
1 1 1    8   11   50 o  134.794   1.7069  183.657   4.0486  185.057   4.7242  179.786   7.8561  135.896   1.7382  133.692   2.9381 2.203918 3.413791 
1 1 1    8   11   51 o   79.578   2.0028   62.586   2.8374   61.283   3.3104   66.192   5.5079   78.151   2.1180   81.004   3.3998 -2.853439 4.005540 
1 1 1    8   11   52 o   31.202   4.8460   11.436   2.6726   12.731   3.1002   7.6886   5.2733   35.399   4.3790   27.004   8.6463 8.394712 9.691920 
1 1 1    8   11   53 o   74.190   2.2909   55.979   2.9319   56.398   3.3871   54.725   5.8550   74.927   2.2603   73.454   3.9855 1.473015 4.581840 
1 1 1    8   11   54 o   88.258   2.0232   80.390   3.0842   82.348   3.5811   74.768   6.0685   90.572   1.9770   85.944   3.5305 4.627892 4.046334 
1 1 1    8   11   55 o   65.274   2.6629   44.747   2.9733   46.276   3.4478   40.308   5.8734   67.792   2.5429   62.756   4.6795 5.036186 5.325826 
1 1 1    8   11   56 o   30.614   5.2523   10.463   2.8494   10.883   3.2324   8.9977   6.0352   32.542   4.9665   28.687   9.2563 3.855459 10.50455 
1 1 1    8   11   57 o   85.566   2.3088   75.478   3.3252   76.691   3.8083   71.584   6.8219   87.332   2.1804   83.801   4.0703 3.530632 4.617520 
1 1 1    8   11   58 o   54.973   3.5360   34.181   3.0758   36.602   3.5050   26.070   6.4147   60.178   2.9122   49.768   6.4446 10.41003 7.072053 
1 1 1    8   11   59 o   49.173   3.8596   24.846   3.1579   24.622   3.5819   25.629   6.6912   49.194   3.6405   49.152   6.8067 0.4220200E-01 7.719104 
1 1 1    8   11   60 f   75.390   2.6154   56.272   3.3646   54.863   3.8384   60.946   6.9910   73.743   2.6026   77.037   4.5374 -3.293869 5.230822 
1 1 1    8   11   61 o  103.909   2.2185  113.634   3.9737  118.114   4.6313  101.132   7.7367  108.326   2.1377   99.492   3.8881 8.833633 4.436989 
1 1 1    8   11   62 o   21.242   5.9079   3.6587   3.5409   4.7116   4.1169   0.6661   6.9406   21.663   7.6274   20.820   9.0241 0.8428402 11.81578 
1 1 1    8   11   63 o   18.391   5.5481   1.0025   3.4374   2.3330   3.9924  -2.8101   6.7584   18.420   7.3003   18.362   8.3565 0.5762672E-01 11.09621 
1 1 1    8   11   64 o   24.325   6.1961   5.7746   3.5409   5.6150   4.1219   6.2240   6.9175   23.033   7.6540   25.617   9.7460 -2.583885 12.39225 
1 1 1    8   11   65 o  108.663   2.2959  119.026   4.9896  119.026   4.9896  ?   ?   108.663   2.2959  ?   ?       ?      ? 
1 1 1    8   11   66 o   26.272   6.0671   7.9924   3.6250   9.1832   4.2104   4.5814   7.1261   28.539   7.3371   24.006   9.6646 4.533890 12.13416 
1 1 1    8   11   67 f  101.974   2.4392  106.037   4.3034  106.023   4.9723  106.077   8.5901  102.464   2.4264  101.484   4.2323 0.9802094 4.878451 
1 1 1    8   11   68 o   47.033   4.7361   21.452   3.9544   19.073   4.5395   28.939   8.0526   42.725   5.3125   51.342   7.8421 -8.617405 9.472114 
1 1 1    8   11   69 o   21.727   6.3642   2.6474   3.9290   1.9915   4.4863   4.8060   8.1393   18.548   7.5925   24.906   10.216 -6.357536 12.72850 
1 1 1    8   11   70 f   64.086   3.8852   42.258   4.2288   41.374   4.8281   45.171   8.7634   63.521   3.8004   64.650   6.7775 -1.128796 7.770321 
1 1 1    8   11   71 o   74.793   3.4428   57.484   4.4052   56.650   5.0514   60.132   9.0016   74.483   3.3910   75.104   5.9928 -0.6209717 6.885653 
1 1 1    8   11   72 o   25.585   6.8619   4.1878   4.2331   1.6027   4.7858   13.479   9.0732   18.471   7.7277   32.698   11.341 -14.22696 13.72388 
1 1 1    8   11   73 o   21.780   7.0726  -0.4385   6.2853  -0.0465   7.2600  -1.6115   12.559   19.862   8.8831   23.697   11.008 -3.835030 14.14521 
1 1 1    8   11   74 o   19.150   6.6033  -8.7689   6.5236  -8.6021   7.3928  -9.3555   13.866   15.964   7.7057   22.336   10.726 -6.372952 13.20669 
1 1 1    8   11   75 f   46.637   8.3860   32.814   7.6509   34.734   8.7408   26.525   15.822   54.564   8.0097   38.711   14.736 15.85275 16.77204 
1 1 1    8   11   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   12    0 o   35.923   4.1717   13.069   2.7026   16.636   4.5866   11.172   3.3451   39.767   6.0702   32.079   5.7239 0.000000 0.000000 
1 1 1    8   12    1 f  112.547   1.3111  126.766   2.9511  126.279   4.1839  127.248   4.1633  112.332   1.8623  112.763   1.8460 -0.4309769 2.622201 
1 1 1    8   12    2 o  121.677   1.3239  148.175   3.2213  147.456   4.5824  148.878   4.5293  121.385   1.8876  121.970   1.8567 -0.5855179 2.647709 
1 1 1    8   12    3 o   34.618   2.7372   11.982   1.8855   13.781   2.7494   10.384   2.5907   37.068   3.7086   32.168   4.0268 4.899921 5.474424 
1 1 1    8   12    4 o   76.930   1.4326   59.024   2.2003   63.418   3.2242   55.195   3.0101   79.600   2.0252   74.260   2.0267 5.339714 2.865180 
1 1 1    8   12    5 o  112.306   1.3288  126.137   2.9822  128.266   4.3205  124.200   4.1215  113.209   1.9082  111.403   1.8498 1.805984 2.657636 
1 1 1    8   12    6 o   43.209   2.2606   18.770   1.9476   17.574   2.8023   19.887   2.7088   41.869   3.3465   44.549   3.0402 -2.680237 4.521259 
1 1 1    8   12    7 o   24.667   4.0109   6.4236   1.9485   5.1963   2.8016   7.5733   2.7117   22.343   6.1001   26.990   5.2094 -4.647516 8.021784 
1 1 1    8   12    8 o   85.383   1.4161   72.960   2.4169   73.236   3.4788   72.702   3.3601   85.538   2.0335   85.228   1.9713 0.3099823 2.832151 
1 1 1    8   12    9 o  153.609   1.4420  236.168   4.4300  233.115   6.2415  239.268   6.2886  152.608   2.0450  154.610   2.0337 -2.001770 2.884064 
1 1 1    8   12   10 o  171.485   1.5303  294.381   5.2483  292.296   7.4043  296.486   7.4402  170.874   2.1666  172.096   2.1616 -1.220917 3.060534 
1 1 1    8   12   11 o  146.096   1.4255  213.639   4.1651  213.900   5.9041  213.380   5.8768  146.185   2.0194  146.007   2.0125 0.1772766 2.850982 
1 1 1    8   12   12 o   57.650   2.0538   33.265   2.3667   32.237   3.2830   34.378   3.4150   56.723   2.8939   58.576   2.9150 -1.853111 4.107531 
1 1 1    8   12   13 o  158.926   1.4935  252.834   4.7470  252.698   6.7204  252.970   6.7062  158.883   2.1149  158.969   2.1093 -0.8607483E-01 2.986936 
1 1 1    8   12   14 o   86.024   1.5538   74.079   2.6731   74.426   3.8104   73.744   3.7509   86.222   2.2096   85.827   2.1851 0.3948746 3.107621 
1 1 1    8   12   15 o  106.636   1.5178  114.564   3.2103  107.057   4.7618  120.819   4.3467  103.404   2.3025  109.868   1.9781 -6.463135 3.035576 
1 1 1    8   12   16 o  248.265   2.1813  619.028   10.747  628.522   14.393  607.065   16.156  250.458   2.8733  246.072   3.2827 4.385818 4.362561 
1 1 1    8   12   17 o   43.188   3.0388   19.206   2.5361   13.663   3.6112   24.599   3.5624   36.856   4.8990   49.520   3.5969 -12.66347 6.077652 
1 1 1    8   12   18 o   67.156   1.9882   45.261   2.6658   43.437   3.8317   46.972   3.7111   65.838   2.9100   68.474   2.7099 -2.635803 3.976372 
1 1 1    8   12   19 o  141.311   1.6268  200.462   4.5498  203.631   6.0414  196.309   6.9158  142.620   2.1180  140.004   2.4699 2.615875 3.253641 
1 1 1    8   12   20 o   92.953   1.6284   86.628   3.0228   83.850   4.3490   89.224   4.2044   91.505   2.3764   94.400   2.2269 -2.895058 3.256701 
1 1 1    8   12   21 o  112.822   1.5196  127.511   3.4267  123.254   4.8714  131.681   4.8212  110.954   2.1952  114.689   2.1019 -3.735695 3.039230 
1 1 1    8   12   22 o   68.312   2.0640   46.951   2.8082   43.915   4.0726   49.703   3.8773   66.191   3.0764   70.434   2.7525 -4.243202 4.128017 
1 1 1    8   12   23 o   66.397   2.3736   44.728   3.1065   48.059   4.1584   40.521   4.6732   69.246   3.0026   63.548   3.6769 5.698204 4.747164 
1 1 1    8   12   24 o   69.133   2.3558   47.947   3.2156   48.029   4.2254   47.834   4.9565   69.219   3.0522   69.046   3.5893 0.1726456 4.711587 
1 1 1    8   12   25 o   68.490   2.1458   47.030   2.9370   46.897   4.2358   47.153   4.0758   68.394   3.0967   68.587   2.9712 -0.1931686 4.291561 
1 1 1    8   12   26 o  109.509   1.5884  120.177   3.4759  116.977   4.9736  123.233   4.8598  108.079   2.3009  110.939   2.1903 -2.860168 3.176726 
1 1 1    8   12   27 o  165.251   1.7395  273.077   5.6841  270.623   7.4798  276.430   8.7444  164.393   2.2750  166.108   2.6321 -1.715485 3.479045 
1 1 1    8   12   28 o   82.216   1.9217   67.868   3.1512   65.492   4.5799   70.005   4.3425   80.839   2.8327   83.592   2.5974 -2.753372 3.843301 
1 1 1    8   12   29 o   72.091   2.1298   52.139   3.0686   50.931   4.3908   53.292   4.2902   71.270   3.0804   72.912   2.9420 -1.641891 4.259649 
1 1 1    8   12   30 o  140.335   1.7006  197.398   4.7329  198.167   6.3042  196.405   7.1648  140.664   2.2409  140.005   2.5588 0.6592407 3.401277 
1 1 1    8   12   31 f  105.600   1.8006  112.039   3.7734  114.249   5.0597  109.270   5.6641  106.791   2.3690  104.409   2.7124 2.382401 3.601293 
1 1 1    8   12   32 o   67.524   2.2541   45.777   3.0405   45.116   4.3918   46.386   4.2135   67.049   3.2750   67.999   3.0982 -0.9499588 4.508267 
1 1 1    8   12   33 o   50.293   2.8868   25.520   2.8941   23.635   4.1489   27.305   4.0392   48.465   4.2803   52.121   3.8748 -3.655979 5.773650 
1 1 1    8   12   34 o   38.046   4.1082   14.736   3.0081   11.540   4.0730   18.570   4.4616   33.203   6.3604   42.888   5.2013 -9.685791 8.216372 
1 1 1    8   12   35 o   65.085   2.4224   42.327   3.1412   37.478   4.2910   47.927   4.6108   61.081   3.5126   69.088   3.3369 -8.007130 4.844890 
1 1 1    8   12   36 o   97.678   1.8200   95.098   3.5424   89.539   4.7654  101.964   5.2958   94.511   2.5211  100.845   2.6257 -6.334305 3.640092 
1 1 1    8   12   37 o   44.633   3.2638   20.038   2.8880   19.704   3.8250   20.482   4.4047   44.223   4.3246   45.042   4.8895 -0.8186188 6.527612 
1 1 1    8   12   38 o   23.978   5.3604   5.8253   2.8599   5.9602   3.7625   5.6407   4.4012   24.023   7.2375   23.932   7.9091 0.9179306E-01 10.72083 
1 1 1    8   12   39 o   97.789   2.1294   88.122   3.7092   79.800   4.2686  113.776   7.4950   89.214   2.3923  106.363   3.5233 -17.14940 4.258754 
1 1 1    8   12   40 f  245.875   2.4761  611.952   11.600  620.941   14.425  595.500   19.514  248.676   2.9004  243.074   4.0140 5.602417 4.952179 
1 1 1    8   12   41 o  114.265   1.9721  121.849   3.9905  112.383   4.5886  151.232   8.0841  105.886   2.1667  122.643   3.2958 -16.75682 3.944225 
1 1 1    8   12   42 o  133.746   1.7191  181.694   4.1218  184.657   4.8734  174.248   7.7255  135.777   1.7946  131.715   2.9326 4.062210 3.438190 
1 1 1    8   12   43 o   70.335   2.1933   49.419   2.7669   49.025   3.2528   50.452   5.2628   69.912   2.3263   70.757   3.7189 -0.8444672 4.386609 
1 1 1    8   12   44 o   56.006   2.7734   34.184   2.7329   37.817   3.2862   26.038   4.9212   61.358   2.6779   50.655   4.8576 10.70282 5.546798 
1 1 1    8   12   45 o   98.851   1.8078   99.093   3.2190  100.393   3.8146   95.877   5.9992  100.080   1.9057   97.622   3.0727 2.457764 3.615672 
1 1 1    8   12   46 o   98.273   1.8446   95.564   3.1880   94.015   3.6972  100.057   6.2952   96.845   1.9088   99.701   3.1571 -2.856079 3.689255 
1 1 1    8   12   47 o   64.862   2.4513   42.067   2.7856   41.673   3.2299   43.210   5.5035   64.408   2.5074   65.315   4.2130 -0.9073334 4.902680 
1 1 1    8   12   48 o   72.966   2.2121   51.257   2.8599   48.687   3.3067   58.883   5.6972   69.620   2.3749   76.313   3.7328 -6.692596 4.424200 
1 1 1    8   12   49 o   25.076   4.9551   7.4823   2.6799   9.3019   3.1152   2.3022   5.2561   29.681   5.4516   20.471   8.2760 9.209723 9.910189 
1 1 1    8   12   50 o   56.386   2.7999   31.665   2.7453   31.073   3.1647   33.466   5.5183   55.535   2.8493   57.236   4.8207 -1.701221 5.599757 
1 1 1    8   12   51 o   28.539   5.0982   9.2936   2.7077   10.078   3.0893   6.6946   5.6236   31.363   4.9252   25.715   8.9279 5.647419 10.19633 
1 1 1    8   12   52 o   47.259   3.5860   23.614   2.7589   24.134   3.1269   21.786   5.8617   48.855   3.2002   45.663   6.4185 3.192436 7.172061 
1 1 1    8   12   53 o   34.984   4.9669   14.852   2.8614   16.378   3.2758   9.9390   5.8774   40.093   4.0852   29.875   9.0548 10.21870 9.933711 
1 1 1    8   12   54 o   50.244   3.5376   26.484   2.8911   26.871   3.2692   25.096   6.1923   51.532   3.1720   48.957   6.3243 2.575829 7.075215 
1 1 1    8   12   55 o   72.404   2.6483   50.694   3.1173   48.881   3.4790   58.077   7.0217   69.639   2.4979   75.169   4.6706 -5.530647 5.296590 
1 1 1    8   12   56 o  114.328   2.0720  131.857   3.8869  131.614   4.3855  132.747   8.3935  114.448   1.9159  114.209   3.6746 0.2389374 4.144098 
1 1 1    8   12   57 o   57.819   3.3595   34.135   3.1425   33.937   3.5278   34.896   6.9150   57.905   3.0462   57.734   5.9887 0.1710739 6.718927 
1 1 1    8   12   58 o  106.199   2.1981  117.670   3.8724  120.511   4.4187  108.265   8.0401  109.460   2.0184  102.937   3.9054 6.522743 4.396121 
1 1 1    8   12   59 o   46.707   4.3140   22.123   3.3906   21.372   3.8440   24.757   7.1960   45.631   4.2121   47.782   7.5299 -2.150940 8.627947 
1 1 1    8   12   60 o   62.924   3.2412   39.803   3.4866   38.925   3.9862   42.660   7.1928   61.941   3.2178   63.908   5.6275 -1.967213 6.482465 
1 1 1    8   12   61 o   36.041   5.5270   11.854   3.5031   8.7031   4.0145   21.910   7.1720   27.985   7.1466   44.098   8.4330 -16.11334 11.05393 
1 1 1    8   12   62 o   86.074   2.6689   76.675   3.9911   77.752   4.6389   73.608   7.8300   87.714   2.6443   84.433   4.6368 3.281128 5.337855 
1 1 1    8   12   63 o   47.459   4.8260   25.489   3.7881   26.717   4.4291   22.142   7.3107   50.929   4.3483   43.988   8.6171 6.941097 9.652092 
1 1 1    8   12   64 o   95.050   2.6226   91.634   4.3365   90.775   5.0140   94.183   8.6390   94.710   2.6470   95.390   4.5283 -0.6795807 5.245190 
1 1 1    8   12   65 o   22.910   5.9225   4.9227   3.9868   8.2175   4.6444  -4.3045   7.7723   26.989   8.0230   18.832   8.7140 8.157495 11.84491 
1 1 1    8   12   66 o   66.725   3.7692   47.056   4.2436   47.442   4.8661   45.829   8.6715   68.146   3.5703   65.304   6.6393 2.842224 7.538374 
1 1 1    8   12   67 o   67.050   3.8029   49.753   4.1995   52.106   4.8234   42.384   8.5368   71.480   3.3740   62.620   6.8164 8.859863 7.605719 
1 1 1    8   12   68 o   70.751   3.5692   51.940   4.3239   51.534   4.9693   53.208   8.7730   71.000   3.4995   70.502   6.2218 0.4979553 7.138424 
1 1 1    8   12   69 o   67.736   3.5770   46.669   4.2301   45.280   4.8822   50.853   8.4718   66.482   3.6719   68.990   6.1399 -2.508034 7.154071 
1 1 1    8   12   70 o   16.324   5.6620  -8.9444   5.0293  -8.5114   5.7365 -10.3831   10.457   13.583   6.6113   19.066   9.1936 -5.482916 11.32397 
1 1 1    8   12   71 o   32.355   7.1468   14.798   6.1272   20.228   7.2328   0.9969   11.531   40.511   9.1433   24.199   10.987 16.31225 14.29362 
1 1 1    8   12   72 o   54.824   7.2830   38.013   6.5624   38.237   7.5352   37.309   13.353   59.016   6.3840   50.631   13.092 8.385242 14.56598 
1 1 1    8   12   73 o   33.935   12.163   16.869   10.510   16.869   10.510  ?   ?    33.935   12.163  ?   ?       ?      ? 
1 1 1    8   13    0 o  149.767   2.7421  222.659   7.0732  230.151   14.334  220.248   8.1323  151.272   4.7479  148.262   2.7447 0.000000 0.000000 
1 1 1    8   13    1 o  165.333   1.6252  274.241   5.3084  277.198   7.0033  270.247   8.1384  166.400   2.1043  164.266   2.4772 2.134354 3.250360 
1 1 1    8   13    2 o  152.746   1.4230  233.497   4.3467  236.750   6.2085  230.370   6.0875  153.789   2.0185  151.703   2.0064 2.085449 2.846048 
1 1 1    8   13    3 o   82.332   1.2855   67.713   2.1138   70.176   3.0900   65.548   2.8979   83.735   1.8451   80.929   1.7904 2.806335 2.570975 
1 1 1    8   13    4 f   99.138   1.2654   98.382   2.5082   97.482   3.5827   99.246   3.5127   98.693   1.8151   99.584   1.7637 -0.8912888 2.530828 
1 1 1    8   13    5 o   62.062   1.4785   38.550   1.8341   38.776   2.6443   38.341   2.5460   62.236   2.1244   61.887   2.0569 0.3482018 2.957067 
1 1 1    8   13    6 o   55.403   1.6336   30.707   1.8078   31.262   2.6341   30.213   2.4855   55.874   2.3572   54.932   2.2623 0.9417877 3.267177 
1 1 1    8   13    7 o  118.759   1.3152  141.153   3.1216  141.288   4.4992  141.027   4.3346  118.812   1.8934  118.706   1.8258 0.1061325 2.630299 
1 1 1    8   13    8 o   88.865   1.3633   78.982   2.4219   81.284   3.4856   76.833   3.3677   90.116   1.9340   87.614   1.9219 2.501625 2.726512 
1 1 1    8   13    9 o   70.292   1.5095   49.466   2.1220   49.243   3.0044   49.689   2.9977   70.134   2.1419   70.451   2.1275 -0.3172379 3.018920 
1 1 1    8   13   10 o  163.471   1.5064  267.499   4.9247  269.968   7.0159  265.101   6.9143  164.214   2.1362  162.728   2.1245 1.486008 3.012784 
1 1 1    8   13   11 o   47.088   2.3093   22.640   2.1337   25.332   2.8735   19.332   3.1854   50.280   2.8575   43.896   3.6284 6.383888 4.618507 
1 1 1    8   13   12 o  140.077   1.4216  196.400   3.9824  193.753   5.6061  199.096   5.6581  139.124   2.0148  141.030   2.0060 -1.905762 2.843131 
1 1 1    8   13   13 o   47.456   2.3879   23.023   2.2186   18.164   3.2062   27.487   3.0732   42.542   3.7683   52.370   2.9341 -9.828346 4.775844 
1 1 1    8   13   14 o   73.862   1.6256   54.608   2.4006   55.458   3.4502   53.810   3.3422   74.418   2.3181   73.306   2.2796 1.112236 3.251214 
1 1 1    8   13   15 o  136.110   1.4245  185.458   3.8778  185.352   5.4930  185.564   5.4752  136.070   2.0184  136.149   2.0107 -0.7839966E-01 2.849077 
1 1 1    8   13   16 f  122.283   1.5808  150.667   3.8038  155.358   4.9976  144.207   5.8645  124.576   2.0059  119.990   2.4438 4.585358 3.161551 
1 1 1    8   13   17 o  139.190   1.4562  193.906   4.0532  190.109   5.6789  197.848   5.7868  137.801   2.0605  140.579   2.0582 -2.777069 2.912400 
1 1 1    8   13   18 o   71.129   2.1105   49.981   2.9322   47.503   3.7226   54.031   4.7593   68.855   2.7032   73.403   3.2419 -4.547501 4.221083 
1 1 1    8   13   19 o   59.035   2.1551   34.910   2.5412   35.456   3.7011   34.423   3.4954   59.468   3.1118   58.602   2.9824 0.8660812 4.310214 
1 1 1    8   13   20 o  154.734   1.5073  239.723   4.6645  239.053   6.6006  240.391   6.5925  154.518   2.1359  154.951   2.1273 -0.4324341 3.014522 
1 1 1    8   13   21 o   34.123   3.9332   11.926   2.6065   13.792   3.7500   10.181   3.6253   37.006   5.0668   31.240   6.0172 5.766235 7.866306 
1 1 1    8   13   22 o   27.554   4.8145   7.8209   2.7468   4.5350   3.7584   11.589   4.0245   21.786   7.3087   33.322   6.2689 -11.53663 9.628964 
1 1 1    8   13   23 f   40.266   3.4887   16.524   2.7691   19.429   3.8791   13.504   3.9543   43.947   4.4133   36.585   5.4043 7.362877 6.977384 
1 1 1    8   13   24 o  158.002   1.6781  248.860   5.2373  242.547   6.8468  257.764   8.1310  155.619   2.1999  160.386   2.5348 -4.766693 3.356297 
1 1 1    8   13   25 o   61.759   2.3211   38.250   2.8319   38.106   3.7218   38.448   4.3642   61.638   3.0191   61.880   3.5263 -0.2423134 4.642175 
1 1 1    8   13   26 o   83.841   2.2210   72.460   3.3515   75.176   3.9960   66.018   6.1541   86.627   2.3065   81.055   3.7963 5.571686 4.442000 
1 1 1    8   13   27 o   58.220   2.4901   33.885   2.8761   32.877   3.8071   35.225   4.3895   57.230   3.3262   59.211   3.7066 -1.980995 4.980233 
1 1 1    8   13   28 o   87.729   1.8275   76.750   3.1697   74.638   4.1526   79.698   4.9062   86.305   2.4058   89.154   2.7516 -2.849075 3.654983 
1 1 1    8   13   29 o  135.721   1.5893  184.015   4.2209  182.033   5.4201  187.069   6.7283  134.820   2.0101  136.622   2.4624 -1.801544 3.178677 
1 1 1    8   13   30 o   36.613   4.0940   13.638   2.8606   9.9920   3.8430   18.169   4.2837   30.805   6.4459   42.421   5.0490 -11.61570 8.187935 
1 1 1    8   13   31 o   21.835   5.1009   3.8774   2.8371   0.5679   3.8744   7.7039   4.1660   16.630   6.9550   27.039   7.4635 -10.40906 10.20179 
1 1 1    8   13   32 o  102.011   1.9662  106.827   3.7408  111.578   4.5907   97.439   6.4533  105.528   2.1751   98.494   3.2760 7.033905 3.932331 
1 1 1    8   13   33 o  126.774   1.7540  159.239   3.8876  157.258   4.4977  165.091   7.7305  125.314   1.7946  128.233   3.0142 -2.919083 3.507989 
1 1 1    8   13   34 o   84.935   2.0119   69.487   2.9531   66.787   3.3766   78.272   6.0908   81.642   2.0679   88.227   3.4518 -6.585075 4.023792 
1 1 1    8   13   35 o  145.596   1.8199  212.217   4.8085  211.591   5.7029  213.756   8.9440  145.325   1.9621  145.868   3.0658 -0.5436249 3.639892 
1 1 1    8   13   36 o   40.253   3.6976   14.833   2.6902   12.984   3.1131   20.286   5.3460   35.865   4.3400   44.641   5.9878 -8.775997 7.395204 
1 1 1    8   13   37 o   69.117   2.3309   48.645   2.8719   49.412   3.3839   46.670   5.4300   70.191   2.4105   68.042   3.9901 2.148407 4.661722 
1 1 1    8   13   38 o   68.410   2.3352   46.565   2.8656   45.935   3.3645   48.231   5.4686   67.663   2.4862   69.158   3.9537 -1.494797 4.670475 
1 1 1    8   13   39 o   47.885   3.1988   23.569   2.7259   24.017   3.2129   22.416   5.1500   48.849   3.2886   46.922   5.4878 1.926388 6.397686 
1 1 1    8   13   40 o  159.752   1.8375  258.321   5.3455  261.259   6.3789  251.392   9.7964  161.434   1.9757  158.070   3.0988 3.364319 3.674996 
1 1 1    8   13   41 o   85.351   1.9771   70.014   3.0078   66.453   3.4890   80.318   5.9352   81.399   2.1432   89.304   3.3230 -7.905487 3.954202 
1 1 1    8   13   42 o   76.149   2.1444   57.058   2.9476   55.426   3.4629   61.350   5.6161   74.312   2.3300   77.985   3.6008 -3.672218 4.288871 
1 1 1    8   13   43 o   29.126   5.0735   8.3983   2.7082   7.3592   3.1810   11.135   5.1628   26.254   6.1580   31.997   8.0648 -5.743435 10.14700 
1 1 1    8   13   44 o   43.725   3.4871   19.164   2.7283   18.764   3.1953   20.241   5.2413   43.079   3.7086   44.370   5.9064 -1.290936 6.974138 
1 1 1    8   13   45 o   18.690   4.9223   2.6007   2.7379   4.9438   3.1993  -3.8114   5.2924   21.756   6.6981   15.624   7.2148 6.132071 9.844687 
1 1 1    8   13   46 o   88.720   2.0057   77.634   3.1751   75.688   3.7062   83.001   6.1559   86.817   2.1345   90.623   3.3964 -3.806374 4.011467 
1 1 1    8   13   47 o   91.775   1.9932   84.090   3.2023   83.237   3.7106   86.580   6.3388   91.045   2.0378   92.505   3.4262 -1.460190 3.986375 
1 1 1    8   13   48 o   16.965   5.1670   0.0236   2.8516  -0.4669   3.3397   1.3433   5.4782   14.211   6.2100   19.719   8.2600 -5.508187 10.33399 
1 1 1    8   13   49 o   27.121   5.5482   7.5334   2.8944   6.9072   3.3637   9.3200   5.6814   25.210   6.5957   29.033   8.9235 -3.822828 11.09647 
1 1 1    8   13   50 o   55.727   3.2091   32.443   2.9429   32.973   3.3426   30.613   6.2057   57.140   2.9249   54.313   5.7129 2.827267 6.418104 
1 1 1    8   13   51 o   60.969   3.0909   39.714   3.0924   41.122   3.5276   35.042   6.4268   63.827   2.7634   58.111   5.5297 5.715561 6.181775 
1 1 1    8   13   52 o   31.357   5.4424   11.022   2.9597   11.325   3.3147   9.8299   6.5733   33.112   5.0053   29.603   9.6657 3.508862 10.88482 
1 1 1    8   13   53 o   16.085   5.0760  -0.6021   3.0202   0.8102   3.3817  -6.1689   6.7138   15.623   6.5135   16.547   7.7871 -0.9236498 10.15206 
1 1 1    8   13   54 o   29.046   5.8946   9.3012   3.1577   9.3799   3.5244   8.9807   7.1092   29.374   6.1928   28.719   10.032 0.6547661 11.78917 
1 1 1    8   13   55 o   22.290   6.0767   3.5915   3.2212   2.8309   3.6094   6.5671   7.1394   18.507   7.0402   26.074   9.9065 -7.567148 12.15333 
1 1 1    8   13   56 o   21.904   5.4859   4.9282   3.2276   7.0506   3.6249  -3.1922   7.0904   25.242   6.9597   18.567   8.4819 6.674946 10.97178 
1 1 1    8   13   57 o   38.133   5.5733   16.828   3.4302   17.428   3.8586   14.564   7.4899   41.124   4.6915   35.142   10.111 5.981712 11.14670 
1 1 1    8   13   58 o   45.630   4.5787   19.941   3.5087   18.300   3.9365   26.286   7.7395   42.126   4.6724   49.135   7.8758 -7.009148 9.157462 
1 1 1    8   13   59 o   38.844   5.6484   16.473   3.6887   16.171   4.2026   17.487   7.6984   39.369   5.3373   38.318   9.9565 1.051052 11.29682 
1 1 1    8   13   60 o   31.799   6.1278   11.803   3.6392   12.136   4.1376   10.667   7.6479   33.275   6.4474   30.323   10.423 2.951326 12.25566 
1 1 1    8   13   61 o   47.767   4.8616   25.162   3.6350   25.396   4.1110   24.325   7.7824   49.673   4.1381   45.860   8.7988 3.812508 9.723277 
1 1 1    8   13   62 o   20.361   6.1809   1.2775   4.2946   1.5714   5.2087   0.6536   7.5897   19.220   8.0526   21.503   9.3792 -2.283257 12.36178 
1 1 1    8   13   63 o   27.476   6.6130   6.7075   3.8599   4.6329   4.4109   13.489   7.9750   21.676   7.8684   33.275   10.631 -11.59848 13.22593 
1 1 1    8   13   64 o   21.394   6.2776   2.0715   3.8245   0.9243   4.3761   5.7810   7.8692   17.286   7.3181   25.501   10.202 -8.214966 12.55519 
1 1 1    8   13   65 o  104.319   2.5088  112.451   4.5074  113.638   5.2120  108.928   8.9775  106.025   2.4579  102.612   4.3745 3.412788 5.017692 
1 1 1    8   13   66 o   45.032   5.0650   21.277   3.8728   20.103   4.4603   24.873   7.8069   43.815   5.0899   46.249   8.7583 -2.433445 10.12993 
1 1 1    8   13   67 o   23.371   6.4678   5.1827   4.3811   6.4767   5.3296   2.4861   7.6939   24.332   8.6671   22.411   9.6025 1.921059 12.93550 
1 1 1    8   13   68 o   20.799   6.5993  -1.7767   5.5085  -5.8398   6.8333   5.7634   9.3088   16.249   7.7285   25.348   10.699 -9.099129 13.19867 
1 1 1    8   13   69 o   30.900   7.3090   12.654   5.6248   15.557   6.9031   6.9199   9.7025   35.196   9.5602   26.604   11.058 8.591528 14.61807 
1 1 1    8   13   70 o   59.928   5.9642   43.917   6.0120   45.999   7.1385   38.837   11.151   65.332   5.4632   54.524   10.604 10.80881 11.92843 
1 1 1    8   13   71 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   14    0 o  151.152   2.7459  229.961   7.3469  230.632   8.6003  228.149   14.133  151.703   2.8368  150.601   4.7024 0.000000 0.000000 
1 1 1    8   14    1 o   74.258   1.6405   55.109   2.4335   57.557   3.5492   52.937   3.3431   75.810   2.3409   72.705   2.2991 3.104637 3.281060 
1 1 1    8   14    2 o  187.063   1.9092  350.449   7.1395  355.882   10.288  345.402   9.9154  188.457   2.7296  185.669   2.6702 2.787521 3.818472 
1 1 1    8   14    3 o  117.177   1.6640  138.179   3.8754  130.405   5.7117  144.810   5.2755  114.097   2.5030  120.258   2.1934 -6.160667 3.328054 
1 1 1    8   14    4 o  116.509   2.0290  131.578   4.2288  146.069   8.2405  126.398   4.9271  120.665   3.4146  112.353   2.1927 8.312820 4.058016 
1 1 1    8   14    5 o  112.117   1.5730  125.835   3.5237  126.762   5.1056  124.991   4.8694  112.508   2.2690  111.726   2.1792 0.7826080 3.145979 
1 1 1    8   14    6 o   41.377   3.9892   10.588   2.5176   33.219   6.6130   6.7516   2.7226   57.369   5.7635   25.385   5.5170 31.98454 7.978436 
1 1 1    8   14    7 o  156.830   1.7460  246.307   5.4754  242.549   7.6542  250.246   7.8359  155.606   2.4595  158.054   2.4789 -2.447372 3.491962 
1 1 1    8   14    8 o  124.080   1.3715  155.562   3.2376  158.933   4.0257  149.390   5.4476  126.022   1.5972  122.137   2.2301 3.884933 2.743078 
1 1 1    8   14    9 o  114.057   1.3653  132.144   2.9632  136.780   3.6993  123.844   4.9499  116.910   1.5821  111.204   2.2256 5.705620 2.730633 
1 1 1    8   14   10 o   97.426   1.3567   96.454   2.4870   99.430   3.0646   90.715   4.2560   99.679   1.5372   95.173   2.2359 4.506546 2.713402 
1 1 1    8   14   11 f   79.845   1.4436   65.082   2.1333   67.277   2.5927   60.479   3.7539   81.991   1.5811   77.699   2.4157 4.292542 2.887124 
1 1 1    8   14   12 o   94.554   1.3977   89.656   2.4684   89.913   2.9984   89.116   4.3480   94.785   1.5817   94.322   2.3049 0.4629288 2.795398 
1 1 1    8   14   13 o   93.901   1.4107   89.150   2.4892   90.876   3.0539   85.733   4.2967   95.290   1.6024   92.512   2.3222 2.777473 2.821446 
1 1 1    8   14   14 o   71.414   1.5962   50.741   2.1273   50.144   2.5728   52.033   3.7820   70.774   1.8177   72.053   2.6244 -1.279137 3.192401 
1 1 1    8   14   15 o   32.301   3.1444   10.666   1.9126   11.016   2.3610   9.9980   3.2622   33.122   3.5641   31.480   5.1814 1.641180 6.288818 
1 1 1    8   14   16 o   78.364   1.5468   61.320   2.2954   60.928   2.8194   62.090   3.9530   78.014   1.8070   78.714   2.5110 -0.6998978 3.093611 
1 1 1    8   14   17 o   74.663   1.5923   54.617   2.2711   51.919   2.7908   59.908   3.9079   72.009   1.9378   77.317   2.5272 -5.307770 3.184650 
1 1 1    8   14   18 o   70.653   1.6950   48.941   2.3007   46.359   2.8455   53.818   3.9101   68.036   2.0911   73.270   2.6683 -5.234222 3.390048 
1 1 1    8   14   19 f  130.710   1.8173  172.597   4.0564  173.863   4.6616  168.651   8.2326  131.784   1.7686  129.636   3.1753 2.148682 3.634618 
1 1 1    8   14   20 o  143.514   1.7727  206.583   4.1021  206.689   4.5995  206.170   9.0691  143.701   1.6004  143.328   3.1637 0.3724823 3.545491 
1 1 1    8   14   21 o   83.071   2.0722   68.260   2.4283   67.869   2.6237   70.598   6.4123   82.344   1.5931   83.797   3.8261 -1.452545 4.144490 
1 1 1    8   14   22 f   26.691   5.0483   5.2806   2.0257   4.3882   2.1650   11.553   5.7400   20.454   5.2628   32.928   8.6166 -12.47352 10.09666 
1 1 1    8   14   23 o   98.416   1.8782   96.511   2.8351   96.173   3.1269   98.076   6.7211   98.019   1.5950   98.813   3.4009 -0.7932739 3.756405 
1 1 1    8   14   24 o  102.560   1.8275  103.702   2.9249  102.666   3.2371  108.307   6.8269  101.273   1.5982  103.847   3.2870 -2.574051 3.654941 
1 1 1    8   14   25 o   79.632   2.1070   61.473   2.6205   60.222   2.8940   67.173   6.1751   77.546   1.8660   81.717   3.7784 -4.170311 4.214015 
1 1 1    8   14   26 o   78.598   2.1002   60.030   2.5945   58.853   2.8713   65.266   6.0562   76.657   1.8728   80.540   3.7598 -3.882324 4.200394 
1 1 1    8   14   27 o  179.085   1.8985  322.893   5.8136  323.944   6.6784  319.604   11.813  179.842   1.8567  178.327   3.3121 1.515076 3.797034 
1 1 1    8   14   28 o   97.192   1.8484   95.924   2.9835   96.862   3.3903   92.702   6.2817   98.349   1.7236   96.036   3.2705 2.312675 3.696892 
1 1 1    8   14   29 o   54.573   2.8193   30.002   2.5303   29.990   2.8577   30.043   5.4435   54.671   2.6136   54.475   4.9963 0.1953468 5.638616 
1 1 1    8   14   30 o   73.312   2.2137   55.089   2.7009   55.994   3.0775   52.056   5.6345   74.750   2.0586   71.874   3.9197 2.875732 4.427384 
1 1 1    8   14   31 o   61.844   2.4432   37.000   2.5831   35.709   2.9411   41.357   5.4026   59.665   2.4647   64.022   4.2193 -4.356525 4.886420 
1 1 1    8   14   32 o   75.770   2.1432   58.062   2.7584   58.400   3.1616   56.985   5.6449   76.333   2.0710   75.207   3.7529 1.125732 4.286377 
1 1 1    8   14   33 o   84.944   1.9942   72.220   2.9039   71.967   3.3344   73.015   5.9081   84.738   1.9675   85.150   3.4692 -0.4124298 3.988316 
1 1 1    8   14   34 o   46.897   3.1173   20.765   2.5229   19.434   2.8694   25.298   5.2957   43.937   3.2654   49.857   5.3110 -5.919365 6.234524 
1 1 1    8   14   35 o   76.893   2.1250   58.731   2.8346   58.002   3.2669   60.954   5.7019   76.047   2.1480   77.739   3.6673 -1.692787 4.250039 
1 1 1    8   14   36 o  145.429   1.7912  209.886   4.4708  207.565   5.1269  217.252   9.1341  143.923   1.7811  146.935   3.1082 -3.011749 3.582378 
1 1 1    8   14   37 o   84.468   1.9892   68.458   2.9428   65.206   3.3820   78.596   5.9709   80.628   2.0973   88.308   3.3807 -7.679749 3.978450 
1 1 1    8   14   38 o   63.988   2.4716   41.121   2.7548   40.918   3.1879   41.720   5.4736   63.819   2.4976   64.158   4.2657 -0.3389702 4.943149 
1 1 1    8   14   39 o   25.485   5.0506   7.5514   2.6925   9.0067   3.1423   3.5315   5.2224   29.195   5.5810   21.775   8.4195 7.419991 10.10125 
1 1 1    8   14   40 o   93.665   1.9570   87.827   3.1907   87.334   3.6899   89.287   6.3524   93.297   1.9775   94.034   3.3777 -0.7369156 3.914017 
1 1 1    8   14   41 o   58.182   2.8140   34.730   2.8821   35.186   3.3709   33.491   5.5567   59.100   2.8519   57.263   4.8519 1.836712 5.627962 
1 1 1    8   14   42 o   87.840   2.0501   77.982   3.1136   78.177   3.5962   77.399   6.2221   88.240   2.0377   87.441   3.5579 0.7993698 4.100140 
1 1 1    8   14   43 o   73.601   2.3657   53.517   3.0589   52.157   3.5393   57.532   6.0811   71.993   2.4581   75.209   4.0428 -3.216545 4.731413 
1 1 1    8   14   44 o   86.190   2.1916   73.134   3.2605   71.304   3.7383   78.951   6.6647   84.214   2.2195   88.165   3.7797 -3.951096 4.383170 
1 1 1    8   14   45 f   56.090   3.2117   33.416   3.0589   34.641   3.5398   29.802   6.0788   58.555   3.0226   53.625   5.6678 4.929352 6.423425 
1 1 1    8   14   46 o   14.818   4.8255  -2.0498   2.9340  -1.1276   3.3656  -4.9698   5.9888   13.599   6.0660   16.037   7.5065 -2.437580 9.651093 
1 1 1    8   14   47 o   38.522   4.6471   14.602   3.0583   13.337   3.5035   18.653   6.2690   35.990   4.8672   41.053   7.9178 -5.062660 9.294161 
1 1 1    8   14   48 o   31.434   5.5783   9.9410   3.0392   8.9788   3.4345   13.414   6.5253   28.751   6.1515   34.116   9.3074 -5.364313 11.15661 
1 1 1    8   14   49 o   19.993   5.7638   2.3220   3.1714   2.1875   3.6149   2.7716   6.6080   17.722   6.9708   22.265   9.1810 -4.542921 11.52751 
1 1 1    8   14   50 o   47.696   4.1696   24.315   3.2001   24.707   3.6106   22.879   6.9107   49.264   3.6645   46.127   7.4910 3.137707 8.339272 
1 1 1    8   14   51 o   56.200   3.5256   31.459   3.2954   30.472   3.7166   35.085   7.1265   54.745   3.3945   57.655   6.1803 -2.909641 7.051123 
1 1 1    8   14   52 o   93.146   2.5384   91.401   3.7596   93.505   4.2256   83.405   8.2364   96.355   2.1927   89.938   4.5789 6.416908 5.076872 
1 1 1    8   14   53 o   52.426   4.1618   29.069   3.4021   29.240   3.7895   28.360   7.7237   53.605   3.5347   51.247   7.5358 2.357838 8.323558 
1 1 1    8   14   54 f   81.597   2.9642   72.474   3.7351   75.284   4.1810   61.368   8.3114   86.414   2.4192   76.781   5.4124 9.632904 5.928458 
1 1 1    8   14   55 o   79.787   3.0375   64.919   4.1543   64.449   4.7723   66.387   8.4407   79.748   2.9921   79.825   5.2870 -0.7762146E-01 6.074939 
1 1 1    8   14   56 o   35.729   5.8910   14.492   3.5180   14.635   3.9268   13.910   7.9183   37.466   5.2404   33.991   10.552 3.474743 11.78198 
1 1 1    8   14   57 o   25.705   6.3262   7.2623   3.7246   7.8990   4.2235   5.0344   7.8999   26.443   7.5877   24.968   10.125 1.475952 12.65231 
1 1 1    8   14   58 o   26.358   6.6277   6.2008   3.9642   4.3826   4.5905   11.534   7.8615   21.522   7.9981   31.195   10.571 -9.672844 13.25539 
1 1 1    8   14   59 o   44.225   5.2484   20.189   4.1227   18.386   4.8401   24.956   7.8692   41.780   5.7924   46.669   8.7538 -4.889145 10.49672 
1 1 1    8   14   60 o   21.477   6.2717   1.3181   4.0378  -0.9113   4.7393   7.2209   7.7118   16.273   7.2307   26.681   10.250 -10.40801 12.54342 
1 1 1    8   14   61 f   37.182   5.9233   14.358   3.8925   12.375   4.5081   20.167   7.7165   33.262   6.9974   41.101   9.5592 -7.838818 11.84663 
1 1 1    8   14   62 o  110.969   2.4420  127.013   4.7103  128.299   5.4706  123.328   9.2618  112.664   2.4279  109.274   4.2379 3.389656 4.884047 
1 1 1    8   14   63 o   41.519   5.6079   20.254   3.9193   21.110   4.5475   17.779   7.7284   44.913   5.0625   38.125   10.008 6.787888 11.21587 
1 1 1    8   14   64 o   40.403   6.2686   22.216   4.9730   27.646   6.0785   11.224   8.6482   50.676   5.9975   30.131   11.010 20.54512 12.53721 
1 1 1    8   14   65 o   24.347   6.9819   4.3513   5.3881   0.1838   6.9440   10.657   8.5414   19.679   8.7473   29.015   10.885 -9.336370 13.96379 
1 1 1    8   14   66 o   45.143   6.3781   26.358   5.3187   30.597   6.6301   18.704   8.9084   52.952   6.2604   37.334   11.114 15.61814 12.75612 
1 1 1    8   14   67 o   52.664   5.6273   30.348   5.6799   25.740   6.9316   39.764   9.9094   47.555   7.2880   57.773   8.5762 -10.21777 11.25459 
1 1 1    8   14   68 o   38.206   12.997   22.468   11.885   22.468   11.885  ?   ?    38.206   12.997  ?   ?       ?      ? 
1 1 1    8   15    0 o   26.578   8.8801   10.263   5.8489   5.1695   8.4013   15.054   8.1477   20.490   12.126   32.665   12.976 0.000000 0.000000 
1 1 1    8   15    1 o   81.583   2.7311   66.924   4.4550   64.877   6.2762   69.002   6.3247   80.321   3.9069   82.846   3.8172 -2.524651 5.462127 
1 1 1    8   15    2 o  132.722   2.2103  176.757   5.8665  178.705   8.3690  174.876   8.2258  133.439   3.1359  132.004   3.1157 1.434357 4.420596 
1 1 1    8   15    3 o  172.104   3.2658  297.368   11.241  297.368   11.241  ?   ?   172.104   3.2658  ?   ?       ?      ? 
1 1 1    8   15    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15    5 o  190.481   2.4257  364.387   9.2404  361.542   12.978  367.314   13.160  189.729   3.4200  191.232   3.4408 -1.503510 4.851397 
1 1 1    8   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   15    7 o   66.508   3.2219   44.581   4.2843   46.044   6.0819   43.139   6.0363   67.597   4.4986   65.418   4.6137 2.179512 6.443854 
1 1 1    8   15    8 o   41.943   5.0498   18.374   4.0797   14.498   5.7292   22.361   5.8108   36.940   7.9813   46.946   6.1888 -10.00638 10.09958 
1 1 1    8   15    9 o   70.234   2.3556   50.753   2.0977   51.120   2.2322   47.977   6.1341   71.465   1.5618   69.004   4.4448 2.461403 4.711175 
1 1 1    8   15   10 o   66.389   2.2986   39.448   2.0347   37.969   2.1605   51.046   6.0509   61.582   1.7542   71.196   4.2494 -9.613968 4.597262 
1 1 1    8   15   11 o  169.292   1.9291  288.514   5.9934  290.162   7.1815  284.732   10.879  170.192   2.1098  168.393   3.2303 1.798767 3.858241 
1 1 1    8   15   12 o   72.512   2.2237   48.789   2.3575   47.075   2.5505   58.845   6.1778   68.564   1.8600   76.460   4.0399 -7.896332 4.447481 
1 1 1    8   15   13 o  103.448   1.7827  107.728   2.4681  107.880   2.6450  106.708   6.8643  103.830   1.2737  103.065   3.3301 0.7652893 3.565349 
1 1 1    8   15   14 o   94.418   1.8392   89.523   2.2475   89.561   2.3948   89.243   6.5091   94.605   1.2657   94.232   3.4538 0.3722076 3.678393 
1 1 1    8   15   15 o   89.188   1.8668   78.880   2.1396   78.607   2.2752   80.973   6.2931   88.629   1.2835   89.747   3.5060 -1.118340 3.733584 
1 1 1    8   15   16 o   82.632   1.9161   63.592   1.9947   62.272   2.1065   75.048   6.2058   78.881   1.3353   86.383   3.5920 -7.502014 3.832191 
1 1 1    8   15   17 o  140.510   1.7093  197.663   3.7897  197.477   4.2176  198.440   8.6344  140.454   1.5014  140.565   3.0713 -0.1110840 3.418664 
1 1 1    8   15   18 f  161.093   1.7822  260.411   4.6836  260.500   5.2733  260.077   10.192  161.298   1.6346  160.888   3.1676 0.4102020 3.564471 
1 1 1    8   15   19 o  108.317   1.7268  115.985   2.7506  115.196   2.9986  120.168   6.9073  107.279   1.3976  109.356   3.1582 -2.077911 3.453592 
1 1 1    8   15   20 o   64.087   2.2828   38.047   1.9613   37.005   2.0888   45.812   5.7008   60.787   1.7181   67.386   4.2300 -6.599075 4.565598 
1 1 1    8   15   21 o   89.421   1.8489   78.215   2.4022   77.320   2.6086   83.209   6.1614   87.883   1.4841   90.958   3.3869 -3.074921 3.697833 
1 1 1    8   15   22 o  132.204   1.6972  176.249   3.6236  176.928   4.0689  173.646   7.9668  132.936   1.5304  131.472   3.0298 1.463623 3.394401 
1 1 1    8   15   23 o   62.384   2.4302   39.007   2.1916   38.942   2.3832   39.361   5.5792   62.346   1.9112   62.422   4.4689 -0.7639694E-01 4.860475 
1 1 1    8   15   24 o   22.196   5.0713   2.7591   2.0552   1.5811   2.2295   9.4233   5.3028   14.656   5.5454   29.737   8.4924 -15.08103 10.14258 
1 1 1    8   15   25 o   56.243   2.6994   33.238   2.2123   33.901   2.4241   29.934   5.4117   58.154   2.0842   54.333   4.9802 3.820999 5.398706 
1 1 1    8   15   26 o   86.183   1.9138   74.174   2.5759   73.915   2.8563   75.300   5.9621   85.902   1.6625   86.464   3.4477 -0.5619736 3.827622 
1 1 1    8   15   27 o  116.381   1.7117  134.120   3.2710  132.768   3.6824  139.174   7.1212  115.132   1.5992  117.631   3.0269 -2.499115 3.423429 
1 1 1    8   15   28 o   64.050   2.3670   38.109   2.5774   35.523   2.9084   47.571   5.5631   59.488   2.4446   68.612   4.0540 -9.124157 4.734011 
1 1 1    8   15   29 o  137.854   1.7189  192.393   4.0208  193.874   4.6082  187.669   8.2298  139.115   1.6563  136.593   3.0125 2.522186 3.437788 
1 1 1    8   15   30 o   84.288   1.9425   68.826   2.8693   66.222   3.3053   76.791   5.7805   81.265   2.0336   87.311   3.3103 -6.046112 3.885088 
1 1 1    8   15   31 o   94.586   1.8404   90.626   2.9030   91.231   3.3020   88.569   6.0918   95.413   1.7304   93.760   3.2486 1.653419 3.680733 
1 1 1    8   15   32 o   89.294   1.8987   79.781   2.8435   79.455   3.2333   80.894   5.9739   89.026   1.8159   89.563   3.3351 -0.5369339 3.797383 
1 1 1    8   15   33 o   57.918   2.7105   35.183   2.5538   36.151   2.8949   31.789   5.4224   59.984   2.4131   55.851   4.8544 4.132996 5.421045 
1 1 1    8   15   34 o   18.097   5.0370   2.3147   2.4529   2.9371   2.7809   0.1330   5.2065   17.828   6.2697   18.365   7.8852 -0.5370369 10.07400 
1 1 1    8   15   35 o   33.736   4.5190   12.843   2.4339   13.504   2.7590   10.524   5.1678   36.515   3.7779   30.958   8.2105 5.557394 9.037935 
1 1 1    8   15   36 o   25.136   5.0000   7.3525   2.4948   8.3154   2.8232   3.9210   5.3298   28.052   5.2269   22.221   8.5253 5.831348 10.00006 
1 1 1    8   15   37 o   36.146   4.3821   12.964   2.6432   12.222   3.0088   15.473   5.5327   34.631   4.3441   37.660   7.6119 -3.029209 8.764229 
1 1 1    8   15   38 o   17.904   5.2050   0.1198   2.6242  -1.2198   2.9856   4.6701   5.5027   12.647   5.6754   23.161   8.7269 -10.51346 10.41005 
1 1 1    8   15   39 o   84.869   2.1170   69.972   3.0230   67.735   3.4205   77.955   6.4607   82.104   2.0830   87.634   3.6862 -5.530235 4.234016 
1 1 1    8   15   40 o   59.510   2.9748   36.620   3.1411   37.235   3.6956   35.021   5.9623   60.701   3.0441   58.318   5.1119 2.383221 5.949585 
1 1 1    8   15   41 o   20.669   5.5625   2.6162   2.7659   1.5669   3.1406   6.2439   5.8396   16.173   6.4543   25.165   9.0614 -8.991705 11.12502 
1 1 1    8   15   42 o   41.665   4.3470   17.692   2.9429   17.108   3.3322   19.762   6.2737   40.941   4.0695   42.389   7.6827 -1.447392 8.693981 
1 1 1    8   15   43 f   20.841   5.7508   2.0548   2.9987   0.6906   3.3919   6.9373   6.4168   15.496   6.4955   26.186   9.4918 -10.69023 11.50159 
1 1 1    8   15   44 o   42.232   4.7386   19.964   3.0982   20.601   3.5029   17.675   6.6398   44.946   3.8968   39.518   8.6389 5.427643 9.477139 
1 1 1    8   15   45 o   22.011   5.9449   2.8957   3.1163   1.6176   3.5085   7.6728   6.7833   16.821   6.7776   27.201   9.7690 -10.38006 11.88986 
1 1 1    8   15   46 o   35.707   5.3798   11.783   3.2244   9.6669   3.6272   19.752   7.0397   29.768   6.2872   41.646   8.7315 -11.87808 10.75958 
1 1 1    8   15   47 o   42.208   4.8223   17.105   3.3417   15.390   3.7510   23.701   7.3565   38.560   4.8639   45.857   8.3283 -7.297268 9.644605 
1 1 1    8   15   48 o   73.704   3.0322   53.451   3.5894   51.922   3.9970   59.823   8.1590   71.651   2.7892   75.757   5.3850 -4.105896 6.064496 
1 1 1    8   15   49 o   59.910   3.9675   39.060   3.6762   40.129   4.1083   34.768   8.2347   62.884   3.2666   56.937   7.2315 5.947113 7.935037 
1 1 1    8   15   50 o   71.051   3.4691   52.277   3.8235   52.330   4.2432   52.046   8.8170   71.897   2.9509   70.205   6.2794 1.691292 6.938234 
1 1 1    8   15   51 o   39.091   5.9801   18.566   3.5760   19.354   3.9269   14.736   8.6548   43.328   4.5316   34.854   11.068 8.474316 11.96022 
1 1 1    8   15   52 o   49.403   5.2600   28.770   3.7493   30.042   4.1782   23.510   8.4963   54.187   3.8553   44.618   9.7881 9.569473 10.52004 
1 1 1    8   15   53 o   51.913   4.5261   29.296   3.6484   29.646   4.0705   27.866   8.2275   53.805   3.7827   50.022   8.2240 3.783222 9.052193 
1 1 1    8   15   54 o   20.401   6.1366   0.9396   3.5260  -0.0384   3.9176   5.1119   8.0918   15.600   6.7709   25.201   10.236 -9.601115 12.27313 
1 1 1    8   15   55 o   24.989   6.0662   6.9924   3.5594   8.2244   3.9999   2.3042   7.8026   27.088   7.2413   22.890   9.7345 4.198122 12.13241 
1 1 1    8   15   56 o   66.386   3.6580   50.473   3.8273   54.039   4.3602   38.503   7.9888   72.957   2.9882   59.816   6.6779 13.14155 7.315972 
1 1 1    8   15   57 o   29.353   5.9125   11.051   3.7739   13.264   4.3377   4.1579   7.6551   34.712   6.4887   23.993   9.8856 10.71976 11.82495 
1 1 1    8   15   58 o   40.959   5.3726   18.780   3.6915   18.801   4.2541   18.716   7.4278   42.414   5.0150   39.504   9.5030 2.909016 10.74511 
1 1 1    8   15   59 o   22.651   6.2561   3.4079   3.7166   1.6864   4.3276   8.2458   7.2548   17.956   7.4197   27.346   10.075 -9.389902 12.51212 
1 1 1    8   15   60 o   26.093   6.5112   6.7186   4.1583   4.2367   5.1734   11.249   6.9899   21.681   8.3806   30.505   9.9673 -8.824589 13.02231 
1 1 1    8   15   61 o   26.969   6.9797   8.7442   4.9073   9.1408   6.3907   8.1744   7.6606   27.363   9.5157   26.576   10.214 0.7864590 13.95949 
1 1 1    8   15   62 o   21.261   6.4636   0.4549   5.1127  -4.2385   6.7436   6.7998   7.8407   16.957   7.9423   25.566   10.200 -8.608620 12.92715 
1 1 1    8   15   63 o   29.655   7.3559   11.244   5.3515   11.415   6.8909   10.984   8.4947   29.956   9.8965   29.354   10.886 0.6017494 14.71188 
1 1 1    8   15   64 o   31.063   7.4890   12.849   5.5140   12.758   7.0469   12.992   8.8550   31.223   9.9949   30.902   11.155 0.3206272 14.97791 
1 1 1    8   15   65 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    8   16    0 o  117.749   3.0452  139.738   7.1471  136.462   9.9227  143.269   10.303  116.317   4.2780  119.181   4.3350 0.000000 0.000000 
1 1 1    8   16    1 o   68.350   3.0406   47.205   4.1347   53.521   5.9170   41.177   5.7800   72.858   4.0606   63.843   4.5268 9.015213 6.081156 
1 1 1    8   16    2 o  124.870   2.1616  156.417   5.3941  164.458   7.7996  149.045   7.4681  127.944   3.0481  121.797   3.0658 6.146202 4.323176 
1 1 1    8   16    3 o   73.551   2.7783   54.521   4.0861   53.139   5.7709   55.911   5.7863   72.610   3.9739   74.492   3.8839 -1.882545 5.556658 
1 1 1    8   16    4 o   47.472   4.3217   23.135   4.0332   18.137   5.6503   28.326   5.7589   42.114   6.7083   52.830   5.4504 -10.71582 8.643411 
1 1 1    8   16    5 f   90.784   2.4131   82.898   4.3814   83.656   6.2119   82.147   6.1806   91.198   3.4057   90.370   3.4196 0.8285980 4.826241 
1 1 1    8   16    6 o  107.621   2.2072  116.349   4.7499  119.691   6.7861  113.139   6.6507  109.138   3.1089  106.105   3.1340 3.033173 4.414480 
1 1 1    8   16    7 f  128.803   2.1507  166.660   5.5396  170.483   7.8766  162.918   7.7923  130.268   3.0232  127.338   3.0597 2.930283 4.301356 
1 1 1    8   16    8 o  141.275   2.1467  200.294   6.0620  207.800   8.7545  193.379   8.4023  143.814   3.0437  138.737   3.0281 5.076843 4.293425 
1 1 1    8   16    9 o  100.856   2.2714  102.207   4.5778  108.275   6.5508   96.417   6.3998  103.789   3.1558   97.923   3.2678 5.866142 4.542873 
1 1 1    8   16   10 o   38.550   5.2671   15.790   3.9098   16.386   5.4750   15.171   5.5852   39.364   7.2241   37.737   7.6670 1.627029 10.53425 
1 1 1    8   16   11 o   64.874   3.1247   42.512   4.0532   41.850   5.6524   43.213   5.8151   64.358   4.3914   65.390   4.4465 -1.031708 6.249460 
1 1 1    8   16   12 f   28.620   6.0657   8.6245   3.7669   9.9515   5.3339   7.3041   5.3206   30.468   8.4587   26.772   8.6960 3.695829 12.13140 
1 1 1    8   16   13 o  105.143   1.7861  112.103   3.0828  112.982   3.4857  108.949   6.6048  106.210   1.6410  104.076   3.1730 2.133972 3.572252 
1 1 1    8   16   14 o  103.641   1.8010  102.987   3.1256   99.227   3.5250  116.813   6.7598   99.519   1.7710  107.762   3.1365 -8.243248 3.601931 
1 1 1    8   16   15 o  149.186   1.8138  221.113   4.8577  218.179   5.7061  228.839   9.2588  147.538   1.9338  150.834   3.0692 -3.296082 3.627603 
1 1 1    8   16   16 o   82.543   2.0080   66.980   2.7193   65.888   3.0562   71.131   5.9582   81.080   1.8847   84.005   3.5463 -2.925102 4.016020 
1 1 1    8   16   17 o   46.918   1.5197   22.045   1.4260   22.045   1.4260  ?   ?    46.918   1.5197  ?   ?       ?      ? 
1 1 1    8   16   18 o  123.517   1.6606  156.788   3.1655  158.982   3.5133  147.323   7.2967  126.010   1.3941  121.025   3.0145 4.984535 3.321272 
1 1 1    8   16   19 o   42.682   2.8611   12.408   1.5602   11.008   1.6298   27.769   5.3984   33.114   2.4609   52.250   5.1660 -19.13576 5.722156 
1 1 1    8   16   20 o   45.845   2.9946   19.541   1.6544   19.132   1.7372   23.527   5.4242   43.684   1.9884   48.006   5.6495 -4.322384 5.989238 
1 1 1    8   16   21 o   59.778   2.2877   31.062   1.8732   29.452   1.9934   43.210   5.4757   54.208   1.8387   65.348   4.1897 -11.13979 4.575408 
1 1 1    8   16   22 o  144.777   1.6929  212.309   4.0161  213.718   4.5368  207.207   8.6339  146.067   1.5530  143.488   3.0086 2.578217 3.385742 
1 1 1    8   16   23 o   28.801   4.1858   4.5781   1.9665   2.4260   2.1206   17.787   5.2537   16.039   5.4900   41.563   6.3202 -25.52411 8.371660 
1 1 1    8   16   24 o   63.565   2.2869   40.537   2.0981   40.449   2.2807   41.021   5.3517   63.520   1.7953   63.611   4.2066 -0.9111786E-01 4.573701 
1 1 1    8   16   25 o   51.411   2.7310   24.394   2.0281   23.429   2.1870   30.322   5.4201   48.302   2.2639   54.519   4.9708 -6.216927 5.462086 
1 1 1    8   16   26 f  110.110   1.7066  123.293   3.0234  124.311   3.3949  119.387   6.6478  111.385   1.5239  108.835   3.0541 2.550415 3.413174 
1 1 1    8   16   27 o   28.609   4.6932   8.7373   2.1185   8.8364   2.3214   8.2433   5.1812   29.526   3.9311   27.692   8.5236 1.833609 9.386476 
1 1 1    8   16   28 o   44.012   3.8292   23.962   2.2351   26.009   2.4749   14.907   5.2046   50.861   2.4330   37.162   7.2616 13.69974 7.658358 
1 1 1    8   16   29 o   60.444   2.4787   37.442   2.3235   37.729   2.5794   36.205   5.3502   61.294   2.1042   59.595   4.4888 1.698318 4.957489 
1 1 1    8   16   30 o   46.657   3.2612   24.050   2.2781   25.131   2.5330   19.477   5.2099   49.969   2.5346   43.346   6.0097 6.622829 6.522337 
1 1 1    8   16   31 o   86.001   1.9474   74.489   2.7635   74.435   3.1250   74.682   5.9193   86.125   1.8142   85.878   3.4463 0.2469788 3.894706 
1 1 1    8   16   32 f   43.016   3.4243   18.788   2.4087   18.646   2.7127   19.317   5.2365   42.946   3.1583   43.086   6.0769 -0.1395874 6.848594 
1 1 1    8   16   33 o   58.018   2.6543   34.318   2.4793   34.406   2.7823   33.976   5.4638   58.471   2.3792   57.565   4.7457 0.9059982 5.308688 
1 1 1    8   16   34 o   73.923   2.2442   57.236   2.7119   58.797   3.0794   51.841   5.7246   76.501   2.0127   71.345   4.0119 5.156219 4.488466 
1 1 1    8   16   35 o   75.603   2.1935   56.940   2.7045   56.315   3.0377   59.330   5.9391   74.861   2.0289   76.344   3.8897 -1.483818 4.387044 
1 1 1    8   16   36 o   51.608   3.1226   27.451   2.5591   27.566   2.8613   26.988   5.7206   52.259   2.7376   50.957   5.6132 1.302940 6.245248 
1 1 1    8   16   37 o   35.217   4.8472   15.063   2.5771   16.116   2.8680   10.650   5.8734   39.807   3.6023   30.627   9.0002 9.180779 9.694328 
1 1 1    8   16   38 o   57.367   2.9753   33.247   2.7003   32.977   3.0059   34.375   6.1463   57.168   2.6290   57.566   5.3384 -0.3989410 5.950696 
1 1 1    8   16   39 o   52.210   3.3039   27.515   2.7276   27.189   3.0340   28.888   6.2288   51.856   2.9254   52.564   5.9250 -0.7072945 6.607835 
1 1 1    8   16   40 o   43.810   3.8703   17.985   2.7670   16.668   3.0725   23.639   6.3646   40.432   3.7996   47.188   6.7438 -6.756020 7.740540 
1 1 1    8   16   41 o   25.255   5.8494   5.5078   2.8348   4.3710   3.1503   10.345   6.4986   20.462   6.6914   30.048   9.5961 -9.586016 11.69873 
1 1 1    8   16   42 o   67.771   2.8607   46.545   3.1523   46.184   3.5423   47.916   6.9101   67.615   2.6195   67.926   5.0865 -0.3115158 5.721362 
1 1 1    8   16   43 f   47.938   4.0704   23.663   3.0973   23.392   3.4536   24.776   7.0017   47.917   3.6038   47.959   7.2996 -0.4259872E-01 8.140738 
1 1 1    8   16   44 o   72.887   2.8974   54.349   3.3630   54.347   3.7592   54.356   7.5252   73.388   2.5612   72.386   5.1980 1.002373 5.794727 
1 1 1    8   16   45 o   27.409   5.9940   8.6314   3.3095   9.3084   3.6829   5.7920   7.5426   29.133   6.4893   25.685   10.080 3.447926 11.98803 
1 1 1    8   16   46 o   31.750   6.1759   10.844   3.4066   10.460   3.7726   12.544   7.9285   30.940   6.3152   32.560   10.615 -1.619455 12.35189 
1 1 1    8   16   47 f   33.642   6.1602   9.7944   3.4170   7.6626   3.7516   20.171   8.2768   26.232   7.0133   41.053   10.130 -14.82137 12.32050 
1 1 1    8   16   48 o   21.650   6.2960   2.4374   3.4824   1.7118   3.8377   5.8212   8.2875   17.328   7.0459   25.971   10.436 -8.642128 12.59206 
1 1 1    8   16   49 o   29.418   6.4027   10.049   3.7460   10.392   4.2019   8.7228   8.2692   30.439   7.0373   28.397   10.698 2.041946 12.80547 
1 1 1    8   16   50 f   67.321   3.5331   45.470   4.0191   44.062   4.5641   50.332   8.4807   65.750   3.4708   68.892   6.1551 -3.142632 7.066222 
1 1 1    8   16   51 o   56.426   4.1248   34.017   3.9624   34.459   4.5699   32.677   7.9538   57.976   3.9412   54.875   7.2472 3.101162 8.249523 
1 1 1    8   16   52 o   22.616   6.3474   3.9859   3.7815   3.5721   4.3266   5.3243   7.7820   20.180   7.6988   25.052   10.094 -4.872032 12.69484 
1 1 1    8   16   53 o   29.093   6.3931   9.5079   3.7682   9.2565   4.3470   10.268   7.5584   28.527   7.5140   29.659   10.345 -1.132147 12.78615 
1 1 1    8   16   54 f   29.159   6.2899   9.8927   3.7351   10.104   4.3092   9.2552   7.4896   29.834   7.2768   28.484   10.262 1.350000 12.57981 
1 1 1    8   16   55 o   20.781   5.7353   3.3804   3.7191   6.0818   4.3204  -4.3481   7.3078   23.557   7.8362   18.005   8.3768 5.551245 11.47068 
1 1 1    8   16   56 o   18.415   5.9120  -1.7079   4.1202  -2.5243   4.7825   0.6422   8.1143   15.096   6.9255   21.733   9.5835 -6.637065 11.82397 
1 1 1    8   16   57 o   56.450   4.5053   33.757   4.9335   30.111   6.1479   40.351   8.2678   52.737   5.8288   60.162   6.8713 -7.424667 9.010524 
1 1 1    8   16   58 o   61.618   4.2171   39.864   4.9786   36.825   6.1246   45.783   8.5481   58.834   5.2050   64.402   6.6365 -5.568451 8.434162 
1 1 1    8   16   59 o   16.308   5.4533  -5.5864   4.7802  -2.3569   5.9721 -11.3441   7.9742   16.888   7.7440   15.727   7.6802 1.161484 10.90665 
1 1 1    8   16   60 o   19.772   6.0989  -0.2986   5.0390   5.1720   6.3837  -9.3422   8.2078   22.972   9.1893   16.573   8.0215 6.399088 12.19783 
1 1 1    8   16   61 o   25.506   11.559   2.8667   12.685   2.8667   12.685  ?   ?    25.506   11.559  ?   ?       ?      ? 
1 1 1    8   17    0 o   59.912   4.8041   37.861   5.5418   45.403   7.8140   30.229   7.8608   66.168   5.9975   53.656   7.5065 0.000000 0.000000 
1 1 1    8   17    1 f   50.101   3.8121   25.682   3.7985   22.437   5.3336   29.021   5.4109   46.822   5.6955   53.379   5.0684 -6.556587 7.624156 
1 1 1    8   17    2 o   84.206   2.4277   71.387   4.0842   76.090   5.9048   67.073   5.6551   86.867   3.3988   81.544   3.4675 5.322876 4.855447 
1 1 1    8   17    3 o   55.812   3.4762   31.743   3.8469   37.224   5.5304   26.604   5.3546   60.553   4.5666   51.071   5.2423 9.482052 6.952342 
1 1 1    8   17    4 o   30.209   5.9554   9.8960   3.7300   9.8488   5.1875   9.9466   5.3671   30.136   8.3329   30.281   8.5105 -0.1456623 11.91080 
1 1 1    8   17    5 o   54.677   3.4164   30.420   3.7326   28.828   5.2581   32.037   5.2995   53.213   4.9406   56.140   4.7199 -2.927414 6.832783 
1 1 1    8   17    6 o   51.884   3.6621   27.468   3.7981   28.489   5.3760   26.449   5.3666   52.866   5.0846   50.902   5.2715 1.964077 7.324110 
1 1 1    8   17    7 o   21.605   5.9684   3.2146   3.7601   4.1959   5.2368   2.1702   5.4023   22.598   8.5137   20.612   8.3668 1.985588 11.93678 
1 1 1    8   17    8 o   20.191   5.8082   2.0209   3.6815   2.4877   5.1536   1.5344   5.2610   20.591   8.2483   19.791   8.1795 0.7993660 11.61631 
1 1 1    8   17    9 o   56.581   3.3082   32.551   3.7428   31.723   5.2398   33.413   5.3482   55.844   4.6914   57.317   4.6655 -1.473297 6.616365 
1 1 1    8   17   10 o   57.332   3.3446   33.634   3.8010   38.763   5.3815   28.528   5.3694   61.794   4.3543   52.870   5.0779 8.923759 6.689178 
1 1 1    8   17   11 o   81.342   2.5239   66.630   4.0892   58.621   5.6240   75.612   5.9562   76.144   3.6930   86.540   3.4413 -10.39615 5.047863 
1 1 1    8   17   12 o  112.156   2.1201  126.737   4.7552  127.809   6.6982  125.648   6.7518  112.641   2.9732  111.671   3.0231 0.9703445 4.240181 
1 1 1    8   17   13 o   81.594   2.4620   67.280   4.0163   68.994   5.6630   65.545   5.6971   82.654   3.4257   80.535   3.5370 2.118309 4.924020 
1 1 1    8   17   14 o   33.673   5.4582   12.359   3.6057   11.327   5.0667   13.418   5.1323   32.181   7.9161   35.165   7.5169 -2.983459 10.91648 
1 1 1    8   17   15 o   62.954   2.9992   40.284   3.7736   41.118   5.2757   39.409   5.3998   63.644   4.1447   62.264   4.3363 1.380627 5.998458 
1 1 1    8   17   16 o   48.964   3.7162   24.551   3.6361   24.117   5.0218   25.028   5.2718   48.528   5.1741   49.400   5.3358 -0.8714676 7.432482 
1 1 1    8   17   17 o   53.869   2.6546   29.639   1.8545   29.718   1.9787   29.069   5.3183   54.431   1.8177   53.308   4.9883 1.123211 5.309154 
1 1 1    8   17   18 o   90.906   1.8425   84.252   2.7415   85.078   3.0986   81.277   5.8818   92.114   1.6820   89.697   3.2787 2.416733 3.684944 
1 1 1    8   17   19 o   33.916   3.1450   11.615   2.1333   11.615   2.1333  ?   ?    33.916   3.1450  ?   ?       ?      ? 
1 1 1    8   17   20 o   47.650   3.1258   24.668   2.1291   25.401   2.3311   20.978   5.2293   50.263   2.3189   45.036   5.8056 5.226223 6.251577 
1 1 1    8   17   21 o   63.954   2.2432   41.400   1.6839   41.416   1.7712   41.247   5.4326   64.291   1.3775   63.617   4.2698 0.6742744 4.486472 
1 1 1    8   17   22 o   21.128   4.8801   1.9978   1.5831   1.2454   1.6590   9.6582   5.2934   12.733   4.7929   29.522   8.5023 -16.78862 9.760227 
1 1 1    8   17   23 o   24.091   4.6790   5.9711   1.7034   6.0367   1.8003   5.4096   5.2634   24.387   3.6910   23.795   8.5993 0.5923309 9.357960 
1 1 1    8   17   24 o   88.427   1.8616   79.096   2.3656   79.229   2.5714   78.367   6.0346   88.906   1.4461   87.947   3.4308 0.9590759 3.723126 
1 1 1    8   17   25 f   63.266   2.4255   41.824   2.1014   42.323   2.2687   38.815   5.5747   64.944   1.7467   61.589   4.5257 3.354191 4.851041 
1 1 1    8   17   26 o   27.027   4.7783   7.6938   1.9731   7.7224   2.1207   7.5093   5.3839   27.554   3.8482   26.500   8.7476 1.053993 9.556626 
1 1 1    8   17   27 o   34.149   4.5768   14.776   2.0988   15.757   2.2764   9.2165   5.4194   39.501   2.8815   28.798   8.6882 10.70296 9.153605 
1 1 1    8   17   28 o   45.536   3.4984   23.387   2.2036   24.317   2.4052   18.529   5.4985   49.130   2.4478   41.943   6.5547 7.186558 6.996849 
1 1 1    8   17   29 o   17.029   5.0337   1.1061   2.2224   0.9282   2.4303   2.0149   5.4923   13.840   5.6143   20.217   8.3566 -6.376618 10.06738 
1 1 1    8   17   30 f   29.546   4.8407   10.400   2.2743   11.007   2.4901   7.3502   5.5850   32.867   3.7882   26.224   8.9095 6.642937 9.681394 
1 1 1    8   17   31 o   17.245   5.1119   1.2372   2.3408   1.2074   2.5649   1.3860   5.7264   14.540   5.8213   19.949   8.4046 -5.408444 10.22372 
1 1 1    8   17   32 o   43.016   3.7667   18.709   2.4229   18.469   2.6532   19.916   5.9466   42.709   3.1061   43.322   6.8632 -0.6133728 7.533352 
1 1 1    8   17   33 o   32.398   4.8673   10.444   2.4095   9.9631   2.6346   12.904   5.9569   31.193   4.2231   33.603   8.7708 -2.410112 9.734550 
1 1 1    8   17   34 o   36.911   4.3759   12.601   2.5066   11.431   2.7575   18.165   6.0147   33.408   4.1269   40.414   7.7176 -7.005947 8.751782 
1 1 1    8   17   35 o   76.256   2.3856   59.618   2.7927   59.906   3.0899   58.336   6.5257   77.170   2.0020   75.341   4.3308 1.829430 4.771147 
1 1 1    8   17   36 o   21.668   4.8657   5.5284   2.6182   7.4177   2.8755  -3.6334   6.3322   26.155   5.6572   17.182   7.9181 8.972322 9.731403 
1 1 1    8   17   37 o   57.422   3.3974   37.117   2.7992   38.718   3.0820   29.574   6.6889   61.951   2.4875   52.892   6.3231 9.058380 6.794818 
1 1 1    8   17   38 o   19.316   5.1945   3.3126   2.6780   4.6540   2.9116  -4.0553   6.8238   20.874   6.3824   17.758   8.1973 3.115694 10.38897 
1 1 1    8   17   39 o   60.963   3.3477   38.346   2.9456   38.353   3.2079   38.305   7.4386   61.636   2.6023   60.291   6.1689 1.344917 6.695350 
1 1 1    8   17   40 o   44.719   4.9019   22.541   2.9598   22.935   3.2207   20.399   7.5071   47.486   3.3913   41.952   9.1986 5.533859 9.803789 
1 1 1    8   17   41 o   38.395   5.2387   13.360   3.0617   11.841   3.3351   21.500   7.7203   33.787   4.9356   43.003   9.2421 -9.215858 10.47742 
1 1 1    8   17   42 o   49.581   4.3347   23.526   3.2327   22.297   3.5181   30.191   8.1933   46.697   3.7670   52.466   7.8082 -5.768932 8.669376 
1 1 1    8   17   43 o   39.314   5.6140   14.466   3.3272   12.988   3.6165   22.616   8.4905   35.261   5.1281   43.367   9.9885 -8.105888 11.22796 
1 1 1    8   17   44 o   29.833   5.9305   11.109   3.4274   12.249   3.7285   4.8922   8.7054   34.158   5.4577   25.508   10.531 8.650434 11.86097 
1 1 1    8   17   45 o   95.327   2.7368   92.345   4.0094   91.966   4.4292   94.066   9.4359   95.494   2.3191   95.159   4.9579 0.3350906 5.473511 
1 1 1    8   17   46 o   84.346   3.0647   75.716   3.9902   77.225   4.4437   69.437   9.0665   87.415   2.5417   81.278   5.5775 6.137108 6.129313 
1 1 1    8   17   47 o   28.499   6.5193   9.0338   3.7162   9.0131   4.1394   9.1196   8.4363   28.221   7.2860   28.776   10.813 -0.5550842 13.03856 
1 1 1    8   17   48 f   48.053   5.4290   29.515   3.7113   32.028   4.1600   19.714   8.2156   55.924   3.7193   40.181   10.201 15.74260 10.85802 
1 1 1    8   17   49 o   30.177   6.4483   8.4808   3.6145   6.4622   4.0529   16.327   7.9900   24.072   7.5648   36.282   10.445 -12.20984 12.89652 
1 1 1    8   17   50 o   27.565   6.3262   5.9883   3.6300   3.1485   4.1225   15.790   7.6587   19.363   7.4818   35.767   10.203 -16.40413 12.65242 
1 1 1    8   17   51 o   30.231   6.3609   10.871   3.9297   11.269   4.5954   9.7871   7.5804   31.454   7.4169   29.009   10.336 2.445368 12.72186 
1 1 1    8   17   52 o   23.920   6.9695   4.7536   5.0374   4.4349   6.0065   5.5092   9.2487   22.341   8.9228   25.499   10.709 -3.157774 13.93910 
1 1 1    8   17   53 o   35.605   6.9050   16.995   5.0147   18.478   5.9717   13.446   9.2354   39.662   7.8064   31.547   11.392 8.114288 13.81002 
1 1 1    8   17   54 o   24.602   6.7947   1.6078   4.8009  -3.4286   5.6290   15.048   9.1954   15.786   7.3471   33.419   11.432 -17.63345 13.58944 
1 1 1    8   17   55 o   26.359   6.6844   8.5340   4.8714   11.479   5.7567   1.1070   9.1420   30.407   8.9023   22.311   9.9736 8.095520 13.36874 
1 1 1    8   17   56 o   22.868   6.8566   3.3679   4.9550   1.8511   5.8497   7.2202   9.3221   19.561   8.3770   26.175   10.857 -6.613348 13.71325 
1 1 1    8   17   57 o   55.677   11.294   41.519   12.138   41.519   12.138  ?   ?    55.677   11.294  ?   ?       ?      ? 
1 1 1    8   18    0 o   44.031   6.7831   22.762   5.2029   20.006   7.4671   25.364   7.2535   40.176   10.777   47.886   8.2403 0.000000 0.000000 
1 1 1    8   18    1 o   50.550   3.7068   26.346   3.7444   25.197   5.3083   27.483   5.2825   49.416   5.3710   51.685   5.1103 -2.268444 7.413676 
1 1 1    8   18    2 o  102.314   2.1838  105.788   4.4685  106.501   6.3133  105.072   6.3256  102.665   3.0747  101.964   3.1019 0.7007904 4.367562 
1 1 1    8   18    3 o  116.361   2.1175  136.574   4.9233  145.085   7.0898  128.646   6.8422  119.873   2.9572  112.850   3.0315 7.022720 4.234995 
1 1 1    8   18    4 o   61.341   4.4391   0.0000   0.0000  ?   ?    38.450   5.4460  ?   ?    61.341   4.4391      ?      ? 
1 1 1    8   18    5 o   29.742   5.9400   9.8310   3.6884   10.122   5.2480   9.5475   5.1850   30.154   8.3965   29.330   8.4043 0.8235188 11.87995 
1 1 1    8   18    6 o   21.899   5.9542   3.8734   3.6769   4.1252   5.1599   3.6136   5.2408   22.147   8.4197   21.652   8.4214 0.4945545 11.90850 
1 1 1    8   18    7 o   68.814   2.8434   48.126   3.9097   45.533   5.4074   50.968   5.6594   66.868   4.0433   70.760   3.9990 -3.892128 5.686888 
1 1 1    8   18    8 o   26.238   6.1021   7.3395   3.7087   7.7455   5.1448   6.9002   5.3512   26.760   8.5375   25.715   8.7210 1.045271 12.20429 
1 1 1    8   18    9 o   45.815   4.0953   21.795   3.7497   22.027   5.2210   21.549   5.3886   46.103   5.6622   45.527   5.9181 0.5764198 8.190505 
1 1 1    8   18   10 o   31.828   5.8162   11.321   3.7380   12.166   5.2374   10.444   5.3366   33.078   7.9940   30.578   8.4503 2.499262 11.63238 
1 1 1    8   18   11 o   58.839   3.2764   35.432   3.8532   34.277   5.3361   36.689   5.5700   57.845   4.6124   59.833   4.6547 -1.987415 6.552866 
1 1 1    8   18   12 o   50.618   3.7258   26.393   3.7679   25.296   5.1866   27.619   5.4829   49.515   5.2374   51.720   5.3006 -2.204498 7.451595 
1 1 1    8   18   13 o  107.355   2.1809  116.668   4.6768  121.774   6.5647  111.406   6.6645  109.778   2.9900  104.931   3.1757 4.847099 4.361747 
1 1 1    8   18   14 o   60.539   4.6073   0.0000   0.0000  ?   ?    37.574   5.5784  ?   ?    60.539   4.6073      ?      ? 
1 1 1    8   18   15 o   65.341   2.9433   43.812   3.8230   46.282   5.2289   40.976   5.6037   67.419   3.8779   63.264   4.4288 4.154884 5.886637 
1 1 1    8   18   16 o   30.889   5.6606   10.815   3.6142   13.633   4.9711   7.6553   5.2640   35.208   7.3044   26.571   8.6497 8.636848 11.32128 
1 1 1    8   18   17 o   58.228   3.2235   34.816   3.7482   35.028   5.1698   34.580   5.4422   58.460   4.4217   57.996   4.6918 0.4637718 6.447058 
1 1 1    8   18   18 o   81.697   2.4658   67.930   4.0209   71.512   5.6249   64.187   5.7501   83.953   3.3500   79.441   3.6191 4.511848 4.931554 
1 1 1    8   18   19 o   46.753   4.0536   23.180   3.7154   27.150   5.1288   18.796   5.3896   51.268   5.0020   42.238   6.3801 9.030903 8.107125 
1 1 1    8   18   20 o   48.545   5.7209   0.0000   0.0000  ?   ?    24.578   5.5544  ?   ?    48.545   5.7209      ?      ? 
1 1 1    8   18   21 o  100.046   1.8730  103.016   3.0849  104.623   3.5004   97.427   6.5282  102.090   1.7144   98.001   3.3307 4.089294 3.745973 
1 1 1    8   18   22 o   64.018   2.5508   42.845   2.4136   43.451   2.6508   39.909   5.8384   65.744   2.0160   62.292   4.6863 3.451580 5.101502 
1 1 1    8   18   23 o   30.150   4.8876   10.946   2.3353   11.629   2.5587   7.5390   5.7141   33.784   3.7869   26.517   9.0119 7.267065 9.775213 
1 1 1    8   18   24 o   28.138   5.1222   5.9877   2.3873   4.2280   2.6120   14.917   5.8837   19.939   6.0349   36.336   8.2782 -16.39681 10.24447 
1 1 1    8   18   25 o   75.700   2.2777   59.452   2.2153   59.868   2.3631   56.428   6.3637   77.246   1.5296   74.154   4.2909 3.092606 4.555328 
1 1 1    8   18   26 o   31.802   4.8537   11.289   1.9663   11.394   2.0792   10.403   6.0479   33.519   3.1015   30.085   9.1986 3.433971 9.707359 
1 1 1    8   18   27 o   53.702   3.0595   27.086   2.4488   25.898   2.6596   33.696   6.2753   50.631   2.6265   56.773   5.5267 -6.141323 6.119016 
1 1 1    8   18   28 o   57.167   3.0249   33.510   2.2645   33.496   2.4196   33.608   6.4290   57.689   2.0971   56.646   5.6747 1.043385 6.049809 
1 1 1    8   18   29 o   38.411   4.4878   14.918   2.2335   14.603   2.3859   17.147   6.3513   37.948   3.1437   38.874   8.4070 -0.9267426 8.975560 
1 1 1    8   18   30 o   74.672   2.4529   52.387   2.5185   50.865   2.6949   62.888   7.0777   71.143   1.8940   78.201   4.5254 -7.057503 4.905725 
1 1 1    8   18   31 o   51.955   3.3392   24.094   2.4082   22.787   2.5704   33.479   6.8889   47.494   2.7060   56.415   6.1056 -8.920616 6.678377 
1 1 1    8   18   32 o   13.834   4.6202  -1.7623   2.4201  -0.7615   2.5776  -9.2055   7.0295   12.026   5.3393   15.642   7.5416 -3.616334 9.240337 
1 1 1    8   18   33 o   28.638   5.5718   8.8344   2.5397   8.9058   2.7069   8.3092   7.3382   29.378   4.6071   27.898   10.147 1.480146 11.14363 
1 1 1    8   18   34 o   67.051   3.2131   47.685   2.8562   48.165   3.0672   44.553   7.8361   69.141   2.2181   64.962   6.0313 4.179146 6.426235 
1 1 1    8   18   35 o   39.552   5.5259   22.146   2.9971   24.110   3.2442   10.705   7.8297   48.677   3.3324   30.427   10.537 18.24961 11.05172 
1 1 1    8   18   36 o   86.480   2.6051   76.816   3.2789   76.980   3.5777   75.955   8.1964   87.433   2.0459   85.526   4.7918 1.906769 5.210264 
1 1 1    8   18   37 o   27.564   5.6395   9.3104   2.9883   10.173   3.2690   4.9247   7.3714   30.696   5.5263   24.432   9.8323 6.264221 11.27894 
1 1 1    8   18   38 o   43.981   6.4867   20.729   3.5553   20.302   3.7516   24.490   11.137   44.420   4.2228   43.541   12.267 0.8797340 12.97332 
1 1 1    8   18   39 o   24.324   6.8476   4.8212   3.6514   4.8946   3.8705   4.2273   11.010   21.710   7.4169   26.938   11.513 -5.227879 13.69526 
1 1 1    8   18   40 o   61.040   4.9502   39.119   3.8664   38.769   4.1168   41.739   11.257   61.695   3.3364   60.384   9.3214 1.310764 9.900477 
1 1 1    8   18   41 o   41.615   6.6394   21.699   4.0036   22.316   4.3050   17.750   10.890   46.378   4.6413   36.851   12.441 9.527000 13.27872 
1 1 1    8   18   42 o   38.738   5.4600   18.191   3.3498   19.229   3.7716   14.312   7.2900   43.139   4.3714   34.336   10.007 8.803391 10.91997 
1 1 1    8   18   43 o   69.931   3.1628   52.855   3.5593   54.585   4.0321   46.749   7.5752   73.389   2.7471   66.474   5.6979 6.915009 6.325539 
1 1 1    8   18   44 o   36.070   5.5594   11.801   3.4131   8.8978   3.8444   22.605   7.4162   28.104   6.8846   44.036   8.7311 -15.93178 11.11887 
1 1 1    8   18   45 o   68.204   3.2302   49.034   3.8081   49.860   4.4232   46.669   7.4859   69.980   3.1603   66.428   5.6346 3.552299 6.460355 
1 1 1    8   18   46 f   25.037   6.7907   6.5283   4.6837   8.1590   5.3338   1.0356   9.7892   26.574   8.7068   23.501   10.423 3.073092 13.58138 
1 1 1    8   18   47 o   78.291   3.6738   62.462   4.9054   59.936   5.5889   70.934   10.236   76.194   3.6676   80.388   6.3669 -4.194099 7.347661 
1 1 1    8   18   48 o   68.413   4.0763   49.048   4.7044   47.744   5.3557   53.450   9.8426   67.832   3.9478   68.993   7.1330 -1.160934 8.152615 
1 1 1    8   18   49 o   60.816   4.6386   41.577   4.6431   42.487   5.3089   38.616   9.5757   63.919   4.1529   57.714   8.2958 6.204655 9.277222 
1 1 1    8   18   50 o   26.353   6.4146   8.8193   4.5105   11.616   5.1855   0.1281   9.1420   30.946   8.2325   21.761   9.8396 9.184805 12.82930 
1 1 1    8   18   51 o   39.878   6.4779   19.338   4.5327   18.988   5.1918   20.459   9.2954   41.503   6.2548   38.253   11.346 3.250118 12.95587 
1 1 1    8   18   52 o   32.078   11.020   13.987   8.5481   13.987   8.5481  ?   ?    32.078   11.020  ?   ?       ?      ? 
1 1 1    8   19    0 o   37.288   7.2169   19.945   5.6198   7.4003   8.5547   29.468   7.4537   21.819   12.525   52.756   7.1729 0.000000 0.000000 
1 1 1    8   19    1 o   29.123   5.6828   8.9899   3.9399   15.919   5.5865   2.1333   5.5572   37.875   7.6427   20.371   8.4122 17.50423 11.36554 
1 1 1    8   19    2 o   75.830   2.8009   58.716   4.2476   58.037   5.9632   59.415   6.0518   75.387   3.9550   76.272   3.9672 -0.8848877 5.601860 
1 1 1    8   19    3 o   39.715   5.1794   17.347   3.9597   17.261   5.5333   17.438   5.6690   39.645   7.2480   39.786   7.4008 -0.1405602 10.35885 
1 1 1    8   19    4 o   33.574   5.8486   12.792   3.9377   15.160   5.5848   10.451   5.5527   36.832   7.8180   30.316   8.7006 6.515245 11.69714 
1 1 1    8   19    5 o   84.428   2.5691   72.561   4.3375   74.387   6.1829   70.792   6.0865   85.481   3.6165   83.376   3.6500 2.104980 5.138285 
1 1 1    8   19    6 f   81.367   2.6408   67.524   4.2944   64.655   6.0773   70.385   6.0689   79.605   3.8172   83.128   3.6503 -3.523048 5.281639 
1 1 1    8   19    7 o   45.922   4.5887   22.827   3.9868   16.797   5.5862   29.088   5.6917   38.977   7.4328   52.866   5.3831 -13.88890 9.177403 
1 1 1    8   19    8 o   25.379   6.2536   6.7146   3.9408   8.2893   5.5432   5.1054   5.6036   27.321   8.8761   23.438   8.8115 3.882034 12.50710 
1 1 1    8   19    9 o   16.176   5.2345  -3.1397   3.8700  -1.2997   5.4598  -4.9976   5.4864   17.316   7.7250   15.037   7.0656 2.279540 10.46897 
1 1 1    8   19   10 o   22.036   6.0022   3.8450   3.8478   6.1170   5.4138   1.5257   5.4699   24.456   8.7329   19.615   8.2367 4.841330 12.00441 
1 1 1    8   19   11 o   27.434   6.1603   8.2126   3.9196   5.3671   5.4563   11.247   5.6344   23.577   8.7281   31.291   8.6958 -7.714428 12.32055 
1 1 1    8   19   12 o   62.180   3.2904   39.800   4.0830   36.308   5.6322   43.668   5.9276   59.272   4.7512   65.089   4.5535 -5.816689 6.580870 
1 1 1    8   19   13 o   91.027   2.4676   84.241   4.4883   81.642   6.1877   87.126   6.5202   89.564   3.4543   92.490   3.5248 -2.926163 4.935231 
1 1 1    8   19   14 o   81.588   2.6796   68.076   4.3661   70.962   6.1108   65.067   6.2405   83.412   3.6630   79.763   3.9119 3.648956 5.359124 
1 1 1    8   19   15 o   88.925   2.5072   80.439   4.4543   78.480   6.1342   82.624   6.4787   87.805   3.4931   90.045   3.5975 -2.240456 5.014319 
1 1 1    8   19   16 o   51.222   3.9373   27.452   4.0234   28.099   5.5435   26.731   5.8486   51.951   5.3354   50.493   5.7915 1.457867 7.874526 
1 1 1    8   19   17 o   37.654   5.3891   15.528   3.9850   10.923   5.4330   20.890   5.8628   30.953   8.5141   44.354   6.6090 -13.40065 10.77821 
1 1 1    8   19   18 o   44.906   4.5207   21.182   4.0460   19.030   5.5003   23.719   5.9727   42.400   6.4862   47.412   6.2988 -5.011845 9.041316 
1 1 1    8   19   19 o   47.239   4.4055   23.848   4.0916   27.230   5.6156   20.022   5.9736   51.129   5.4916   43.348   6.8903 7.781429 8.811036 
1 1 1    8   19   20 o   34.091   5.9413   13.033   4.0936   9.3973   5.5666   17.314   6.0411   28.835   8.8267   39.346   7.9551 -10.51070 11.88253 
1 1 1    8   19   21 o   85.467   2.7344   74.975   4.6491   81.286   6.4593   68.192   6.6966   89.330   3.6155   81.604   4.1031 7.725357 5.468719 
1 1 1    8   19   22 o   35.266   6.0973   14.262   4.2530   14.153   5.7364   14.395   6.3379   35.270   8.2673   35.263   8.9644 0.7751465E-02 12.19461 
1 1 1    8   19   23 o   46.528   4.6977   22.935   4.3567   21.156   5.8792   25.102   6.4885   44.560   6.5969   48.496   6.6897 -3.935974 9.395306 
1 1 1    8   19   24 o   95.713   2.0949   90.552   3.0150   89.393   3.3021   96.363   7.3926   94.328   1.7503   97.098   3.8068 -2.769943 4.189900 
1 1 1    8   19   25 o   43.548   3.7312   16.046   2.2767   14.749   2.4249   25.691   6.6135   38.107   3.1817   48.988   6.7501 -10.88053 7.462361 
1 1 1    8   19   26 o   30.737   4.7379   4.8945   2.4405   2.1606   2.6245   22.371   6.6356   16.071   6.0325   45.404   7.3074 -29.33261 9.475736 
1 1 1    8   19   27 o   80.441   2.4642   64.481   2.9952   63.681   3.2861   68.408   7.2809   79.518   2.0662   81.364   4.4743 -1.845474 4.928355 
1 1 1    8   19   28 o   60.292   3.1582   34.546   2.6227   33.450   2.8078   42.048   7.3457   57.544   2.4397   63.040   5.8263 -5.495739 6.316437 
1 1 1    8   19   29 o  114.498   2.3172  133.483   4.4286  133.514   5.0350  133.374   9.3079  115.088   2.1875  113.907   4.0857 1.180969 4.634468 
1 1 1    8   19   30 o   98.979   2.7432  101.089   4.4041  101.664   4.9617   98.954   9.5624  100.339   2.4725   97.620   4.8978 2.719315 5.486458 
1 1 1    8   19   31 o   63.981   3.9639   38.745   4.1143   35.994   4.5625   50.719   9.5189   59.306   3.8466   68.657   6.9322 -9.351563 7.927872 
1 1 1    8   19   32 o   27.154   5.4383   9.7615   2.9733   11.180   3.1429  -2.3281   9.1743   32.824   4.7876   21.484   9.7662 11.33960 10.87658 
1 1 1    8   19   33 o   47.844   5.4995   26.286   3.4214   26.602   3.6913   24.360   9.1144   51.004   3.6187   44.685   10.387 6.318108 10.99895 
1 1 1    8   19   34 o   61.347   4.0004   40.076   4.1050   40.408   4.6923   38.995   8.4741   62.808   3.7354   59.886   7.0752 2.921467 8.000715 
1 1 1    8   19   35 o   52.484   4.4221   30.686   3.7110   31.716   4.2051   27.059   7.8904   55.628   3.7797   49.340   7.9960 6.288410 8.844295 
1 1 1    8   19   36 o   18.993   5.8923  -0.1320   3.7307  -1.0357   4.2962   2.6386   7.5225   15.364   6.8534   22.622   9.5867 -7.257676 11.78451 
1 1 1    8   19   37 o   16.575   5.4202  -2.3011   3.7747  -1.3767   4.3543  -5.0965   7.5719   15.177   6.8304   17.973   8.4178 -2.796235 10.84037 
1 1 1    8   19   38 o   20.577   6.0750   2.4885   3.6246   2.5582   4.1021   2.2401   7.7409   18.632   7.3949   22.522   9.6405 -3.890686 12.15010 
1 1 1    8   19   39 o   40.425   7.0513   20.105   4.8688   20.441   5.3942   18.624   11.311   43.680   6.1746   37.169   12.679 6.511471 14.10262 
1 1 1    8   19   40 o   24.350   6.8704   5.8137   4.8945   7.5640   5.4748  -1.1544   10.924   25.613   8.8170   23.087   10.539 2.525898 13.74083 
1 1 1    8   19   41 o   21.608   6.6583   2.4362   4.9556   3.3340   5.6612  -0.5066   10.250   20.774   8.5206   22.442   10.234 -1.667721 13.31666 
1 1 1    8   19   42 f   32.913   7.4059   11.339   4.9348   7.9189   5.6636   22.121   10.056   25.915   8.9632   39.911   11.792 -13.99576 14.81183 
1 1 1    8   19   43 o   48.521   6.1779   28.587   4.9420   29.300   5.7081   26.452   9.8760   52.349   5.4520   44.693   11.088 7.655693 12.35579 
1 1 1    8   19   44 o   30.161   7.2845   10.601   4.7109   9.1321   5.4062   15.234   9.6024   27.339   8.7547   32.983   11.645 -5.644695 14.56896 
1 1 1    8   19   45 o   37.097   6.6777   17.852   4.6885   18.477   5.3940   15.922   9.4823   40.708   6.6253   33.486   11.596 7.222012 13.35541 
1 1 1    8   19   46 o   29.633   7.2391   11.763   5.3656   13.662   6.3611   7.0800   9.9894   32.838   9.2769   26.427   11.116 6.410524 14.47824 
1 1 1    8   20    0 o   17.672   8.0981  -1.4452   6.1510   8.4880   10.890  -6.0984   7.4537   23.279   13.793   12.065   8.4895 0.000000 0.000000 
1 1 1    8   20    1 o   38.577   5.8593   16.944   4.3900   16.970   6.1869   16.918   6.2302   38.625   8.2507   38.528   8.3216 0.9663391E-01 11.71852 
1 1 1    8   20    2 o   48.631   4.6243   25.200   4.4973   25.699   6.3855   24.708   6.3350   49.128   6.4989   48.135   6.5804 0.9930115 9.248661 
1 1 1    8   20    3 o   58.181   3.9408   35.477   4.5838   36.321   6.4548   34.618   6.5104   58.925   5.4772   57.437   5.6674 1.487606 7.881561 
1 1 1    8   20    4 o   65.718   3.5798   44.893   4.7046   44.893   6.6058   44.893   6.7019   65.737   5.0245   65.700   5.1004 0.3735352E-01 7.159546 
1 1 1    8   20    5 o   68.331   3.4601   48.404   4.7271   46.705   6.6314   50.160   6.7400   67.087   4.9424   69.575   4.8437 -2.487457 6.920180 
1 1 1    8   20    6 o   51.113   4.4679   27.776   4.5598   29.291   6.4154   26.230   6.4821   52.626   6.0952   49.600   6.5343 3.026520 8.935857 
1 1 1    8   20    7 o   24.344   6.5238   5.3224   4.4836   2.7098   6.3068   7.9919   6.3751   21.633   8.9491   27.054   9.4949 -5.421135 13.04760 
1 1 1    8   20    8 o   59.807   3.8970   37.545   4.6264   32.095   6.4716   43.242   6.6162   55.179   5.8642   64.436   5.1340 -9.257046 7.793997 
1 1 1    8   20    9 o   25.353   6.5086   5.9644   4.5172   1.8440   6.2905   10.351   6.4907   20.841   8.7961   29.866   9.5956 -9.024441 13.01714 
1 1 1    8   20   10 o   57.351   4.0556   34.692   4.6434   35.896   6.4583   33.404   6.6808   58.489   5.5210   56.214   5.9424 2.275162 8.111290 
1 1 1    8   20   11 o   32.117   6.5616   12.196   4.4663   13.188   6.1442   11.084   6.5037   33.535   8.9794   30.698   9.5701 2.837242 13.12314 
1 1 1    8   20   12 o   22.925   6.3638   4.0869   4.4301   6.9562   6.1232   0.9353   6.4174   25.643   9.2744   20.206   8.7164 5.437140 12.72753 
1 1 1    8   20   13 o   49.836   4.5340   26.572   4.5111   26.590   6.2050   26.553   6.5699   49.954   6.2108   49.717   6.6072 0.2360878 9.068024 
1 1 1    8   20   14 o   41.582   5.5443   19.269   4.4996   16.228   6.1648   22.736   6.5825   37.467   8.4310   45.697   7.2023 -8.230907 11.08854 
1 1 1    8   20   15 o   52.111   4.4123   29.069   4.5754   30.881   6.3159   27.067   6.6371   54.025   5.8454   50.197   6.6111 3.828629 8.824679 
1 1 1    8   20   16 o   27.247   6.4601   7.9130   4.4930   12.454   6.2396   3.0225   6.4750   32.499   9.1900   21.996   9.0816 10.50218 12.92020 
1 1 1    8   20   17 o   22.451   6.4130   3.5638   4.4791   2.1409   6.2388   5.0774   6.4346   21.005   8.8075   23.897   9.3239 -2.891840 12.82600 
1 1 1    8   20   18 o   35.462   5.8585   14.398   4.4562   6.9612   6.2849   21.916   6.3194   25.831   9.3907   45.092   7.0072 -19.26148 11.71692 
1 1 1    8   20   19 o   28.609   6.2478   8.6085   4.4642   2.1246   6.2987   15.153   6.3280   21.098   8.8481   36.119   8.8233 -15.02120 12.49562 
1 1 1    8   20   20 o   16.833   5.5155  -4.2585   4.4544  -1.7132   6.2974  -6.8073   6.3016   18.219   8.2060   15.447   7.3719 2.772094 11.03104 
1 1 1    8   20   21 o   17.730   5.7035  -2.4304   4.4471  -2.0387   6.3039  -2.8185   6.2746   17.987   8.1499   17.473   7.9811 0.5136509 11.40696 
1 1 1    8   20   22 o   21.900   6.3484   2.8087   4.5442   5.4614   6.4470   0.1896   6.4062   24.188   9.3543   19.612   8.5851 4.576307 12.69673 
1 1 1    8   20   23 o   44.855   5.3776   22.539   4.6564   26.173   6.5659   18.862   6.6046   49.290   6.6605   40.420   8.4446 8.869839 10.75518 
1 1 1    8   20   24 o   48.067   4.9217   25.110   4.7164   26.078   6.5153   24.044   6.8363   49.222   6.6182   46.912   7.2863 2.310242 9.843341 
1 1 1    8   20   25 o   50.662   4.6692   27.672   4.7129   28.437   6.4576   26.800   6.8938   51.595   6.2580   49.730   6.9313 1.865135 9.338417 
1 1 1    8   20   26 o   54.249   4.4259   31.615   4.7650   33.017   6.4598   29.942   7.0571   55.830   5.7852   52.667   6.6997 3.163025 8.851840 
1 1 1    8   20   27 o   32.863   6.6902   12.981   4.6221   13.077   6.2314   12.864   6.8916   33.129   9.1209   32.596   9.7901 0.5324440 13.38047 
1 1 1    8   20   28 o   59.827   4.0268   37.768   4.8047   35.822   6.5045   40.105   7.1279   58.200   5.5880   61.453   5.7995 -3.252899 8.053577 
1 1 1    8   20   29 o   43.085   5.7807   21.801   4.7712   27.219   6.5217   15.563   6.9983   50.281   6.4853   35.890   9.5711 14.39130 11.56140 
1 1 1    8   20   30 o   52.935   6.4803   35.554   5.7253   39.594   6.8073   25.791   10.583   61.218   5.5600   44.653   11.707 16.56503 12.96051 
1 1 1    8   20   31 o   72.747   5.4423   58.855   7.9002   63.160   11.658   55.199   10.743   75.135   7.7578   70.358   7.6348 4.777008 10.88458 
1 1 1    8   20   32 o   49.242   6.3060   31.332   4.0844   32.439   4.4250   24.964   10.617   55.969   3.9530   42.515   11.976 13.45463 12.61195 
1 1 1    8   20   33 o   20.604   6.5383   1.0144   4.5084   1.1630   4.9656   0.3172   10.757   17.985   7.7105   23.223   10.562 -5.238382 13.07661 
1 1 1    8   20   34 o   38.811   7.3662   19.523   5.2741   19.477   5.9699   19.685   11.257   40.983   7.5677   36.639   12.640 4.343914 14.73243 
1 1 1    8   20   35 o   56.094   7.6741   40.637   8.3501   53.984   12.025   28.207   11.604   67.573   8.8976   44.615   12.506 22.95799 15.34814 
1 1 1    8   20   36 o   27.338   8.1775   5.4540   8.2621   14.567   11.671  -3.7008   11.698   32.331   12.569   22.345   10.465 9.986216 16.35508 
1 1 1    8   20   37 o   23.940   7.7173   0.8652   8.1743   1.9332   11.858  -0.1020   11.284   24.581   11.155   23.298   10.667 1.282869 15.43458 
1 1 1    8   20   38 o   28.445   8.4756   8.9247   8.3053   13.886   12.252   4.7058   11.297   31.314   12.645   25.576   11.289 5.738373 16.95124 
1 1 1    8   20   39 o   53.361   8.3316   40.214   8.8514   31.823   13.246   46.984   11.898   45.167   13.574   61.555   9.6645 -16.38832 16.66312 
1 1 1    8   21    0 o   16.717   8.0552  -3.0837   7.7265   0.8181   11.905  -5.9236   10.156   18.791   12.479   14.643   10.190 0.000000 0.000000 
1 1 1    8   21    1 o   19.928   6.3648  -1.7735   5.4215  -2.4851   7.8574  -1.1268   7.4901   19.768   9.0001   20.087   9.0023 -0.3190746 12.72955 
1 1 1    8   21    2 o   21.710   6.6664   0.9092   5.4588  -1.9347   8.0535   3.3263   7.4248   20.303   9.2048   23.117   9.6454 -2.814695 13.33273 
1 1 1    8   21    3 o   31.381   7.4067   11.887   5.5265   9.6910   8.2244   13.694   7.4624   29.238   10.731   33.524   10.211 -4.285885 14.81333 
1 1 1    8   21    4 o   65.627   4.3815   46.211   5.7120   42.034   8.2748   50.013   7.8945   62.485   6.6214   68.769   5.7398 -6.283924 8.762910 
1 1 1    8   21    5 o   28.722   7.3712   9.0503   5.5713   12.244   8.0159   6.0663   7.7488   31.794   10.674   25.651   10.169 6.142641 14.74245 
1 1 1    8   21    6 o   70.128   4.1652   52.173   5.8411   53.403   8.3031   50.968   8.2187   70.975   5.8493   69.282   5.9314 1.692673 8.330409 
1 1 1    8   21    7 o   64.721   6.3771   0.0000   0.0000  ?   ?    44.898   8.2546  ?   ?    64.721   6.3771      ?      ? 
1 1 1    8   21    8 o  101.357   4.4507  106.354   9.0222  106.354   9.0222  ?   ?   101.357   4.4507  ?   ?       ?      ? 
1 1 1    8   21    9 o   75.540   3.8908   60.176   5.8747   59.787   8.4356   60.542   8.1863   75.229   5.6066   75.852   5.3963 -0.6231155 7.781649 
1 1 1    8   21   10 o   37.296   10.151   0.0000   0.0000  ?   ?    17.099   7.7733  ?   ?    37.296   10.151      ?      ? 
1 1 1    8   21   11 o   31.124   10.562   0.0000   0.0000  ?   ?    11.736   7.8492  ?   ?    31.124   10.562      ?      ? 
1 1 1    8   21   12 o   64.787   4.4201   44.981   5.7264   46.020   8.1598   43.974   8.0384   65.541   6.2249   64.032   6.2769 1.509346 8.840161 
1 1 1    8   21   13 o   28.795   7.3877   9.3988   5.5591   11.705   7.9114   7.1493   7.8132   31.069   10.604   26.522   10.289 4.547400 14.77546 
1 1 1    8   21   14 o   52.276   5.6206   30.912   5.6313   24.805   7.9199   37.157   8.0086   46.054   8.9167   58.498   6.8453 -12.44351 11.24122 
1 1 1    8   21   15 o   34.865   7.1893   14.810   5.5160   10.261   7.6828   19.648   7.9243   29.551   10.418   40.179   9.9101 -10.62811 14.37865 
1 1 1    8   21   16 o   24.424   7.0330   4.6604   5.4148   3.0695   7.4313   6.4611   7.9063   22.841   9.5963   26.008   10.284 -3.167463 14.06597 
1 1 1    8   21   17 o   24.212   7.5403   0.2596   7.3836  -6.0611   10.537   6.3580   10.350   21.038   9.8670   27.386   11.405 -6.348040 15.08068 
1 1 1    8   21   18 o   36.420   8.5220   17.567   7.3933   21.440   10.290   13.433   10.630   40.201   11.940   32.639   12.163 7.561245 17.04405 
1 1 1    8   21   19 o   47.608   7.3119   30.059   7.5592   46.918   10.483   11.798   10.910   64.203   8.1642   31.013   12.133 33.18942 14.62378 
1 1 1    8   21   20 o   68.488   5.6393   53.626   7.7085   52.870   10.550   54.491   11.291   68.231   7.7310   68.745   8.2120 -0.5137329 11.27855 
1 1 1    8   21   21 o   32.570   8.4553   14.200   7.3970   9.3755   10.063   19.872   10.910   28.265   11.441   36.875   12.453 -8.610601 16.91055 
1 1 1    8   21   22 o   21.986   7.1423  -2.4203   7.2335  -7.4470   9.8293   3.5180   10.683   19.171   9.1629   24.801   10.959 -5.630295 14.28456 
1 1 1    8   21   23 o   23.129   7.3254   0.1494   7.2624   5.6020   10.029  -5.8609   10.530   25.746   10.995   20.513   9.6824 5.232866 14.65082 
1 1 1    8   21   24 o   38.333   8.3233   20.381   7.3324   26.799   10.336   13.880   10.403   44.558   11.518   32.108   12.019 12.45002 16.64669 
1 1 1    8   21   25 o   40.727   8.2839   23.032   7.4786   30.209   10.530   15.728   10.623   47.810   11.197   33.643   12.211 14.16773 16.56784 
1 1 1    8   21   26 o   44.837   8.4083   27.890   7.6722   25.998   10.697   29.895   11.010   43.069   11.986   46.606   11.796 -3.537003 16.81666 
1 1 1    8   21   27 o   40.578   8.6212   23.890   7.7203   19.025   10.797   28.981   11.044   35.895   12.379   45.261   12.002 -9.365940 17.24232 
1 1 1    8   21   28 f   45.422   8.3712   29.451   7.8345   35.133   11.004   23.609   11.157   51.167   11.066   39.676   12.564 11.49081 16.74235 
1 1 1    8   21   29 o   61.437   6.8597   46.967   8.4223   44.669   11.744   49.400   12.085   59.727   9.8317   63.147   9.5687 -3.419956 13.71943 
1 1 1    8   21   30 o   25.885   8.1392   4.4440   8.4908   4.7658   11.845   4.1039   12.178   25.968   11.498   25.802   11.523 0.1663933 16.27850 
1 1 1    8   22    0 o   42.409   12.799   24.904   9.4489   24.904   9.4489   24.904   9.4489   42.409   12.799   42.409   12.799 0.000000 0.000000 
1 1 1    8   22    1 o   35.644   7.4812   16.075   6.6637   27.673   9.5290   4.9747   9.3221   46.300   10.526   24.988   10.634 21.31207 14.96245 
1 1 1    8   22    2 o   41.827   7.9730   23.635   6.8287   24.610   9.5490   22.615   9.7692   43.001   11.046   40.653   11.500 2.347549 15.94597 
1 1 1    8   22    3 o   64.206   5.5051   47.218   7.0586   49.407   9.9294   44.982   10.036   65.978   7.5248   62.433   8.0375 3.544258 11.01016 
1 1 1    8   22    4 o   45.507   7.6771   27.397   6.9643   32.584   9.8893   22.294   9.8093   50.802   10.092   40.213   11.572 10.58905 15.35425 
1 1 1    8   22    5 o   42.003   8.1384   24.205   7.0493   25.577   10.009   22.855   9.9294   43.383   11.391   40.623   11.627 2.760399 16.27681 
1 1 1    8   22    6 o   54.910   6.7940   37.143   7.3086   35.854   10.176   38.516   10.503   53.464   9.8892   56.355   9.3188 -2.890770 13.58808 
1 1 1    8   22    7 o   35.559   8.5248   18.125   7.2271   17.323   10.029   18.991   10.423   34.879   11.939   36.238   12.171 -1.359505 17.04969 
1 1 1    8   22    8 o   26.855   7.9486   7.3876   7.1840   5.6066   9.9561   9.3221   10.376   25.531   10.931   28.179   11.543 -2.647947 15.89727 
1 1 1    8   22    9 o   38.595   8.4365   21.388   7.1592   21.173   9.8560   21.627   10.417   38.613   11.730   38.576   12.129 0.3721619E-01 16.87309 
1 1 1    8   22   10 o   23.422   7.3262   0.0216   7.1711  -8.3879   9.9160   9.2421   10.383   18.842   9.0531   28.001   11.521 -9.159126 14.65248 
1 1 1    8   22   11 o   24.487   7.5980   3.9226   7.1362   3.2177   9.9294   4.6757   10.263   23.971   10.582   25.003   10.906 -1.032354 15.19604 
1 1 1    8   22   12 o   27.814   7.9524   8.0572   7.2050   1.5188   9.9361   15.308   10.463   23.023   10.342   32.606   12.083 -9.583694 15.90481 
1 1 1    8   22   13 o   24.461   7.6111   3.4197   7.3424   6.6997   10.250  -0.0377   10.523   26.208   11.152   22.714   10.361 3.494133 15.22215 
1 1 1    8   22   14 o   23.258   7.4279   1.2713   7.3315   0.6515   10.063   1.9725   10.703   22.699   10.290   23.818   10.715 -1.118879 14.85579 
1 1 1    8   22   15 o   29.068   8.2892   10.516   7.5692   13.760   10.510   7.0200   10.910   31.388   11.992   26.747   11.447 4.641655 16.57837 
1 1 1    8   22   16 o   42.133   8.5423   25.878   7.8042   31.036   10.817   20.279   11.271   47.564   11.484   36.701   12.649 10.86307 17.08464 
1 1 1    8   22   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0    0 o   29.164   7.4990   11.716   4.9930   18.284   6.7597   3.8296   7.4070   39.524   9.8971   18.804   11.269 0.000000 0.000000 
1 1 1    9    0    1 o   84.316   2.2253   71.361   3.7385   75.209   5.3531   67.698   5.2234   86.548   3.1013   82.084   3.1923 0.000000 0.000000 
1 1 1    9    0    2 o  254.188   2.8663  645.812   14.547  667.526   21.194  626.471   20.002  258.221   4.1061  250.156   4.0003 0.000000 0.000000 
1 1 1    9    0    3 o   57.300   3.1649   33.799   3.5412   37.355   4.8572   29.764   5.1738   60.709   4.0368   53.891   4.8754 0.000000 0.000000 
1 1 1    9    0    4 o  377.391   4.1470  1426.06   31.280  1441.37   44.676  1411.33   43.809  379.377   5.8913  375.405   5.8380 0.000000 0.000000 
1 1 1    9    0    5 o   84.009   2.2515   71.010   3.7606   77.150   5.3261   64.907   5.3105   87.668   3.0457   80.351   3.3168 0.000000 0.000000 
1 1 1    9    0    6 o  183.923   2.2667  337.522   8.3156  356.563   12.243  321.214   11.330  188.724   3.2457  179.122   3.1649 0.000000 0.000000 
1 1 1    9    0    7 o  119.185   2.0203  142.352   4.8043  143.017   6.6466  141.624   6.9522  119.483   2.7847  118.887   2.9278 0.000000 0.000000 
1 1 1    9    0    8 o   31.633   6.3304   12.105   3.5070   9.4435   4.7579   15.271   5.1895   26.594   9.7298   36.671   8.1012 0.000000 0.000000 
1 1 1    9    0    9 o   83.208   2.4077   70.181   3.9376   73.672   5.2392   65.649   5.9690   85.659   3.0668   80.757   3.7125 0.000000 0.000000 
1 1 1    9    0   10 o   38.176   5.2230   15.925   3.5262   15.210   4.6124   16.930   5.4701   37.387   6.8039   38.965   7.9262 0.000000 0.000000 
1 1 1    9    0   11 o  173.751   2.1977  302.344   7.6289  310.561   10.764  294.048   10.815  176.130   3.0576  171.372   3.1577 0.000000 0.000000 
1 1 1    9    0   12 o  126.444   2.0265  160.494   5.0965  164.124   6.9372  156.238   7.5121  128.014   2.7123  124.873   3.0118 0.000000 0.000000 
1 1 1    9    0   13 o   92.437   2.7005   85.239   4.8788   89.284   7.7673   82.603   6.2700   94.200   4.1400   90.675   3.4685 0.000000 0.000000 
1 1 1    9    0   14 o  209.453   2.4822  439.202   10.390  447.760   14.734  430.733   14.655  211.486   3.4854  207.420   3.5351 0.000000 0.000000 
1 1 1    9    0   15 o  151.338   2.0953  229.616   6.3214  233.666   8.6901  225.064   9.2124  152.766   2.8465  149.909   3.0755 0.000000 0.000000 
1 1 1    9    0   16 o   14.222   6.4489   0.4312   3.8322  -0.3800   4.7797   1.8912   6.4123   12.311   8.0720   16.132   10.060 0.000000 0.000000 
1 1 1    9    0   17 o  220.123   2.6146  484.826   11.482  480.281   15.738  489.998   16.791  219.027   3.5948  221.219   3.7975 0.000000 0.000000 
1 1 1    9    0   18 o  425.654   4.6785  1813.99   39.782  1780.75   55.101  1850.17   57.495  421.591   6.5384  429.716   6.6935 0.000000 0.000000 
1 1 1    9    0   19 o  370.565   4.0968  1375.48   30.345  1375.90   42.740  1375.06   43.091  370.624   5.7691  370.505   5.8183 0.000000 0.000000 
1 1 1    9    0   20 o  288.122   3.2583  830.740   18.759  854.404   26.949  808.498   26.128  292.103   4.6156  284.142   4.6004 0.000000 0.000000 
1 1 1    9    0   21 o  226.683   2.6993  514.636   12.227  525.232   17.238  503.907   17.345  229.038   3.7654  224.328   3.8686 0.000000 0.000000 
1 1 1    9    0   22 o   78.340   3.0110   61.902   4.5512   61.752   5.7819   62.146   7.3793   78.303   3.7098   78.377   4.7436 0.000000 0.000000 
1 1 1    9    0   23 o  225.941   2.7052  511.226   12.199  511.895   16.811  510.482   17.730  226.106   3.7197  225.777   3.9290 0.000000 0.000000 
1 1 1    9    0   24 o  229.275   2.7402  525.605   12.520  516.459   16.995  536.459   18.514  227.106   3.7439  231.444   4.0023 0.000000 0.000000 
1 1 1    9    0   25 o   96.488   2.6140   93.829   4.7979   94.473   5.9670   92.651   8.0700   97.032   3.0816   95.943   4.2232 0.000000 0.000000 
1 1 1    9    0   26 f  114.425   2.3822  131.423   5.2699  131.688   6.6743  130.985   8.5876  114.623   2.9156  114.227   3.7680 0.000000 0.000000 
1 1 1    9    0   27 o   47.273   5.7825   27.106   4.1174   31.477   5.0366   18.301   7.1488   55.512   4.5976   39.034   10.612 0.000000 0.000000 
1 1 1    9    0   28 o   17.108   7.1683   3.4484   3.9913   3.8868   4.7881   2.4502   7.2255   16.861   9.4825   17.355   10.753 0.000000 0.000000 
1 1 1    9    0   29 o  119.204   2.2953  141.921   5.2596  140.381   6.5833  144.639   8.7454  118.357   2.7845  120.052   3.6498 0.000000 0.000000 
1 1 1    9    0   30 o  257.245   2.9690  662.307   15.235  652.857   20.821  673.198   22.351  255.283   4.0803  259.206   4.3140 0.000000 0.000000 
1 1 1    9    0   31 o  105.150   2.3744  111.476   4.7185  112.550   5.8230  109.422   8.0523  105.958   2.7519  104.343   3.8702 0.000000 0.000000 
1 1 1    9    0   32 o   14.739   6.6596   0.8474   3.7110   0.4006   4.3117   2.1241   7.2887   12.341   7.9296   17.137   10.701 0.000000 0.000000 
1 1 1    9    0   33 o   57.876   3.8270   34.583   3.9307   34.789   4.6691   34.080   7.2829   58.539   4.0266   57.213   6.5093 0.000000 0.000000 
1 1 1    9    0   34 o   29.925   7.4369   10.205   3.7416   7.9231   4.3754   16.414   7.2179   23.871   9.5151   35.978   11.432 0.000000 0.000000 
1 1 1    9    0   35 o   53.570   4.0762   28.138   3.8950   26.070   4.5681   33.646   7.4548   50.397   4.6043   56.744   6.7278 0.000000 0.000000 
1 1 1    9    0   36 o  270.891   3.1092  734.889   16.795  726.346   22.917  744.802   24.686  269.211   4.2588  272.572   4.5311 0.000000 0.000000 
1 1 1    9    0   37 o  119.602   2.2763  140.891   5.0836  136.411   6.1335  150.721   9.0857  116.673   2.6315  122.530   3.7151 0.000000 0.000000 
1 1 1    9    0   38 o  142.686   2.2344  200.510   6.0781  192.683   7.4762  215.769   10.438  138.689   2.6976  146.682   3.5628 0.000000 0.000000 
1 1 1    9    0   39 o  109.215   2.3772  119.360   4.7236  118.822   5.6197  120.654   8.7190  108.882   2.5839  109.549   3.9911 0.000000 0.000000 
1 1 1    9    0   40 o   92.237   2.4698   84.335   4.1634   82.582   4.9547   88.548   7.6795   90.719   2.7363   93.755   4.1126 0.000000 0.000000 
1 1 1    9    0   41 f  107.073   2.3000  112.758   4.5191  109.339   5.3775  120.976   8.3374  104.435   2.5781  109.711   3.8097 0.000000 0.000000 
1 1 1    9    0   42 o  152.496   2.2341  232.456   6.5938  230.593   8.3305  235.582   10.789  151.721   2.7473  153.271   3.5238 0.000000 0.000000 
1 1 1    9    0   43 o   18.425   6.8799   5.0109   3.3671   5.9768   3.8503   1.8709   6.9423   20.279   9.0262   16.571   10.385 0.000000 0.000000 
1 1 1    9    0   44 o   89.484   2.4987   81.844   4.0497   83.742   4.8441   77.439   7.3801   91.359   2.6561   87.609   4.2331 0.000000 0.000000 
1 1 1    9    0   45 o  114.147   2.2092  131.132   4.7544  131.958   5.8435  129.513   8.1777  114.746   2.5491  113.548   3.6090 0.000000 0.000000 
1 1 1    9    0   46 o   14.151   6.3888   0.5545   3.3634  -0.2008   3.8885   2.7983   6.7020   11.175   7.3079   17.127   10.481 0.000000 0.000000 
1 1 1    9    0   47 o   10.609   5.3316  -4.6671   3.4001  -5.1960   3.9114  -3.0317   6.8779   8.0171   5.7549   13.201   8.9769 0.000000 0.000000 
1 1 1    9    0   48 o   99.759   2.3244  100.437   4.3244  101.291   5.2673   98.670   7.5741  100.498   2.6246   99.020   3.8370 0.000000 0.000000 
1 1 1    9    0   49 o   14.741   6.5215   1.3574   3.3588   0.7960   3.8823   3.0283   6.6975   12.148   7.6747   17.335   10.546 0.000000 0.000000 
1 1 1    9    0   50 o   79.627   2.5959   63.484   3.8167   62.765   4.5960   65.082   6.8507   79.019   2.9168   80.235   4.2951 0.000000 0.000000 
1 1 1    9    0   51 o   46.378   4.3505   22.241   3.4869   21.846   4.1302   23.223   6.5064   46.008   4.5707   46.747   7.4039 0.000000 0.000000 
1 1 1    9    0   52 o  114.442   2.1461  130.643   4.7033  128.751   5.8524  134.096   7.9034  113.329   2.5850  115.556   3.4264 0.000000 0.000000 
1 1 1    9    0   53 o   89.629   2.3163   80.025   3.8792   78.645   4.7056   82.951   6.8532   88.515   2.6634   90.743   3.7904 0.000000 0.000000 
1 1 1    9    0   54 o   69.922   2.9750   50.690   3.6941   52.211   4.3876   46.986   6.8464   72.008   3.0585   67.836   5.1036 0.000000 0.000000 
1 1 1    9    0   55 o  101.781   2.2202  103.234   4.2465  101.637   5.1769  106.520   7.4245  100.659   2.5752  102.903   3.6173 0.000000 0.000000 
1 1 1    9    0   56 o  159.053   2.1788  253.395   6.8291  251.864   8.9328  255.549   10.594  158.512   2.8197  159.595   3.3222 0.000000 0.000000 
1 1 1    9    0   57 o  172.764   2.2408  298.337   7.6631  292.199   10.114  306.610   11.742  170.715   2.9642  174.814   3.3612 0.000000 0.000000 
1 1 1    9    0   58 o   33.687   6.5166   13.509   3.5377   13.180   4.2224   14.283   6.4803   34.286   6.9484   33.089   11.026 0.000000 0.000000 
1 1 1    9    0   59 o   56.021   3.5346   32.134   3.6147   31.842   4.3612   32.773   6.4606   55.916   3.9392   56.126   5.8699 0.000000 0.000000 
1 1 1    9    0   60 o   34.632   5.7393   11.737   3.5026   5.6420   4.1642   26.478   6.4760   19.365   9.3375   49.900   6.6761 0.000000 0.000000 
1 1 1    9    0   61 o   19.413   7.1747   4.8285   3.4713   3.1535   4.2051   8.4114   6.1503   15.307   8.7836   23.518   11.347 0.000000 0.000000 
1 1 1    9    0   62 o   85.930   2.4631   74.471   4.0507   74.450   5.0693   74.508   6.7374   86.017   2.9543   85.843   3.9421 0.000000 0.000000 
1 1 1    9    0   63 o   95.653   2.4119   91.848   4.4185   90.991   5.5157   93.382   7.3817   95.128   2.9051   96.177   3.8509 0.000000 0.000000 
1 1 1    9    0   64 o  190.897   2.4138  366.274   9.1820  366.486   12.518  366.028   13.509  190.994   3.2792  190.801   3.5429 0.000000 0.000000 
1 1 1    9    0   65 f   25.780   7.4057   9.1498   4.6336   2.5491   6.5655   15.700   6.5405   16.506   10.238   35.054   10.703 0.000000 0.000000 
1 1 1    9    0   66 o  104.235   2.3986  108.732   4.8691  105.927   6.2051  113.227   7.8546  102.579   3.0304  105.891   3.7189 0.000000 0.000000 
1 1 1    9    0   67 o   42.269   6.1007   22.089   4.0927   25.694   5.1547   15.941   6.7317   49.526   5.3119   35.013   10.984 0.000000 0.000000 
1 1 1    9    0   68 o   15.359   6.3545  -0.6721   4.2736   7.1315   5.5390 -12.1504   6.7178   21.310   10.693   9.4080   6.8682 0.000000 0.000000 
1 1 1    9    0   69 o   56.653   4.1740   34.586   4.3984   36.909   5.5672   30.728   7.1749   59.838   4.7092   53.469   6.8930 0.000000 0.000000 
1 1 1    9    0   70 o   87.566   2.7489   77.593   4.6624   76.784   5.9297   78.904   7.5459   87.116   3.4148   88.016   4.3086 0.000000 0.000000 
1 1 1    9    0   71 o   43.194   5.7452   19.368   4.2170   13.402   5.1835   31.045   7.2517   32.765   9.1518   53.623   6.9481 0.000000 0.000000 
1 1 1    9    0   72 o   94.657   2.6086   89.494   4.7561   85.916   5.9477   95.840   7.9209   92.205   3.2339   97.109   4.0941 0.000000 0.000000 
1 1 1    9    0   73 o   66.602   3.4880   47.265   4.3456   51.039   5.4929   40.950   7.1047   70.731   3.9081   62.474   5.7786 0.000000 0.000000 
1 1 1    9    0   74 o   30.107   7.7058   12.633   4.1379   12.580   5.0648   12.739   7.1758   31.392   9.2889   28.821   12.298 0.000000 0.000000 
1 1 1    9    0   75 o   82.169   2.8955   66.367   4.4789   61.706   5.4290   76.297   7.9251   77.990   3.4957   86.348   4.6169 0.000000 0.000000 
1 1 1    9    0   76 o   27.417   7.6415   11.656   4.2235   13.003   5.0347   8.4584   7.7592   32.169   9.0494   22.665   12.316 0.000000 0.000000 
1 1 1    9    0   77 o   22.862   8.0448   7.1673   4.3016   4.5372   5.1941   12.909   7.6745   17.305   9.8226   28.419   12.743 0.000000 0.000000 
1 1 1    9    0   78 o   75.199   3.7144   59.518   5.2984   62.127   6.7120   55.204   8.6307   77.874   4.3378   72.524   6.0309 0.000000 0.000000 
1 1 1    9    0   79 o   14.057   6.9759 -12.9752   6.2313 -22.8427   7.8352   4.0073   10.279   8.4511   6.2893   19.664   12.454 0.000000 0.000000 
1 1 1    9    0   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    0   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1    0 o  381.283   4.1833  1455.88   31.883  1451.70   44.946  1460.10   45.233  380.734   5.9057  381.833   5.9263 0.000000 0.000000 
1 1 1    9    1    1 o  157.477   1.4521  247.880   4.5713  243.412   6.3448  252.702   6.5917  156.003   2.0336  158.952   2.0735 -2.948425 2.904268 
1 1 1    9    1    2 o  345.077   2.6846  1191.47   18.527  1186.04   26.085  1196.99   26.319  344.285   3.7884  345.868   3.8047 -1.583649 5.369125 
1 1 1    9    1    3 o  312.316   2.4427  975.910   15.258  975.438   21.562  976.385   21.594  312.241   3.4528  312.392   3.4562 -0.1513672 4.885377 
1 1 1    9    1    4 o  369.136   2.8639  1363.56   21.143  1365.44   29.937  1361.69   29.865  369.391   4.0522  368.882   4.0481 0.5085754 5.727809 
1 1 1    9    1    5 o  232.707   1.8781  541.660   8.7406  538.821   12.297  544.558   12.426  232.091   2.6492  233.323   2.6629 -1.231949 3.756204 
1 1 1    9    1    6 o  347.325   2.7036  1207.06   18.780  1202.23   26.462  1211.97   26.657  346.625   3.8171  348.025   3.8298 -1.400238 5.407217 
1 1 1    9    1    7 o  207.471   1.7223  430.535   7.1462  432.917   10.150  428.192   10.063  208.040   2.4393  206.902   2.4319 1.138229 3.444525 
1 1 1    9    1    8 o  583.119   4.4915  3406.06   52.382  3396.87   73.879  3415.36   74.281  582.329   6.3434  583.909   6.3606 -1.579956 8.983099 
1 1 1    9    1    9 o  455.057   3.5163  2072.89   32.001  2063.74   45.043  2082.21   45.473  454.045   4.9602  456.070   4.9853 -2.025574 7.032530 
1 1 1    9    1   10 o  417.323   3.2300  1743.17   26.959  1742.23   38.105  1744.10   38.148  417.212   4.5666  417.435   4.5693 -0.2233276 6.460083 
1 1 1    9    1   11 o  211.345   1.7541  446.776   7.4143  448.787   10.526  444.796   10.446  211.817   2.4846  210.873   2.4767 0.9436493 3.508238 
1 1 1    9    1   12 o  267.264   2.1292  714.596   11.381  714.997   16.117  714.197   16.074  267.339   3.0144  267.189   3.0079 0.1492310 4.258435 
1 1 1    9    1   13 o   42.713   3.1009   18.243   2.6476   19.025   3.8100   17.513   3.6819   43.597   4.3695   41.829   4.4011 1.768669 6.201792 
1 1 1    9    1   14 o  109.145   1.5066  119.155   3.2886  119.479   4.6410  118.828   4.6608  109.294   2.1232  108.996   2.1380 0.2983398 3.013151 
1 1 1    9    1   15 o  165.382   1.5509  273.491   5.1289  269.504   7.1641  277.682   7.3459  164.146   2.1822  166.617   2.2044 -2.471405 3.101884 
1 1 1    9    1   16 o  513.578   3.9655  2642.01   40.732  2641.82   57.593  2642.21   57.614  513.559   5.6072  513.597   5.6089 -0.3759766E-01 7.930983 
1 1 1    9    1   17 o  212.158   1.7927  450.267   7.6067  449.433   10.760  451.100   10.755  211.961   2.5382  212.354   2.5323 -0.3930206 3.585383 
1 1 1    9    1   18 o  106.607   1.6013  113.677   3.4139  114.114   4.8600  113.252   4.7966  106.809   2.2751  106.405   2.2539 0.4042358 3.202541 
1 1 1    9    1   19 o  358.601   2.8068  1287.08   20.130  1283.97   28.387  1290.23   28.551  358.166   3.9628  359.037   3.9761 -0.8715515 5.613655 
1 1 1    9    1   20 o  174.529   1.7759  305.538   6.1537  311.979   8.2687  297.540   9.2130  176.601   2.3411  172.457   2.6711 4.143478 3.551822 
1 1 1    9    1   21 o  471.967   3.6569  2231.21   34.519  2230.71   48.785  2231.72   48.849  471.915   5.1689  472.020   5.1744 -0.1054993 7.313841 
1 1 1    9    1   22 o  221.251   1.8732  489.607   8.2872  482.965   11.582  496.577   11.863  219.715   2.6356  222.788   2.6625 -3.073654 3.746341 
1 1 1    9    1   23 o  311.950   2.4751  973.778   15.440  963.730   21.617  984.243   22.061  310.308   3.4831  313.591   3.5175 -3.282379 4.950210 
1 1 1    9    1   24 o  294.603   2.3554  868.621   13.878  865.832   19.564  871.446   19.689  294.128   3.3257  295.079   3.3362 -0.9511719 4.710711 
1 1 1    9    1   25 o  248.119   2.0427  615.856   10.135  606.800   14.158  625.375   14.514  246.249   2.8746  249.988   2.9029 -3.738907 4.085415 
1 1 1    9    1   26 o  202.906   1.7779  411.944   7.2147  413.362   10.216  410.533   10.191  203.254   2.5131  202.558   2.5155 0.6968536 3.555708 
1 1 1    9    1   27 o   96.352   1.7662   92.897   3.4033   92.867   4.8408   92.927   4.7856   96.336   2.5124   96.368   2.4830 -0.3179169E-01 3.532357 
1 1 1    9    1   28 o  146.926   1.5654  215.986   4.6000  217.324   6.5356  214.672   6.4756  147.377   2.2173  146.476   2.2105 0.9016266 3.130889 
1 1 1    9    1   29 o  106.152   1.6117  112.739   3.4212  110.337   4.8105  115.199   4.8667  105.008   2.2905  107.297   2.2679 -2.289116 3.223321 
1 1 1    9    1   30 o   64.622   2.2144   41.822   2.8600   43.750   4.0550   39.914   4.0343   66.106   3.0671   63.138   3.1948 2.967381 4.428734 
1 1 1    9    1   31 o   62.399   2.2498   38.991   2.8072   39.385   3.9455   38.587   3.9949   62.719   3.1454   62.078   3.2176 0.6408920 4.499609 
1 1 1    9    1   32 o  160.234   1.5749  256.923   5.0469  255.750   7.1551  258.085   7.1197  159.870   2.2378  160.599   2.2166 -0.7291565 3.149780 
1 1 1    9    1   33 o  181.669   1.6560  330.281   6.0169  331.556   8.5345  329.022   8.4840  182.017   2.3444  181.321   2.3395 0.6965637 3.312034 
1 1 1    9    1   34 o  129.087   1.5109  166.751   3.9007  166.270   5.5353  167.226   5.4978  128.902   2.1471  129.273   2.1264 -0.3711090 3.021871 
1 1 1    9    1   35 o  159.367   1.5721  254.126   5.0105  249.777   7.0325  258.610   7.1405  157.982   2.2257  160.751   2.2210 -2.769348 3.144287 
1 1 1    9    1   36 o  110.000   1.5434  121.067   3.3950  118.541   4.7650  123.672   4.8384  108.834   2.1891  111.165   2.1762 -2.331276 3.086770 
1 1 1    9    1   37 o  122.026   1.5054  149.009   3.6739  147.459   5.1771  150.581   5.2144  121.387   2.1325  122.666   2.1254 -1.278740 3.010801 
1 1 1    9    1   38 o  182.040   1.6450  331.687   5.9892  332.250   8.4920  331.130   8.4482  182.193   2.3305  181.886   2.3224 0.3067169 3.290071 
1 1 1    9    1   39 f   89.661   1.6361   80.468   2.9326   77.426   4.1284   83.567   4.1666   87.949   2.3471   91.373   2.2800 -3.424210 3.272151 
1 1 1    9    1   40 o  166.664   1.5756  277.995   5.2513  281.299   7.4855  274.792   7.3689  167.639   2.2326  165.689   2.2237 1.949631 3.151109 
1 1 1    9    1   41 o  117.275   1.4813  137.664   3.4742  139.123   4.9065  136.197   4.9200  117.899   2.0808  116.651   2.1088 1.247704 2.962585 
1 1 1    9    1   42 o  146.720   1.5042  215.422   4.4136  218.040   6.2991  212.898   6.1860  147.595   2.1339  145.845   2.1207 1.749954 3.008499 
1 1 1    9    1   43 o  103.215   1.4998  106.631   3.0959  106.633   4.3697  106.629   4.3871  103.216   2.1168  103.214   2.1252 0.2403259E-02 2.999542 
1 1 1    9    1   44 o   64.088   1.9735   41.145   2.5295   41.332   3.5753   40.957   3.5793   64.234   2.7830   63.942   2.7989 0.2922897 3.946985 
1 1 1    9    1   45 o   86.065   1.6258   73.833   2.7915   81.289   4.0949   67.361   3.8155   90.107   2.2723   82.023   2.3259 8.084282 3.251591 
1 1 1    9    1   46 o  196.744   1.7079  387.592   6.7202  389.606   9.5438  385.611   9.4644  197.251   2.4192  196.237   2.4115 1.013168 3.415810 
1 1 1    9    1   47 o  132.112   1.4540  174.715   3.8419  173.969   5.4205  175.468   5.4460  131.829   2.0559  132.395   2.0567 -0.5666656 2.908056 
1 1 1    9    1   48 o  179.641   1.7263  323.871   6.1667  330.023   8.3332  316.423   9.1686  181.546   2.2951  177.736   2.5793 3.810455 3.452535 
1 1 1    9    1   49 o  200.394   1.7282  402.176   6.9265  401.956   9.7874  402.397   9.8038  200.339   2.4427  200.449   2.4455 -0.1095886 3.456460 
1 1 1    9    1   50 o  162.020   1.5327  262.805   4.9662  264.875   7.0776  260.796   6.9701  162.648   2.1757  161.392   2.1594 1.255569 3.065403 
1 1 1    9    1   51 o   94.759   1.5348   89.837   2.9076   87.101   4.0469   92.756   4.1802   93.269   2.1695   96.249   2.1716 -2.980042 3.069567 
1 1 1    9    1   52 o  119.643   1.4454  143.314   3.4584  142.212   4.9001  144.409   4.8819  119.183   2.0557  120.102   2.0324 -0.9187698 2.890754 
1 1 1    9    1   53 o   62.772   2.0501   39.467   2.5694   42.769   3.6934   36.370   3.5768   65.318   2.8272   60.226   2.9695 5.091679 4.100140 
1 1 1    9    1   54 o  130.178   1.4560  169.679   3.7905  167.953   5.3193  171.459   5.4028  129.507   2.0537  130.850   2.0645 -1.343750 2.911998 
1 1 1    9    1   55 o   87.503   1.5920   76.693   2.7858   76.018   3.9045   77.392   3.9758   87.112   2.2411   87.894   2.2617 -0.7821198 3.183959 
1 1 1    9    1   56 o   49.347   2.4684   24.460   2.4361   24.282   3.4334   24.641   3.4572   49.166   3.4917   49.528   3.4901 -0.3623962 4.936846 
1 1 1    9    1   57 o   28.413   4.3709   8.5063   2.4142   8.6614   3.4502   8.3576   3.3793   28.669   6.1932   28.158   6.1695 0.5110512 8.741765 
1 1 1    9    1   58 o   74.084   1.8014   55.039   2.6690   55.854   3.7818   54.230   3.7672   74.632   2.5336   73.536   2.5615 1.095413 3.602841 
1 1 1    9    1   59 f   39.999   3.1385   16.219   2.4678   12.567   3.4217   20.177   3.5625   35.250   4.8535   44.748   3.9805 -9.498665 6.277012 
1 1 1    9    1   60 o   52.763   2.4236   28.037   2.5526   30.043   3.6113   26.034   3.6086   54.662   3.3033   50.863   3.5474 3.798836 4.847277 
1 1 1    9    1   61 o   41.799   3.0406   17.796   2.5143   14.968   3.5839   20.537   3.5283   38.465   4.6587   45.133   3.9088 -6.667839 6.081285 
1 1 1    9    1   62 o   74.259   1.8534   55.381   2.7524   55.438   3.9228   55.325   3.8627   74.294   2.6401   74.223   2.6021 0.7143402E-01 3.706867 
1 1 1    9    1   63 o   82.379   1.7514   68.089   2.8840   66.970   3.9998   69.301   4.1621   81.678   2.4485   83.080   2.5049 -1.401657 3.502824 
1 1 1    9    1   64 o   60.682   2.2461   37.108   2.7244   37.844   3.8125   36.340   3.8944   61.306   3.1094   60.058   3.2422 1.248146 4.492277 
1 1 1    9    1   65 o  123.763   1.5310  153.687   3.7880  160.000   5.4145  147.635   5.3015  126.256   2.1443  121.270   2.1858 4.985825 3.061957 
1 1 1    9    1   66 o   19.001   4.9375   2.2809   2.7320   5.5995   3.8383  -1.1268   3.8896   23.188   7.3718   14.814   6.5705 8.373637 9.874974 
1 1 1    9    1   67 o   21.547   5.1078   4.0427   2.8723   7.6113   4.0650   0.4847   4.0590   26.458   7.3971   16.636   7.0455 9.822151 10.21551 
1 1 1    9    1   68 o   26.802   5.2598   7.8480   2.9424   9.1094   4.1775   6.6061   4.1450   28.814   7.2498   24.789   7.6225 4.024689 10.51962 
1 1 1    9    1   69 o   99.669   1.7829  100.014   3.5531  102.763   5.0902   97.401   4.9620  101.004   2.5198   98.333   2.5230 2.670998 3.565835 
1 1 1    9    1   70 o   48.982   3.1589   24.591   3.0937   25.372   4.3917   23.821   4.3587   49.769   4.4121   48.195   4.5220 1.573994 6.317871 
1 1 1    9    1   71 o   19.252   5.2660   2.5815   2.9835   0.6390   4.2415   4.4839   4.1974   16.979   7.1972   21.524   7.6891 -4.544842 10.53197 
1 1 1    9    1   72 o   34.529   4.3950   12.804   2.9490   10.984   4.1932   14.586   4.1480   31.625   6.8238   37.432   5.5407 -5.806726 8.790029 
1 1 1    9    1   73 o   71.452   2.2055   51.787   3.1517   51.874   4.4604   51.700   4.4538   71.512   3.1187   71.391   3.1193 0.1203232 4.410922 
1 1 1    9    1   74 o   58.407   2.5838   34.857   3.0086   37.562   4.2224   32.067   4.2879   60.767   3.4742   56.046   3.8253 4.720951 5.167555 
1 1 1    9    1   75 o   64.905   2.3584   42.790   3.0613   43.000   4.3212   42.578   4.3376   65.069   3.3204   64.740   3.3500 0.3292313 4.716741 
1 1 1    9    1   76 o   68.086   2.3426   47.207   3.1848   49.224   4.4482   45.087   4.5618   69.620   3.1947   66.553   3.4272 3.066780 4.685234 
1 1 1    9    1   77 o   70.059   2.3356   49.980   3.2711   50.170   4.5639   49.780   4.6907   70.215   3.2499   69.902   3.3552 0.3135376 4.671123 
1 1 1    9    1   78 o   42.639   4.1492   19.206   3.5315   17.812   4.9760   20.620   5.0127   41.002   6.0681   44.277   5.6606 -3.275608 8.298460 
1 1 1    9    1   79 o   43.196   5.2938   20.660   4.4542   20.321   6.5707   20.948   6.0586   42.330   8.0516   44.061   6.8753 -1.730110 10.58764 
1 1 1    9    1   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    1   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2    0 o  395.733   4.3417  1568.18   34.340  1553.94   48.109  1582.98   49.032  393.902   6.1100  397.564   6.1699 0.000000 0.000000 
1 1 1    9    2    1 o  202.820   1.7078  411.455   6.9274  412.646   9.8216  410.276   9.7722  203.112   2.4178  202.528   2.4126 0.5840607 3.415573 
1 1 1    9    2    2 o  305.335   2.3952  932.738   14.627  934.851   20.731  930.644   20.640  305.679   3.3909  304.991   3.3837 0.6880798 4.790368 
1 1 1    9    2    3 o  100.624   1.5088  101.196   3.0350   97.086   4.2329  105.544   4.3539   98.523   2.1482  102.725   2.1192 -4.201996 3.017584 
1 1 1    9    2    4 o  151.546   1.4673  229.700   4.4468  229.546   6.2403  229.859   6.3383  151.494   2.0596  151.597   2.0905 -0.1026306 2.934636 
1 1 1    9    2    5 o  193.130   1.9221  373.068   7.4237  369.962   10.422  376.267   10.577  192.314   2.7096  193.945   2.7269 -1.631332 3.844158 
1 1 1    9    2    6 o  538.002   4.1480  2898.67   44.632  2889.86   62.917  2907.60   63.323  537.180   5.8563  538.824   5.8761 -1.644165 8.296030 
1 1 1    9    2    7 o  476.235   3.6780  2270.65   35.031  2269.85   49.518  2271.45   49.566  476.151   5.1998  476.319   5.2030 -0.1677246 7.355913 
1 1 1    9    2    8 o  224.195   1.8431  502.784   8.2641  503.024   11.687  502.544   11.688  224.249   2.6057  224.142   2.6072 0.1070557 3.686117 
1 1 1    9    2    9 o  207.268   1.7414  429.654   7.2179  434.229   10.295  425.232   10.122  208.353   2.4706  206.184   2.4547 2.169495 3.482723 
1 1 1    9    2   10 o  275.194   2.1895  757.563   12.050  764.542   17.169  750.787   16.916  276.442   3.1053  273.945   3.0875 2.497375 4.378958 
1 1 1    9    2   11 o  247.499   1.9998  612.742   9.8986  617.787   14.084  607.817   13.915  248.506   2.8337  246.493   2.8226 2.013092 3.999619 
1 1 1    9    2   12 o  267.900   2.1476  717.966   11.506  713.691   16.146  722.376   16.401  267.090   3.0225  268.709   3.0519 -1.619019 4.295287 
1 1 1    9    2   13 o  130.944   1.5116  171.402   3.9575  176.236   5.6772  166.833   5.5196  132.738   2.1385  129.149   2.1369 3.589539 3.023177 
1 1 1    9    2   14 o  454.886   3.5200  2071.76   32.022  2083.83   45.557  2059.99   45.020  456.193   4.9932  453.579   4.9628 2.613586 7.039958 
1 1 1    9    2   15 o  259.638   2.0943  674.422   10.875  676.916   15.421  671.955   15.339  260.115   2.9643  259.160   2.9594 0.9548035 4.188678 
1 1 1    9    2   16 o  157.807   1.5508  249.077   4.8943  246.387   6.8893  251.818   6.9544  156.947   2.1948  158.667   2.1915 -1.720215 3.101571 
1 1 1    9    2   17 o  255.598   2.0731  653.567   10.597  658.751   15.078  648.506   14.897  256.600   2.9380  254.597   2.9255 2.002747 4.146115 
1 1 1    9    2   18 o  226.512   1.8953  513.193   8.5850  519.163   12.261  507.451   12.024  227.804   2.6911  225.221   2.6694 2.583328 3.790544 
1 1 1    9    2   19 o  422.054   3.2795  1783.21   27.678  1765.11   38.723  1802.12   39.575  419.867   4.6113  424.241   4.6642 -4.373444 6.558917 
1 1 1    9    2   20 o  175.266   1.6583  307.232   5.8123  303.930   8.1442  310.659   8.2975  174.306   2.3362  176.225   2.3542 -1.918564 3.316657 
1 1 1    9    2   21 o  396.043   3.0910  1570.47   24.483  1572.06   34.658  1568.89   34.591  396.243   4.3733  395.844   4.3693 0.3984985 6.181952 
1 1 1    9    2   22 o  144.942   1.5954  210.129   4.6246  207.432   6.4956  212.902   6.5856  143.999   2.2554  145.885   2.2571 -1.885956 3.190839 
1 1 1    9    2   23 f  133.808   1.5840  179.111   4.2391  179.647   6.0149  178.582   5.9752  134.007   2.2442  133.610   2.2361 0.3974762 3.168052 
1 1 1    9    2   24 o  158.048   1.6117  249.824   5.0939  245.061   7.1333  254.781   7.2764  156.511   2.2789  159.585   2.2798 -3.073502 3.223464 
1 1 1    9    2   25 o  121.799   1.5954  148.400   3.8855  149.255   5.5583  147.584   5.4337  122.141   2.2753  121.457   2.2369 0.6845245 3.190744 
1 1 1    9    2   26 o  151.795   1.5826  230.471   4.8036  233.767   6.8753  227.327   6.7143  152.855   2.2490  150.736   2.2272 2.119476 3.165132 
1 1 1    9    2   27 o   64.091   2.2757   41.086   2.9140   43.814   4.1863   38.522   4.0588   66.154   3.1641   62.028   3.2717 4.126266 4.551432 
1 1 1    9    2   28 o  147.966   1.5567  219.069   4.6068  218.926   6.5217  219.212   6.5084  147.918   2.2045  148.015   2.1986 -0.9664917E-01 3.113437 
1 1 1    9    2   29 o  119.133   1.5460  141.996   3.6832  143.096   5.2484  140.928   5.1703  119.588   2.1944  118.679   2.1783 0.9089432 3.091935 
1 1 1    9    2   30 o  170.452   1.6081  290.678   5.4809  288.465   7.6657  292.992   7.8397  169.789   2.2574  171.115   2.2908 -1.325592 3.216135 
1 1 1    9    2   31 o  185.453   1.6778  344.175   6.2232  344.419   8.8133  343.933   8.7885  185.518   2.3753  185.388   2.3703 0.1304626 3.355667 
1 1 1    9    2   32 o  143.654   1.5250  206.490   4.3813  204.966   6.1824  208.028   6.2099  143.121   2.1598  144.186   2.1534 -1.065338 3.049941 
1 1 1    9    2   33 o  100.060   1.5837  100.218   3.1683   98.856   4.5159  101.538   4.4463   99.389   2.2718  100.730   2.2070 -1.340973 3.167369 
1 1 1    9    2   34 o  162.386   1.7327  261.080   5.4995  251.114   7.0058  277.080   8.8773  158.406   2.2114  166.366   2.6680 -7.959808 3.465307 
1 1 1    9    2   35 o  317.856   2.5165  1012.32   15.997  1006.84   22.485  1017.93   22.763  316.988   3.5467  318.724   3.5710 -1.736176 5.032963 
1 1 1    9    2   36 o  196.966   1.7223  388.330   6.7844  387.423   9.5649  389.247   9.6246  196.735   2.4309  197.197   2.4404 -0.4619141 3.444510 
1 1 1    9    2   37 o   87.037   1.6682   75.865   2.9023   73.432   4.1226   78.256   4.0864   85.651   2.4067   88.423   2.3107 -2.772072 3.336381 
1 1 1    9    2   38 o  150.985   1.5189  228.148   4.5867  228.400   6.4949  227.896   6.4782  151.068   2.1497  150.902   2.1465 0.1666260 3.037850 
1 1 1    9    2   39 o  121.450   1.4779  147.559   3.5888  150.142   5.1503  145.120   5.0035  122.482   2.1025  120.417   2.0776 2.064438 2.955785 
1 1 1    9    2   40 o   48.323   2.6386   23.406   2.5363   26.807   3.6570   20.254   3.5206   51.711   3.5360   44.935   3.9174 6.775593 5.277242 
1 1 1    9    2   41 o  142.683   1.4941  203.747   4.2627  204.666   6.0973  202.869   5.9618  142.997   2.1320  142.370   2.0938 0.6270142 2.988164 
1 1 1    9    2   42 o  110.664   1.4879  122.320   3.2898  128.949   4.7807  116.358   4.5341  113.506   2.1059  107.822   2.1026 5.683815 2.975877 
1 1 1    9    2   43 o   44.600   2.9035   20.326   2.5002   26.828   3.5758   14.107   3.4971   51.729   3.4563   37.471   4.6664 14.25784 5.806977 
1 1 1    9    2   44 o  101.616   1.6952  104.558   3.3812   96.673   5.1985  110.340   4.4515   98.244   2.6457  104.989   2.1200 -6.745255 3.390305 
1 1 1    9    2   45 o  241.751   1.9864  585.445   9.6038  581.171   13.494  589.833   13.671  240.858   2.8012  242.644   2.8172 -1.785614 3.972813 
1 1 1    9    2   46 o   26.726   4.3487   7.3961   2.4653   11.535   3.4987   3.3139   3.4745   33.856   5.1670   19.596   6.9962 14.26039 8.697378 
1 1 1    9    2   47 o   45.137   2.7739   20.578   2.4825   23.591   3.5023   17.536   3.5194   48.491   3.6113   41.783   4.2115 6.707623 5.547763 
1 1 1    9    2   48 o  203.568   1.7441  414.867   7.0987  408.765   9.8976  421.331   10.187  202.029   2.4496  205.107   2.4833 -3.077667 3.488119 
1 1 1    9    2   49 o   60.433   2.0950   36.597   2.5295   34.365   3.5451   38.911   3.6102   58.553   3.0273   62.312   2.8969 -3.759014 4.189999 
1 1 1    9    2   50 o  109.795   1.4914  120.667   3.2747  118.740   4.5920  122.661   4.6712  108.903   2.1083  110.687   2.1101 -1.783470 2.982858 
1 1 1    9    2   51 o   54.083   2.3437   29.294   2.5283   32.418   3.6484   26.408   3.5069   56.858   3.2083   51.308   3.4175 5.549992 4.687484 
1 1 1    9    2   52 o  125.700   1.4835  158.205   3.7294  158.978   5.2783  157.434   5.2702  126.007   2.0944  125.393   2.1015 0.6136017 2.966949 
1 1 1    9    2   53 o  227.340   1.8969  518.003   8.6247  515.547   12.139  520.506   12.256  226.797   2.6763  227.883   2.6891 -1.085693 3.793872 
1 1 1    9    2   54 o  167.457   1.5687  280.844   5.2532  278.049   7.3708  283.730   7.4889  166.611   2.2120  168.303   2.2248 -1.691589 3.137307 
1 1 1    9    2   55 o  247.009   2.0182  611.906   9.9705  611.990   14.088  611.821   14.113  247.027   2.8514  246.991   2.8570 0.3564453E-01 4.036480 
1 1 1    9    2   56 o   49.433   2.5609   24.868   2.4925   20.126   3.5605   29.425   3.4904   44.728   3.9801   54.138   3.2236 -9.410194 5.121778 
1 1 1    9    2   57 o  172.573   1.5889  298.369   5.4832  295.322   7.6708  301.552   7.8407  171.674   2.2341  173.472   2.2599 -1.797104 3.177831 
1 1 1    9    2   58 o   58.898   2.2000   34.892   2.5861   37.476   3.6559   32.303   3.6586   61.094   2.9920   56.702   3.2261 4.391903 4.400027 
1 1 1    9    2   59 o   99.882   1.5594  100.006   3.1150   99.641   4.4089  100.370   4.4017   99.700   2.2111  100.065   2.1994 -0.3654022 3.118715 
1 1 1    9    2   60 o   71.595   1.8879   51.472   2.7016   53.282   3.8079   49.637   3.8334   72.869   2.6129   70.322   2.7256 2.547630 3.775723 
1 1 1    9    2   61 o   76.955   1.8504   59.565   2.8419   63.438   3.9947   55.595   4.0437   79.505   2.5123   74.405   2.7174 5.099670 3.700741 
1 1 1    9    2   62 o   58.470   2.3432   34.430   2.7375   32.488   3.8470   36.423   3.8963   56.790   3.3870   60.150   3.2388 -3.359966 4.686348 
1 1 1    9    2   63 o  122.498   1.5308  150.464   3.7496  154.197   5.3618  146.891   5.2455  123.985   2.1623  121.011   2.1674 2.973930 3.061509 
1 1 1    9    2   64 o  113.761   1.5673  129.883   3.5657  128.687   5.0142  131.105   5.0717  113.232   2.2141  114.290   2.2188 -1.058098 3.134522 
1 1 1    9    2   65 o   92.815   1.7485   86.582   3.2455   85.943   4.5561   87.241   4.6245   92.469   2.4636   93.161   2.4820 -0.6922379 3.497045 
1 1 1    9    2   66 o   80.642   1.9765   65.505   3.1877   65.784   4.4954   65.223   4.5209   80.818   2.7812   80.467   2.8092 0.3511505 3.953038 
1 1 1    9    2   67 o   65.233   2.3422   43.047   3.0508   46.294   4.3494   39.902   4.2804   67.676   3.2134   62.789   3.4086 4.886902 4.684477 
1 1 1    9    2   68 f   26.939   5.2233   7.9090   3.0024   10.606   4.2422   5.2023   4.2500   31.166   6.9805   22.711   7.7720 8.454845 10.44661 
1 1 1    9    2   69 o   55.216   2.7792   31.084   3.0637   32.003   4.2508   30.089   4.4196   56.102   3.7885   54.330   4.0673 1.771881 5.558427 
1 1 1    9    2   70 o  132.070   1.6304  175.591   4.3061  172.110   6.0477  179.171   6.1327  130.739   2.3129  133.400   2.2986 -2.660751 3.260825 
1 1 1    9    2   71 o   47.626   3.2139   23.362   3.0375   19.926   4.2636   26.903   4.3285   43.973   4.8480   51.279   4.2205 -7.305939 6.427719 
1 1 1    9    2   72 o   39.360   3.8205   16.118   3.0075   16.181   4.2678   16.056   4.2387   39.434   5.4113   39.286   5.3948 0.1478348 7.641072 
1 1 1    9    2   73 o   67.565   2.3289   46.310   3.1443   43.979   4.3507   48.858   4.5493   65.784   3.3068   69.346   3.2801 -3.562279 4.657730 
1 1 1    9    2   74 o   28.873   4.7125   9.1222   2.9472   14.630   4.1724   3.6378   4.1636   37.448   5.5708   20.299   7.6024 17.14995 9.425008 
1 1 1    9    2   75 o   41.297   3.6114   17.702   2.9827   17.563   4.2081   17.843   4.2283   41.131   5.1155   41.463   5.0989 -0.3320274 7.222709 
1 1 1    9    2   76 o   36.685   4.2390   14.449   3.0098   12.294   4.2499   16.618   4.2633   33.475   6.5823   39.894   5.3433 -6.418385 8.478013 
1 1 1    9    2   77 o   47.068   3.4938   23.190   3.2476   27.574   4.6322   18.953   4.5545   51.631   4.4859   42.505   5.3576 9.125599 6.987593 
1 1 1    9    2   78 o   95.506   2.1811   92.576   4.1652   90.069   5.8630   95.131   5.9184   94.187   3.1124   96.824   3.0563 -2.636818 4.362109 
1 1 1    9    2   79 o   60.933   4.2441   39.797   5.0599   49.212   7.2022   30.622   7.1103   68.537   5.2543   53.329   6.6664 15.20799 8.488142 
1 1 1    9    2   80 o   72.388   4.9700   56.749   7.1468   48.565   9.8367   65.898   10.401   66.574   7.3878   78.201   6.6502 -11.62639 9.939995 
1 1 1    9    2   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    2   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3    0 o   21.153   6.7584   5.6843   3.5967   10.554   5.2888   1.4949   4.9057   28.142   10.244   14.163   8.8183 0.000000 0.000000 
1 1 1    9    3    1 o  344.776   2.6959  1189.10   18.585  1172.95   25.951  1206.11   26.629  342.375   3.7898  347.178   3.8350 -4.802917 5.391704 
1 1 1    9    3    2 o  242.851   1.9719  589.927   9.5770  586.462   13.446  593.494   13.645  242.128   2.7766  243.575   2.8009 -1.446548 3.943887 
1 1 1    9    3    3 o   84.010   1.7009   70.486   2.8554   67.947   3.9400   73.296   4.1440   82.419   2.3902   85.602   2.4205 -3.182152 3.401764 
1 1 1    9    3    4 o  199.679   1.7209  398.798   6.8724  402.460   9.7637  395.202   9.6751  200.587   2.4338  198.770   2.4337 1.817093 3.441851 
1 1 1    9    3    5 o  148.526   1.5120  220.434   4.4879  215.490   6.2029  225.865   6.5013  146.781   2.1130  150.272   2.1632 -3.491089 3.023907 
1 1 1    9    3    6 o  122.845   1.5037  150.958   3.6939  149.617   5.2525  152.269   5.1957  122.305   2.1473  123.385   2.1055 -1.079643 3.007334 
1 1 1    9    3    7 o  191.765   1.6820  367.806   6.4506  370.593   9.1803  365.088   9.0657  192.482   2.3847  191.047   2.3726 1.434631 3.363969 
1 1 1    9    3    8 f  299.289   2.3712  896.121   14.192  888.775   19.904  903.718   20.241  298.043   3.3390  300.536   3.3675 -2.493622 4.742312 
1 1 1    9    3    9 o  176.766   1.6103  312.505   5.6924  315.140   8.1166  309.955   7.9856  177.499   2.2864  176.033   2.2682 1.465912 3.220623 
1 1 1    9    3   10 o  351.319   2.7493  1235.20   19.318  1233.15   27.265  1237.26   27.373  351.027   3.8836  351.610   3.8926 -0.5827332 5.498612 
1 1 1    9    3   11 o  322.088   2.5380  1038.10   16.349  1040.40   23.142  1035.81   23.101  322.444   3.5885  321.732   3.5900 0.7119751 5.076014 
1 1 1    9    3   12 o   84.935   1.8077   72.110   3.0695   74.855   4.4066   69.523   4.2782   86.504   2.5471   83.366   2.5659 3.137993 3.615467 
1 1 1    9    3   13 f  311.603   2.4644  971.593   15.358  974.352   21.765  968.857   21.675  312.043   3.4875  311.162   3.4829 0.8809509 4.928853 
1 1 1    9    3   14 o  114.260   1.6069  130.597   3.6720  129.277   5.1998  131.909   5.1861  113.684   2.2870  114.836   2.2581 -1.151840 3.213878 
1 1 1    9    3   15 o  155.568   1.7265  242.351   5.3234  240.163   8.0698  244.037   7.0831  154.942   2.6041  156.194   2.2674 -1.251968 3.452908 
1 1 1    9    3   16 o  261.661   2.1270  685.021   11.131  686.207   15.735  683.833   15.749  261.888   3.0041  261.434   3.0121 0.4536743 4.254046 
1 1 1    9    3   17 o  164.322   1.6232  269.807   5.3306  262.652   7.3706  277.654   7.7186  162.040   2.2743  166.603   2.3165 -4.562424 3.246310 
1 1 1    9    3   18 o   80.051   2.1625   64.320   3.4229   65.521   4.5363   62.732   5.2160   80.925   2.8028   79.177   3.2939 1.748611 4.324962 
1 1 1    9    3   19 o  155.540   1.6070  241.963   4.9977  240.121   6.9767  243.905   7.1627  154.933   2.2515  156.148   2.2936 -1.214981 3.214001 
1 1 1    9    3   20 o  227.538   1.9238  517.961   8.7542  515.320   12.286  520.684   12.477  226.949   2.7068  228.126   2.7346 -1.176971 3.847697 
1 1 1    9    3   21 o  209.015   1.8141  436.982   7.5821  431.670   10.605  442.537   10.845  207.717   2.5527  210.314   2.5782 -2.597305 3.628160 
1 1 1    9    3   22 o  345.539   2.7235  1195.31   18.820  1188.83   26.457  1201.95   26.778  344.592   3.8389  346.486   3.8642 -1.893951 5.446935 
1 1 1    9    3   23 o  106.517   2.2722  116.085   4.7332   93.270   6.9479  135.841   6.4656   96.523   3.5991  116.512   2.7746 -19.98954 4.544488 
1 1 1    9    3   24 o  343.288   2.7061  1179.75   18.575  1164.31   25.916  1196.06   26.636  340.983   3.8001  345.594   3.8537 -4.611115 5.412199 
1 1 1    9    3   25 o  270.397   2.1947  731.656   11.866  721.834   16.549  742.047   17.022  268.533   3.0815  272.262   3.1260 -3.729736 4.389417 
1 1 1    9    3   26 f  175.319   1.6458  307.561   5.7706  307.946   8.1820  307.181   8.1399  175.428   2.3320  175.210   2.3229 0.2175751 3.291521 
1 1 1    9    3   27 o   99.126   1.6429   98.403   3.2533   96.446   4.6890  100.219   4.5174   98.173   2.3881  100.078   2.2569 -1.905556 3.285871 
1 1 1    9    3   28 o  113.308   1.5755  128.371   3.5690  132.596   5.1270  124.398   4.9713  115.116   2.2269  111.500   2.2293 3.615707 3.150992 
1 1 1    9    3   29 o  202.400   1.7664  409.815   7.1476  404.526   9.9474  415.461   10.277  201.052   2.4738  203.748   2.5220 -2.696121 3.532761 
1 1 1    9    3   30 o  192.181   1.8737  371.203   7.1443  383.189   9.6097  356.393   10.682  195.676   2.4555  188.686   2.8307 6.989655 3.747307 
1 1 1    9    3   31 f  162.804   1.5818  265.190   5.1498  268.116   7.3500  262.368   7.2177  163.686   2.2451  161.922   2.2287 1.763229 3.163543 
1 1 1    9    3   32 o  129.830   1.5032  168.669   3.9029  168.833   5.5629  168.509   5.4770  129.892   2.1414  129.769   2.1103 0.1233826 3.006461 
1 1 1    9    3   33 o  111.394   1.5140  124.106   3.3717  126.698   4.8470  121.675   4.6934  112.520   2.1538  110.268   2.1282 2.252396 3.027918 
1 1 1    9    3   34 o  192.989   1.7033  372.793   6.5743  372.364   9.2692  373.227   9.3261  192.878   2.4029  193.100   2.4148 -0.2225189 3.406645 
1 1 1    9    3   35 o  107.569   1.5175  115.792   3.2647  117.131   4.6346  114.474   4.5996  108.186   2.1419  106.952   2.1503 1.234161 3.035084 
1 1 1    9    3   36 o  146.864   1.5055  215.831   4.4218  217.462   6.3079  214.256   6.2002  147.409   2.1396  146.320   2.1187 1.089630 3.011098 
1 1 1    9    3   37 o   51.165   2.5134   26.282   2.5664   24.436   3.6438   28.100   3.6153   49.374   3.6900   52.955   3.4136 -3.581261 5.026797 
1 1 1    9    3   38 o   81.772   1.6803   66.935   2.7479   67.978   3.8991   65.905   3.8733   82.406   2.3658   81.139   2.3868 1.266495 3.360613 
1 1 1    9    3   39 o   22.429   4.8774   5.0036   2.4303   6.2309   3.4965   3.8565   3.3803   24.501   6.8637   20.356   6.9314 4.144737 9.754761 
1 1 1    9    3   40 o  104.516   1.4928  109.305   3.1196  105.962   4.3771  112.756   4.4472  102.891   2.1270  106.140   2.0950 -3.248886 2.985507 
1 1 1    9    3   41 o   97.048   1.5274   93.961   2.9589   99.148   4.3549   89.514   4.0326   99.526   2.1878   94.569   2.1321 4.956985 3.054895 
1 1 1    9    3   42 o  201.608   1.7305  406.862   6.9765  412.673   9.9821  401.314   9.7543  203.013   2.4585  200.202   2.4361 2.811157 3.461036 
1 1 1    9    3   43 o  171.208   1.5814  293.457   5.4149  293.337   7.6446  293.578   7.6712  171.173   2.2330  171.243   2.2399 -0.6996155E-01 3.162796 
1 1 1    9    3   44 o   56.758   2.2156   32.292   2.5127   34.153   3.5738   30.474   3.5334   58.378   3.0610   55.138   3.2041 3.239227 4.431241 
1 1 1    9    3   45 o  201.476   1.7432  406.509   7.0241  406.579   9.8942  406.439   9.9734  201.495   2.4552  201.458   2.4753 0.3706360E-01 3.486427 
1 1 1    9    3   46 o  135.307   1.4755  183.277   3.9929  183.704   5.6596  182.853   5.6342  135.464   2.0890  135.150   2.0844 0.3137512 2.951034 
1 1 1    9    3   47 o  181.023   1.6409  328.113   5.9404  326.110   8.3605  330.155   8.4422  180.465   2.3164  181.580   2.3247 -1.115021 3.281710 
1 1 1    9    3   48 o   16.047   4.7134   0.5109   2.5156  -0.5043   3.5721   1.5099   3.5433   14.929   6.4723   17.165   6.8539 -2.236402 9.426872 
1 1 1    9    3   49 o   22.115   4.9408   4.8869   2.4521   5.3283   3.4081   4.4131   3.5306   22.844   6.8895   21.386   7.0838 1.457775 9.881575 
1 1 1    9    3   50 o  129.206   1.4868  167.108   3.8415  165.461   5.3780  168.823   5.4891  128.557   2.0917  129.855   2.1135 -1.297882 2.973594 
1 1 1    9    3   51 o  137.441   1.4937  189.121   4.1057  186.385   5.7823  191.904   5.8306  136.437   2.1190  138.444   2.1058 -2.006653 2.987404 
1 1 1    9    3   52 o  287.039   2.3032  826.606   13.222  822.649   18.602  830.647   18.796  286.348   3.2481  287.731   3.2663 -1.383392 4.606410 
1 1 1    9    3   53 o  103.021   1.7001  106.223   3.5010  102.219   4.8617  110.535   5.0457  101.006   2.4066  105.035   2.4019 -4.028687 3.400150 
1 1 1    9    3   54 o   97.908   1.7671   94.606   3.3709   89.956   4.2610  102.385   5.5110   94.761   2.2483  101.054   2.7268 -6.292938 3.534108 
1 1 1    9    3   55 o  110.360   1.5319  121.961   3.3807  119.503   4.7278  124.532   4.8361  109.223   2.1643  111.497   2.1687 -2.274155 3.063895 
1 1 1    9    3   56 o   38.398   3.3388   14.890   2.5599   15.872   3.6209   13.909   3.6195   39.676   4.5631   37.121   4.8753 2.555298 6.677611 
1 1 1    9    3   57 o   87.090   1.6773   76.061   2.9204   77.951   4.1135   74.141   4.1468   88.185   2.3323   85.996   2.4110 2.189171 3.354526 
1 1 1    9    3   58 o  151.992   1.5553  231.553   4.7278  232.899   6.6973  230.215   6.6750  152.432   2.1968  151.551   2.2022 0.8815613 3.110598 
1 1 1    9    3   59 o  121.845   1.5226  148.806   3.7102  148.842   5.2646  148.771   5.2297  121.858   2.1601  121.831   2.1463 0.2745056E-01 3.045120 
1 1 1    9    3   60 o  127.666   1.5376  163.322   3.9239  161.080   5.4491  165.737   5.6552  126.760   2.1494  128.572   2.1992 -1.811836 3.075126 
1 1 1    9    3   61 o   74.339   1.8925   55.515   2.8134   55.723   3.9540   55.301   4.0041   74.483   2.6543   74.195   2.6983 0.2880020 3.785018 
1 1 1    9    3   62 o   36.884   3.6749   13.909   2.6905   15.803   3.7993   12.003   3.8107   39.460   4.8141   34.307   5.5537 5.152496 7.349820 
1 1 1    9    3   63 o  100.310   1.6603  100.983   3.3302   98.272   4.6671  103.795   4.7534   98.937   2.3586  101.683   2.3374 -2.745773 3.320580 
1 1 1    9    3   64 o   52.448   2.7912   27.920   2.9150   31.021   4.1341   24.854   4.1109   55.386   3.7321   49.510   4.1516 5.876007 5.582475 
1 1 1    9    3   65 o  161.336   1.6464  261.513   5.3120  258.509   7.4575  264.608   7.5682  160.396   2.3247  162.275   2.3319 -1.878983 3.292735 
1 1 1    9    3   66 o   73.702   2.1418   54.692   3.1514   59.494   4.5665   50.325   4.3546   76.796   2.9732   70.608   3.0836 6.188606 4.283500 
1 1 1    9    3   67 o   21.926   5.4964   4.6228   3.0279   4.5888   4.3080   4.6561   4.2566   21.904   7.7933   21.947   7.7528 -0.4273987E-01 10.99279 
1 1 1    9    3   68 o   31.392   5.1080   10.828   3.1446   10.295   4.4709   11.351   4.4237   30.570   7.3847   32.215   7.0592 -1.644939 10.21598 
1 1 1    9    3   69 o   88.471   1.9606   79.047   3.4668   75.739   4.9019   82.357   4.9037   86.601   2.8301   90.341   2.7140 -3.739929 3.921156 
1 1 1    9    3   70 o   68.595   2.4132   47.761   3.3101   46.493   4.6438   49.070   4.7194   67.664   3.4315   69.525   3.3940 -1.860947 4.826439 
1 1 1    9    3   71 o   47.684   3.3462   23.414   3.1897   22.612   4.5094   24.217   4.5124   46.843   4.8133   48.525   4.6497 -1.681835 6.692334 
1 1 1    9    3   72 o   70.757   2.3453   50.879   3.3168   53.230   4.7100   48.567   4.6716   72.400   3.2527   69.114   3.3796 3.285889 4.690635 
1 1 1    9    3   73 o   21.748   5.4694   4.5840   3.0368   5.9381   4.3259   3.2684   4.2641   23.606   7.8412   19.891   7.6272 3.715080 10.93881 
1 1 1    9    3   74 o   81.832   2.0286   67.773   3.3156   72.102   4.7034   63.497   4.6746   84.458   2.7845   79.206   2.9509 5.252113 4.057229 
1 1 1    9    3   75 o   18.898   5.1477   1.9208   3.0104   5.4870   4.2754  -1.5859   4.2396   22.879   7.7953   14.917   6.7252 7.961399 10.29536 
1 1 1    9    3   76 o   71.726   2.3526   52.369   3.3747   52.666   4.7942   52.078   4.7513   71.925   3.3328   71.527   3.3214 0.3978500 4.705182 
1 1 1    9    3   77 o   16.338   5.1380  -1.0499   3.3920   0.0122   4.8052  -2.1048   4.7890   17.177   7.4777   15.499   7.0485 1.677552 10.27607 
1 1 1    9    3   78 o  102.798   2.3005  107.484   4.7297  108.695   6.7181  106.294   6.6598  103.374   3.2494  102.222   3.2575 1.152382 4.601087 
1 1 1    9    3   79 o  110.219   3.0727  125.498   6.7724  126.812   9.5306  124.157   9.6253  110.839   4.2993  109.599   4.3912 1.240273 6.145416 
1 1 1    9    3   80 o   78.995   4.7987   67.644   7.5786   68.628   10.634   66.629   10.804   79.680   6.6727   78.310   6.8982 1.370163 9.597382 
1 1 1    9    3   81 o  148.692   4.9496  219.933   14.054  169.293   17.103  325.241   24.663  124.889   6.8472  172.494   7.1490 -47.60458 9.899128 
1 1 1    9    3   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    3   85 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4    0 f  573.808   6.2686  3300.82   71.889  3340.22  102.836  3263.16  100.535  577.151   8.9137  570.466   8.8164 0.000000 0.000000 
1 1 1    9    4    1 o  255.199   2.0703  651.249   10.562  661.845   15.195  641.343   14.692  257.206   2.9539  253.193   2.9014 4.012985 4.140513 
1 1 1    9    4    2 f  338.271   2.6524  1145.10   17.945  1143.09   25.337  1147.13   25.419  337.973   3.7483  338.569   3.7538 -0.5958252 5.304810 
1 1 1    9    4    3 o  115.144   1.5495  132.559   3.5674  130.238   4.9762  135.013   5.1169  114.108   2.1805  116.180   2.2021 -2.072487 3.098994 
1 1 1    9    4    4 o  171.845   1.6113  295.351   5.5377  292.105   7.7782  298.688   7.8859  170.888   2.2758  172.802   2.2818 -1.914627 3.222696 
1 1 1    9    4    5 o   53.610   2.6627   28.877   2.8273   24.005   3.9594   33.947   4.0387   48.974   4.0423   58.245   3.4670 -9.271645 5.325454 
1 1 1    9    4    6 f  135.107   1.5225  182.460   4.1123  187.077   5.9167  178.145   5.7197  136.759   2.1632  133.455   2.1430 3.304535 3.044922 
1 1 1    9    4    7 o  271.424   2.1857  736.973   11.863  730.643   16.610  743.565   16.949  270.236   3.0733  272.613   3.1087 -2.377502 4.371367 
1 1 1    9    4    8 o  185.185   1.6760  343.034   6.2074  342.208   8.7513  343.870   8.8062  184.960   2.3657  185.409   2.3748 -0.4485474 3.352060 
1 1 1    9    4    9 o  155.942   1.5823  243.184   4.9341  247.057   7.0496  239.465   6.9084  157.159   2.2428  154.725   2.2325 2.433380 3.164521 
1 1 1    9    4   10 o  259.776   2.1104  674.887   10.960  665.495   15.254  684.912   15.759  257.909   2.9573  261.642   3.0115 -3.733093 4.220767 
1 1 1    9    4   11 o  242.317   2.0098  587.190   9.7362  578.977   13.545  595.970   14.005  240.566   2.8152  244.068   2.8690 -3.502655 4.019552 
1 1 1    9    4   12 o  422.191   3.2834  1784.65   27.725  1787.45   39.246  1781.85   39.171  422.522   4.6443  421.860   4.6426 0.6622620 6.566853 
1 1 1    9    4   13 o  199.371   1.7762  397.088   7.0765  384.781   9.7643  410.704   10.270  196.123   2.4893  202.620   2.5343 -6.497360 3.552407 
1 1 1    9    4   14 o  263.248   2.1461  693.382   11.299  693.424   15.960  693.339   15.999  263.256   3.0313  263.240   3.0389 0.1638794E-01 4.292261 
1 1 1    9    4   15 o  167.509   1.7574  281.614   5.8461  272.425   8.7241  289.104   7.8760  165.017   2.6434  170.002   2.3164 -4.985260 3.514747 
1 1 1    9    4   16 o  387.716   3.0333  1505.01   23.521  1498.51   33.146  1511.60   33.382  386.873   4.2838  388.559   4.2956 -1.685577 6.066560 
1 1 1    9    4   17 o  320.842   2.5470  1030.27   16.344  1036.67   23.221  1023.98   23.007  321.829   3.6076  319.855   3.5965 1.974030 5.094090 
1 1 1    9    4   18 o  716.638   5.5381  5158.54   79.377  5159.82  112.254  5157.25  112.258  716.728   7.8310  716.548   7.8333 0.1792603 11.07629 
1 1 1    9    4   19 o  123.092   1.6805  151.727   4.1321  159.765   5.8297  143.613   5.8577  126.372   2.3066  119.811   2.4446 6.561295 3.360984 
1 1 1    9    4   20 o  267.267   2.1775  714.815   11.639  710.219   16.342  719.547   16.580  266.396   3.0672  268.138   3.0917 -1.742035 4.355031 
1 1 1    9    4   21 o  186.285   1.7114  347.190   6.3759  344.707   8.9862  349.708   9.0478  185.614   2.4207  186.956   2.4198 -1.341812 3.422705 
1 1 1    9    4   22 o  115.385   1.6020  133.054   3.6916  135.900   5.3877  130.536   5.0684  116.545   2.3114  114.225   2.2186 2.320465 3.203903 
1 1 1    9    4   23 o   53.652   2.6967   28.838   2.8927   29.213   4.0581   28.452   4.1245   54.007   3.7571   53.296   3.8694 0.7104111 5.393318 
1 1 1    9    4   24 o  242.080   2.0098  586.548   9.7300  583.482   13.661  589.705   13.862  241.439   2.8291  242.721   2.8555 -1.281952 4.019629 
1 1 1    9    4   25 o  208.559   1.9163  435.544   7.9483  437.155   10.700  433.560   11.872  208.999   2.5599  208.118   2.8522 0.8812408 3.832515 
1 1 1    9    4   26 o  207.120   1.8032  429.200   7.4675  424.296   10.414  434.391   10.714  205.904   2.5288  208.336   2.5713 -2.432312 3.606410 
1 1 1    9    4   27 o  299.317   2.3900  897.133   14.307  902.942   20.315  891.418   20.152  300.278   3.3827  298.356   3.3771 1.921570 4.779906 
1 1 1    9    4   28 o   45.842   3.0870   20.833   2.8135   23.340   4.2695   18.909   3.7407   48.251   4.4243   43.433   4.3063 4.818016 6.174008 
1 1 1    9    4   29 o  143.711   1.5172  206.429   4.3576  212.414   6.3124  200.980   6.0229  145.698   2.1663  141.724   2.1249 3.973770 3.034431 
1 1 1    9    4   30 o   77.564   2.0006   60.450   3.0892   57.461   4.5219   63.067   4.2303   75.754   2.9846   79.374   2.6648 -3.619606 4.001124 
1 1 1    9    4   31 o  384.614   3.0075  1483.37   23.135  1485.21   32.735  1481.53   32.700  384.853   4.2529  384.375   4.2537 0.4777222 6.015032 
1 1 1    9    4   32 o  209.088   1.9003  438.246   7.9073  443.617   10.700  431.784   11.737  210.514   2.5414  207.662   2.8260 2.851944 3.800670 
1 1 1    9    4   33 o  288.917   2.3094  835.990   13.342  826.917   18.647  845.507   19.097  287.314   3.2451  290.520   3.2868 -3.205231 4.618816 
1 1 1    9    4   34 o  193.324   1.6995  373.800   6.5672  365.718   9.1007  382.580   9.4860  191.147   2.3806  195.501   2.4261 -4.353409 3.398955 
1 1 1    9    4   35 o  224.855   1.8790  506.180   8.4493  503.992   11.866  508.431   12.034  224.364   2.6444  225.347   2.6701 -0.9832458 3.757947 
1 1 1    9    4   36 o  193.318   1.6917  373.893   6.5388  382.481   9.3929  365.818   9.1082  195.470   2.4026  191.167   2.3823 4.303589 3.383480 
1 1 1    9    4   37 o   76.047   1.7938   57.927   2.7262   57.252   3.9198   58.559   3.7941   75.616   2.5919   76.479   2.4805 -0.8628922 3.587595 
1 1 1    9    4   38 o  224.979   1.8772  506.850   8.4462  510.984   11.994  502.783   11.897  225.889   2.6548  224.068   2.6547 1.820160 3.754337 
1 1 1    9    4   39 o   80.509   1.7112   64.802   2.7512   69.954   3.9654   60.021   3.8203   83.592   2.3719   77.426   2.4670 6.165543 3.422301 
1 1 1    9    4   40 o  105.921   1.4785  112.252   3.1310  113.649   4.4989  110.940   4.3601  106.559   2.1110  105.283   2.0707 1.275642 2.957001 
1 1 1    9    4   41 o   61.994   2.0647   38.485   2.5585   40.395   3.6596   36.658   3.5784   63.500   2.8816   60.488   2.9579 3.011707 4.129483 
1 1 1    9    4   42 o  101.833   1.5041  103.795   3.0630  106.265   4.3563  101.380   4.3074  103.032   2.1141  100.635   2.1401 2.397667 3.008235 
1 1 1    9    4   43 o  138.753   1.4859  192.705   4.1232  191.547   5.7944  193.893   5.8684  138.331   2.0944  139.175   2.1083 -0.8435669 2.971770 
1 1 1    9    4   44 o  156.391   1.5243  244.788   4.7671  250.080   6.8022  239.681   6.6828  158.052   2.1519  154.730   2.1595 3.321686 3.048617 
1 1 1    9    4   45 o   97.535   1.5563   95.147   3.0342   92.228   4.2074   98.311   4.3799   95.978   2.1919   99.091   2.2100 -3.113609 3.112646 
1 1 1    9    4   46 o   83.410   1.7119   69.665   2.8546   66.815   4.0106   72.592   4.0638   81.679   2.4551   85.141   2.3865 -3.461403 3.423896 
1 1 1    9    4   47 o  171.937   1.6036  295.936   5.5138  301.024   7.8722  291.037   7.7251  173.387   2.2701  170.487   2.2656 2.899979 3.207257 
1 1 1    9    4   48 o  102.317   1.5698  104.813   3.2122  105.960   4.5746  103.698   4.5114  102.869   2.2235  101.766   2.2166 1.103165 3.139640 
1 1 1    9    4   49 o  109.045   1.5270  119.053   3.3302  119.534   4.7269  118.579   4.6926  109.263   2.1631  108.826   2.1560 0.4367065 3.054072 
1 1 1    9    4   50 o   47.929   2.7550   23.115   2.6353   21.675   3.7584   24.507   3.6962   46.449   4.0457   49.408   3.7405 -2.958691 5.509922 
1 1 1    9    4   51 o  139.603   1.5263  195.137   4.2610  197.635   6.0822  192.730   5.9712  140.480   2.1648  138.727   2.1521 1.753052 3.052557 
1 1 1    9    4   52 f  105.355   1.5598  111.188   3.2856  111.634   4.5908  110.720   4.7042  105.574   2.1742  105.136   2.2372 0.4378204 3.119680 
1 1 1    9    4   53 o  169.819   1.6240  288.884   5.5152  286.832   7.7301  291.011   7.8713  169.207   2.2842  170.432   2.3092 -1.224716 3.248097 
1 1 1    9    4   54 o   50.588   2.5285   25.720   2.5558   24.307   3.5994   27.157   3.6297   49.180   3.6594   51.995   3.4904 -2.815285 5.057087 
1 1 1    9    4   55 o   85.043   1.7098   72.481   2.9078   71.849   4.0771   73.136   4.1484   84.667   2.4077   85.420   2.4282 -0.7537613 3.419559 
1 1 1    9    4   56 o   75.844   1.9254   57.693   2.9191   57.250   4.0575   58.169   4.2028   75.545   2.6855   76.143   2.7598 -0.5976791 3.850726 
1 1 1    9    4   57 o   59.626   2.2400   35.635   2.6679   33.553   3.6713   37.964   3.8836   57.785   3.1767   61.467   3.1591 -3.682022 4.480078 
1 1 1    9    4   58 o   74.870   1.9334   56.242   2.8936   55.558   4.0196   56.978   4.1689   74.401   2.7013   75.340   2.7668 -0.9383698 3.866791 
1 1 1    9    4   59 f   56.408   2.5033   32.175   2.8050   27.925   3.9702   36.411   3.9634   52.646   3.7706   60.169   3.2936 -7.522675 5.006523 
1 1 1    9    4   60 o   97.335   1.6954   94.973   3.2982   92.209   4.5637   97.995   4.7720   95.857   2.3805   98.814   2.4146 -2.956337 3.390751 
1 1 1    9    4   61 o  154.832   1.6061  240.527   4.9733  241.504   7.0171  239.541   7.0497  155.150   2.2614  154.514   2.2812 0.6362762 3.212156 
1 1 1    9    4   62 f   40.370   3.4061   16.714   2.7219   18.900   3.7843   14.370   3.9179   43.187   4.3813   37.554   5.2164 5.632881 6.812247 
1 1 1    9    4   63 o   36.035   3.9176   13.292   2.8224   13.670   4.0566   12.937   3.9295   36.530   5.5523   35.540   5.5282 0.9899025 7.835150 
1 1 1    9    4   64 o   20.881   5.4090   3.7781   2.9898   4.8917   4.1487   2.5747   4.3125   22.333   7.6765   19.430   7.6224 2.903139 10.81804 
1 1 1    9    4   65 f   65.109   2.4893   42.880   3.2394   40.736   4.5305   45.122   4.6337   63.433   3.5710   66.784   3.4691 -3.350674 4.978672 
1 1 1    9    4   66 o   24.872   5.3713   6.4203   3.1306   9.6684   4.3802   3.0285   4.4761   29.666   7.3991   20.078   7.7883 9.588270 10.74263 
1 1 1    9    4   67 o   15.190   4.8916  -2.5200   3.2954  -1.4967   4.5622  -3.6363   4.7652   15.748   7.0424   14.632   6.7907 1.115801 9.783106 
1 1 1    9    4   68 o   72.109   2.4632   52.767   3.5501   53.022   4.9387   52.493   5.1067   72.310   3.4149   71.908   3.5509 0.4020462 4.926486 
1 1 1    9    4   69 o   88.947   2.1397   80.086   3.8039   80.595   5.2934   79.544   5.4699   89.260   2.9652   88.634   3.0857 0.6256866 4.279448 
1 1 1    9    4   70 o   16.164   5.0782  -1.1805   3.3095  -0.1514   4.5664  -2.3189   4.8031   16.808   7.3028   15.521   7.0583 1.286883 10.15631 
1 1 1    9    4   71 o   75.787   2.3465   58.398   3.5527   59.938   4.9522   56.764   5.0996   76.851   3.2220   74.722   3.4124 2.129234 4.693101 
1 1 1    9    4   72 o   63.166   2.6482   40.762   3.3420   42.587   4.7052   38.904   4.7478   64.629   3.6401   61.702   3.8473 2.926807 5.296448 
1 1 1    9    4   73 o   29.399   5.4079   9.6026   3.2522   7.4265   4.4892   12.006   4.7178   25.930   7.9244   32.868   7.3611 -6.938818 10.81587 
1 1 1    9    4   74 o   48.465   3.4366   24.628   3.2763   28.911   4.5666   20.085   4.7032   53.042   4.3047   43.888   5.3582 9.154423 6.873201 
1 1 1    9    4   75 o  122.723   1.7961  152.146   4.4072  152.587   6.1674  151.686   6.3003  122.920   2.5087  122.526   2.5710 0.3935928 3.592158 
1 1 1    9    4   76 o  121.691   1.8604  149.814   4.5275  152.385   6.4469  147.311   6.3598  122.724   2.6266  120.659   2.6355 2.065117 3.720836 
1 1 1    9    4   77 o   17.075   5.3645  -1.5438   3.7625   1.2160   5.3509  -4.2427   5.2916   19.092   8.0879   15.058   7.0497 4.033943 10.72905 
1 1 1    9    4   78 f   48.304   4.7909   25.625   4.3960   32.093   6.2840   19.426   6.1519   55.113   5.7010   41.495   7.7013 13.61771 9.581846 
1 1 1    9    4   79 o   31.739   7.1981   11.288   5.8837   2.8231   8.3732   19.544   8.2694   23.591   10.060   39.888   10.298 -16.29667 14.39620 
1 1 1    9    4   80 o   26.664   8.3134   2.9337   8.1778   1.6925   10.010   5.4245   14.180   24.276   10.678   29.051   12.745 -4.775440 16.62680 
1 1 1    9    4   81 o   64.717   8.9392   56.613   11.145   56.006   15.395   57.281   16.155   64.757   12.330   64.678   12.946 0.7906342E-01 17.87842 
1 1 1    9    4   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    4   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    5    0 o  144.248   2.2275  208.617   6.4125  213.504   8.9310  203.417   9.2130  146.002   3.0615  142.493   3.2365 0.000000 0.000000 
1 1 1    9    5    1 o  145.269   1.7429  204.313   4.8873  187.074   6.0534  236.586   8.2827  136.756   2.2132  153.782   2.6930 -17.02582 3.485769 
1 1 1    9    5    2 o  601.804   4.6450  3630.59   55.907  3623.00   78.886  3638.25   79.245  601.174   6.5610  602.434   6.5770 -1.260254 9.289995 
1 1 1    9    5    3 o  320.880   2.5354  1030.34   16.270  1025.24   22.874  1035.57   23.148  320.076   3.5732  321.684   3.5980 -1.607117 5.070785 
1 1 1    9    5    4 o   95.739   1.7653   91.632   3.3782   87.431   4.7171   96.054   4.8404   93.487   2.5229   97.990   2.4698 -4.502739 3.530569 
1 1 1    9    5    5 o  357.462   2.8000  1278.96   20.018  1279.28   28.314  1278.64   28.305  357.507   3.9599  357.417   3.9596 0.8999634E-01 5.599984 
1 1 1    9    5    6 o  240.590   2.3181  579.185   11.154  575.659   15.724  582.757   15.825  239.853   3.2778  241.327   3.2788 -1.474152 4.636220 
1 1 1    9    5    7 o  219.684   1.8622  482.604   8.1793  490.472   11.750  475.206   11.393  221.419   2.6532  217.948   2.6137 3.471710 3.724407 
1 1 1    9    5    8 o  185.864   1.6978  345.491   6.3103  350.930   9.0144  340.264   8.8364  187.298   2.4064  184.430   2.3956 2.867859 3.395553 
1 1 1    9    5    9 o  200.638   1.9035  403.373   7.5683  407.570   10.074  397.935   11.468  201.844   2.4954  199.432   2.8751 2.412491 3.806996 
1 1 1    9    5   10 o  409.755   3.1902  1680.92   26.141  1665.82   36.636  1696.59   37.312  407.883   4.4910  411.627   4.5322 -3.744263 6.380488 
1 1 1    9    5   11 f  247.165   2.0406  610.797   10.082  624.826   14.539  597.800   13.994  249.896   2.9089  244.434   2.8625 5.461975 4.081130 
1 1 1    9    5   12 o  221.045   1.8777  488.848   8.3008  489.919   11.719  487.768   11.759  221.289   2.6479  220.802   2.6629 0.4868927 3.755312 
1 1 1    9    5   13 o  147.739   1.6011  218.223   4.7292  222.639   6.8039  214.095   6.5780  149.184   2.2804  146.294   2.2482 2.889923 3.202267 
1 1 1    9    5   14 o  256.134   2.0991  656.460   10.753  654.866   15.139  658.082   15.274  255.821   2.9590  256.448   2.9781 -0.6264038 4.198157 
1 1 1    9    5   15 o  225.163   1.9098  507.181   8.5995  501.838   12.048  512.731   12.278  223.955   2.6898  226.371   2.7120 -2.416504 3.819690 
1 1 1    9    5   16 o  261.720   2.1336  685.240   11.165  695.479   16.017  675.562   15.572  263.620   3.0379  259.821   2.9967 3.799530 4.267209 
1 1 1    9    5   17 o   56.313   2.6386   31.734   2.9507   37.034   4.2657   26.871   4.0859   60.823   3.5067   51.803   3.9437 9.020290 5.277253 
1 1 1    9    5   18 o  132.053   1.5782  174.168   4.1638  180.749   6.0604  168.283   5.7303  134.411   2.2544  129.694   2.2092 4.716629 3.156401 
1 1 1    9    5   19 o  161.414   1.6075  260.679   5.1894  258.098   7.3243  263.280   7.3534  160.611   2.2801  162.216   2.2666 -1.604797 3.215016 
1 1 1    9    5   20 o  104.076   1.6438  108.385   3.4204  112.377   4.8582  104.462   4.8163  105.977   2.2921  102.175   2.3569 3.801636 3.287652 
1 1 1    9    5   21 o  105.179   1.6378  110.632   3.4442  113.499   4.9446  107.929   4.8002  106.502   2.3214  103.856   2.3110 2.645844 3.275566 
1 1 1    9    5   22 o  100.521   1.8661  102.450   3.6600  107.834   4.7573   94.641   5.7291  103.810   2.2914   97.232   2.9461 6.577667 3.732266 
1 1 1    9    5   23 o  193.288   1.7208  373.874   6.6523  375.166   9.4021  372.580   9.4135  193.622   2.4279  192.953   2.4393 0.6691742 3.441687 
1 1 1    9    5   24 o  255.189   2.0864  651.909   10.648  651.864   15.022  651.954   15.097  255.181   2.9433  255.197   2.9579 -0.1625061E-01 4.172784 
1 1 1    9    5   25 o  202.435   1.7547  410.116   7.1041  409.852   10.020  410.382   10.074  202.370   2.4756  202.500   2.4874 -0.1300659 3.509348 
1 1 1    9    5   26 o  163.528   1.5805  267.071   5.1628  277.879   7.5333  257.499   7.0896  166.641   2.2603  160.416   2.2098 6.224701 3.161030 
1 1 1    9    5   27 o  143.400   1.5053  205.758   4.3170  204.573   6.0805  206.962   6.1300  142.984   2.1263  143.816   2.1312 -0.8321991 3.010506 
1 1 1    9    5   28 o   66.629   2.0182   44.446   2.6879   42.447   3.7779   46.494   3.8251   65.111   2.9011   68.147   2.8065 -3.035767 4.036426 
1 1 1    9    5   29 o   72.093   1.8675   52.031   2.6926   52.065   3.7970   51.996   3.8189   72.118   2.6325   72.069   2.6495 0.4853058E-01 3.734948 
1 1 1    9    5   30 o  140.580   1.4828  197.730   4.1686  199.992   5.9521  195.554   5.8401  141.368   2.1052  139.792   2.0888 1.576462 2.965653 
1 1 1    9    5   31 o  237.479   1.9516  564.648   9.2691  567.633   13.164  561.712   13.054  238.102   2.7644  236.857   2.7556 1.244232 3.903221 
1 1 1    9    5   32 o   63.619   2.0994   40.871   2.6481   45.738   3.6795   35.642   3.8140   67.588   2.7220   59.650   3.1970 7.938023 4.198864 
1 1 1    9    5   33 o   86.764   1.6502   75.198   2.8561   83.193   4.1338   67.895   3.9508   91.170   2.2671   82.358   2.3986 8.812241 3.300394 
1 1 1    9    5   34 o   80.851   1.6852   65.375   2.7234   68.515   3.9132   62.425   3.7925   82.733   2.3650   78.969   2.4013 3.764183 3.370339 
1 1 1    9    5   35 o  147.959   1.4941  219.108   4.4213  219.509   6.2352  218.702   6.2701  148.095   2.1051  147.822   2.1208 0.2732086 2.988231 
1 1 1    9    5   36 o  216.616   1.8166  469.743   7.8689  475.854   11.247  463.882   11.014  217.994   2.5796  215.237   2.5585 2.757401 3.633207 
1 1 1    9    5   37 o  365.844   2.8632  1342.80   20.949  1344.34   29.648  1341.27   29.606  366.053   4.0496  365.635   4.0486 0.4177856 5.726325 
1 1 1    9    5   38 o  168.053   1.6557  283.083   5.5440  287.112   7.5501  278.370   8.1669  169.360   2.2290  166.745   2.4489 2.615082 3.311455 
1 1 1    9    5   39 o   84.918   1.6696   72.193   2.8351   72.374   4.0475   72.020   3.9724   85.022   2.3803   84.815   2.3418 0.2064743 3.339125 
1 1 1    9    5   40 o  118.349   1.4681  140.156   3.4742  142.475   4.9738  137.946   4.8550  119.304   2.0845  117.393   2.0678 1.910912 2.936161 
1 1 1    9    5   41 o   44.341   2.8553   19.732   2.5315   20.353   3.6027   19.125   3.5579   45.032   4.0001   43.649   4.0756 1.383091 5.710609 
1 1 1    9    5   42 o  159.689   1.5394  255.254   4.9162  258.915   6.9993  251.689   6.9067  160.819   2.1761  158.559   2.1779 2.259964 3.078808 
1 1 1    9    5   43 o   54.495   2.3848   29.807   2.5966   28.463   3.6891   31.128   3.6554   53.272   3.4625   55.718   3.2802 -2.446323 4.769559 
1 1 1    9    5   44 o  115.400   1.4936  133.310   3.4468  132.785   4.8305  133.854   4.9196  115.169   2.0971  115.630   2.1273 -0.4605331 2.987205 
1 1 1    9    5   45 o  116.938   1.4913  136.902   3.4877  138.629   4.9322  135.175   4.9324  117.676   2.0957  116.200   2.1224 1.476578 2.982678 
1 1 1    9    5   46 o  134.324   1.4871  180.602   3.9944  178.675   5.5907  182.610   5.7092  133.593   2.0924  135.055   2.1137 -1.461502 2.974189 
1 1 1    9    5   47 o   40.213   3.1242   16.258   2.5121   16.401   3.5233   16.110   3.5826   40.395   4.3611   40.030   4.4748 0.3647614 6.248442 
1 1 1    9    5   48 o   84.129   1.7011   70.859   2.8578   65.614   3.9936   76.363   4.0913   80.937   2.4671   87.322   2.3427 -6.385216 3.402183 
1 1 1    9    5   49 o  105.886   1.5485  112.254   3.2789  113.945   4.6764  110.618   4.5989  106.670   2.1920  105.102   2.1878 1.568642 3.096986 
1 1 1    9    5   50 o  101.001   1.5898  102.197   3.2107   99.922   4.5474  104.458   4.5339   99.878   2.2765  102.124   2.2198 -2.245995 3.179588 
1 1 1    9    5   51 o   67.690   1.9701   45.975   2.6640   48.547   3.7677   43.403   3.7672   69.590   2.7071   65.790   2.8630 3.799454 3.940197 
1 1 1    9    5   52 o   27.678   4.4113   8.0996   2.6134   13.073   3.6647   2.9534   3.7279   35.991   5.0912   19.365   7.2054 16.62614 8.822541 
1 1 1    9    5   53 o  187.976   1.7145  354.125   6.4454  353.627   9.0603  354.635   9.1710  187.844   2.4116  188.107   2.4377 -0.2631531 3.429067 
1 1 1    9    5   54 o   30.570   4.2764   9.6369   2.5628   7.7479   3.5263   11.752   3.7311   27.066   6.5709   34.075   5.4748 -7.009607 8.552814 
1 1 1    9    5   55 o   49.655   2.7026   24.886   2.6756   22.923   3.8164   26.784   3.7521   47.708   3.9998   51.601   3.6356 -3.892887 5.405163 
1 1 1    9    5   56 o   96.237   1.6432   92.835   3.1623   91.355   4.4274   94.377   4.5182   95.454   2.3191   97.019   2.3285 -1.565201 3.286380 
1 1 1    9    5   57 o  115.445   1.6028  133.265   3.6946  127.735   5.0499  139.635   5.4196  112.878   2.2369  118.011   2.2962 -5.133072 3.205660 
1 1 1    9    5   58 o   53.794   2.6611   29.653   2.8112   34.746   3.8849   24.055   4.0730   58.772   3.3051   48.816   4.1717 9.955872 5.322280 
1 1 1    9    5   59 o  130.572   1.6136  170.934   4.2121  167.168   5.8538  174.977   6.0653  129.085   2.2674  132.060   2.2964 -2.975113 3.227204 
1 1 1    9    5   60 o   22.724   5.1429   5.1681   2.7430   7.0274   3.7665   3.0684   4.0025   25.690   7.0991   19.759   7.4433 5.931423 10.28587 
1 1 1    9    5   61 o   45.736   3.1385   21.166   2.8674   19.834   3.9623   22.630   4.1549   44.223   4.4799   47.250   4.3967 -3.027206 6.277008 
1 1 1    9    5   62 o   95.407   1.8395   91.513   3.5098   91.038   4.9312   92.000   4.9967   95.159   2.5910   95.656   2.6118 -0.4972992 3.678994 
1 1 1    9    5   63 o  111.722   1.7388  125.492   3.8848  126.200   5.4686  124.772   5.5197  112.045   2.4404  111.400   2.4774 0.6447830 3.477506 
1 1 1    9    5   64 o   91.447   1.9841   84.266   3.6287   83.135   5.1143   85.412   5.1494   90.827   2.8154   92.067   2.7965 -1.240463 3.968270 
1 1 1    9    5   65 o   81.197   2.1554   66.579   3.4997   65.925   4.8963   67.262   5.0041   80.794   3.0301   81.600   3.0662 -0.8060074 4.310841 
1 1 1    9    5   66 o   63.355   2.6311   40.729   3.3317   38.800   4.6392   42.784   4.7877   61.798   3.7535   64.911   3.6879 -3.112961 5.262101 
1 1 1    9    5   67 o   50.098   3.3496   25.736   3.3513   23.882   4.6477   27.744   4.8369   48.198   4.8215   51.998   4.6510 -3.800522 6.699199 
1 1 1    9    5   68 f   72.183   2.4747   52.929   3.5721   51.911   5.0038   53.986   5.1010   71.476   3.5004   72.891   3.4991 -1.414635 4.949335 
1 1 1    9    5   69 o   28.848   5.5522   9.2782   3.4255   12.527   4.8187   5.9592   4.8706   33.648   7.3626   24.048   8.3126 9.600807 11.10433 
1 1 1    9    5   70 o   72.882   2.4470   53.980   3.5640   52.940   4.9266   55.122   5.1623   72.163   3.4135   73.602   3.5069 -1.438896 4.893929 
1 1 1    9    5   71 o   58.270   2.9664   34.802   3.4553   33.637   4.7935   36.061   4.9850   57.260   4.1858   59.280   4.2046 -2.020340 5.932894 
1 1 1    9    5   72 o   43.521   3.8592   19.786   3.3446   17.978   4.7714   21.534   4.6895   41.463   5.7539   45.579   5.1444 -4.116055 7.718319 
1 1 1    9    5   73 o   84.897   2.1763   73.080   3.6951   73.773   5.2536   72.401   5.1982   85.295   3.0797   84.499   3.0759 0.7955399 4.352664 
1 1 1    9    5   74 o   67.893   2.6066   47.057   3.5382   47.621   5.0826   46.526   4.9285   68.274   3.7222   67.512   3.6501 0.7621841 5.213235 
1 1 1    9    5   75 o   38.685   4.6583   16.253   3.5303   15.597   4.9371   16.940   5.0501   37.559   6.8242   39.811   6.3426 -2.251312 9.316546 
1 1 1    9    5   76 o   40.752   5.0749   18.448   3.9810   21.120   5.4741   15.448   5.8001   44.654   6.1295   36.851   8.0899 7.802807 10.14971 
1 1 1    9    5   77 o   28.464   6.6506   7.1589   4.9612   0.3150   6.4869   16.804   7.7008   19.795   8.6522   37.133   10.102 -17.33792 13.30117 
1 1 1    9    5   78 o   33.933   7.1745   14.246   6.0976   21.851   7.9903   3.6401   9.4356   42.792   9.5770   25.074   10.685 17.71780 14.34905 
1 1 1    9    5   79 o   49.117   6.6021   25.721   5.5378   23.113   6.3313   34.212   11.424   46.125   6.8632   52.109   11.280 -5.983898 13.20418 
1 1 1    9    5   80 o   49.770   7.4192   27.532   7.3852   27.532   7.3852  ?   ?    49.770   7.4192  ?   ?       ?      ? 
1 1 1    9    5   81 o   41.529   12.061   24.454   10.609   24.454   10.609  ?   ?    41.529   12.061  ?   ?       ?      ? 
1 1 1    9    5   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    5   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    6    0 o  116.445   2.6558  135.508   5.9801  133.787   7.5533  138.397   9.7892  115.506   3.2755  117.384   4.1814 0.000000 0.000000 
1 1 1    9    6    1 o  428.314   3.3338  1837.37   28.558  1842.76   40.507  1832.05   40.267  428.937   4.7218  427.691   4.7075 1.246399 6.667568 
1 1 1    9    6    2 o  187.598   1.6979  352.004   6.3699  357.342   9.0871  346.848   8.9317  188.996   2.4040  186.201   2.3984 2.795868 3.395855 
1 1 1    9    6    3 o  284.133   2.2792  807.909   12.952  807.528   18.276  808.293   18.357  284.066   3.2169  284.199   3.2296 -0.1337280 4.558348 
1 1 1    9    6    4 o  149.556   1.5971  223.742   4.7768  222.837   6.7174  224.669   6.7942  149.250   2.2504  149.862   2.2668 -0.6118927 3.194169 
1 1 1    9    6    5 o  199.080   1.7564  396.400   6.9919  401.993   10.002  391.056   9.7777  200.452   2.4949  197.707   2.4728 2.744720 3.512734 
1 1 1    9    6    6 o  226.878   1.9096  515.017   8.6647  514.523   12.280  515.507   12.227  226.769   2.7077  226.987   2.6934 -0.2174530 3.819152 
1 1 1    9    6    7 o  130.035   1.5774  169.083   4.1012  175.120   5.8613  163.292   5.7404  132.308   2.2150  127.761   2.2466 4.546974 3.154879 
1 1 1    9    6    8 o  217.692   1.8582  474.069   8.0896  481.489   11.530  466.876   11.353  219.370   2.6279  216.015   2.6279 3.354492 3.716416 
1 1 1    9    6    9 o  256.424   2.0976  657.690   10.754  669.201   15.457  646.892   14.971  258.596   2.9886  254.252   2.9441 4.344070 4.195217 
1 1 1    9    6   10 o  137.885   1.5701  190.035   4.3279  196.842   6.2264  183.671   6.0199  140.271   2.2194  135.498   2.2214 4.773972 3.140150 
1 1 1    9    6   11 o  192.144   1.7300  369.215   6.6468  378.421   9.5194  360.457   9.2850  194.480   2.4474  189.808   2.4459 4.672119 3.460085 
1 1 1    9    6   12 o   42.928   3.3852   18.455   2.9046   17.576   4.0580   19.379   4.1594   41.879   4.8450   43.977   4.7290 -2.098366 6.770360 
1 1 1    9    6   13 o  125.322   1.5702  156.939   3.9332  163.990   5.6744  150.419   5.4566  128.028   2.2161  122.616   2.2251 5.412193 3.140389 
1 1 1    9    6   14 o  193.342   1.7225  373.865   6.6587  380.821   9.5650  367.323   9.2752  195.086   2.4515  191.599   2.4205 3.486954 3.445069 
1 1 1    9    6   15 o  101.336   1.6562  102.698   3.3555  104.897   4.8198  100.629   4.6744  102.388   2.3537  100.284   2.3306 2.104019 3.312311 
1 1 1    9    6   16 o  100.037   1.6704  100.142   3.3409  103.663   4.7431   96.675   4.7067  101.783   2.3300   98.291   2.3943 3.492134 3.340894 
1 1 1    9    6   17 o   78.841   1.9111   62.210   3.0132   62.525   4.2897   61.904   4.2335   79.038   2.7137   78.645   2.6915 0.3928757 3.822137 
1 1 1    9    6   18 o   45.498   3.0092   20.756   2.7365   19.934   3.8736   21.576   3.8665   44.596   4.3430   46.401   4.1665 -1.804890 6.018385 
1 1 1    9    6   19 o  204.191   1.7680  417.198   7.2190  420.630   10.308  413.896   10.113  205.014   2.5140  203.367   2.4864 1.646011 3.535904 
1 1 1    9    6   20 o  286.603   2.2926  822.434   13.141  826.724   18.679  818.229   18.490  287.342   3.2503  285.864   3.2341 1.478302 4.585164 
1 1 1    9    6   21 o  119.007   1.7033  139.999   3.9756  133.410   5.0906  150.301   6.3655  115.468   2.2043  122.546   2.5972 -7.077591 3.406530 
1 1 1    9    6   22 o  127.314   1.5037  162.180   3.8273  162.266   5.4915  162.098   5.3371  127.346   2.1561  127.282   2.0966 0.6375122E-01 3.007414 
1 1 1    9    6   23 o  130.320   1.5055  169.792   3.9222  175.268   5.6479  164.690   5.4511  132.348   2.1337  128.292   2.1245 4.055954 3.011011 
1 1 1    9    6   24 o  287.677   2.2945  828.817   13.201  829.308   18.675  828.327   18.664  287.762   3.2448  287.592   3.2449 0.1703491 4.588944 
1 1 1    9    6   25 o   52.415   2.5467   27.620   2.6420   32.773   3.7872   22.735   3.6874   57.201   3.3104   47.628   3.8710 9.573067 5.093494 
1 1 1    9    6   26 o  118.271   1.4955  139.978   3.5375  140.728   5.0049  139.229   5.0007  118.588   2.1102  117.954   2.1198 0.6338501 2.991035 
1 1 1    9    6   27 o  170.732   1.5796  291.405   5.3900  300.105   7.8042  283.469   7.4533  173.165   2.2534  168.299   2.2143 4.865479 3.159248 
1 1 1    9    6   28 o  192.101   1.6762  369.325   6.4396  372.845   9.1714  365.902   9.0438  193.003   2.3760  191.198   2.3650 1.804840 3.352399 
1 1 1    9    6   29 o  188.826   1.6586  356.869   6.2635  356.124   8.8061  357.632   8.9108  188.627   2.3343  189.024   2.3571 -0.3972778 3.317294 
1 1 1    9    6   30 o   77.382   1.7475   59.933   2.7037   57.944   3.7989   61.974   3.8487   76.081   2.4966   78.684   2.4457 -2.602921 3.494943 
1 1 1    9    6   31 o  132.454   1.4507  175.525   3.8423  177.923   5.4963  173.234   5.3733  133.338   2.0610  131.570   2.0420 1.767654 2.901310 
1 1 1    9    6   32 o  158.874   1.5064  252.414   4.7839  246.789   6.6307  258.520   6.9088  157.031   2.1113  160.717   2.1494 -3.686630 3.012838 
1 1 1    9    6   33 o  161.275   1.5146  260.331   4.8851  260.403   6.8788  260.258   6.9386  161.298   2.1323  161.252   2.1515 0.4611206E-01 3.029150 
1 1 1    9    6   34 o  178.712   1.5886  319.707   5.6778  319.811   7.9987  319.601   8.0608  178.742   2.2375  178.682   2.2556 0.6025696E-01 3.177152 
1 1 1    9    6   35 o  102.224   1.4860  104.560   3.0377  106.419   4.3394  102.774   4.2537  103.114   2.1042  101.333   2.0989 1.781143 2.971988 
1 1 1    9    6   36 o  151.950   1.4813  231.017   4.5009  227.299   6.2921  234.913   6.4411  150.698   2.0876  153.201   2.1022 -2.502487 2.962667 
1 1 1    9    6   37 o  126.672   1.4329  160.594   3.6301  161.993   5.1506  159.214   5.1171  127.220   2.0243  126.124   2.0286 1.096184 2.865809 
1 1 1    9    6   38 o  191.614   1.6599  367.598   6.3610  370.297   9.0466  364.958   8.9458  192.309   2.3521  190.919   2.3428 1.390305 3.319827 
1 1 1    9    6   39 o   93.028   1.5609   86.624   2.9038   88.755   4.1331   84.547   4.0805   94.158   2.1948   91.898   2.2201 2.260216 3.121870 
1 1 1    9    6   40 o   93.052   1.5609   86.691   2.9047   87.745   4.1017   85.631   4.1140   93.620   2.1906   92.483   2.2242 1.136314 3.121801 
1 1 1    9    6   41 o  168.655   1.5520  284.775   5.2348  289.166   7.4243  280.433   7.3821  169.949   2.1843  167.361   2.2054 2.587723 3.104024 
1 1 1    9    6   42 o   95.683   1.5463   91.697   2.9567   96.252   4.1911   87.183   4.1717   98.052   2.1372   93.314   2.2353 4.738632 3.092591 
1 1 1    9    6   43 o   48.099   2.6213   23.150   2.5040   19.570   3.4432   27.167   3.6479   44.155   3.8991   52.043   3.5047 -7.888298 5.242675 
1 1 1    9    6   44 o  185.552   1.6408  344.789   6.0885  345.841   8.5683  343.716   8.6532  185.840   2.3053  185.265   2.3354 0.5752258 3.281521 
1 1 1    9    6   45 o   48.342   2.9151   24.177   2.7347   18.964   4.0716   28.462   3.6914   43.420   4.6886   53.264   3.4652 -9.843346 5.830101 
1 1 1    9    6   46 o  210.210   1.7891  442.641   7.5217  443.962   10.639  441.320   10.636  210.525   2.5267  209.896   2.5336 0.6283569 3.578201 
1 1 1    9    6   47 o  162.660   1.5662  264.964   5.0951  266.981   7.1932  262.932   7.2179  163.283   2.2027  162.037   2.2272 1.245438 3.132462 
1 1 1    9    6   48 f   86.305   1.6843   74.631   2.9068   73.858   4.1371   75.384   4.0849   85.862   2.4092   86.748   2.3545 -0.8863144 3.368617 
1 1 1    9    6   49 o   81.655   1.7224   66.815   2.8124   65.985   3.9920   67.633   3.9628   81.150   2.4597   82.160   2.4116 -1.010254 3.444701 
1 1 1    9    6   50 o   56.703   2.2881   32.274   2.5946   32.616   3.6558   31.926   3.6831   57.009   3.2063   56.398   3.2653 0.6103325 4.576297 
1 1 1    9    6   51 o   85.548   1.7301   73.333   2.9597   72.573   4.1487   74.122   4.2237   85.096   2.4376   85.999   2.4557 -0.9023666 3.460110 
1 1 1    9    6   52 o  114.613   1.5317  131.586   3.5108  129.680   4.9360  133.538   4.9945  113.772   2.1692  115.453   2.1630 -1.680824 3.063363 
1 1 1    9    6   53 o   75.465   1.8635   57.116   2.8124   57.771   3.9904   56.468   3.9644   75.896   2.6289   75.034   2.6418 0.8619385 3.726919 
1 1 1    9    6   54 f   90.814   1.6606   82.687   3.0160   82.031   4.2665   83.342   4.2640   90.453   2.3584   91.175   2.3383 -0.7220078 3.321128 
1 1 1    9    6   55 o   61.145   2.2390   37.701   2.7280   39.614   3.7653   35.588   3.9580   62.799   2.9979   59.491   3.3265 3.307720 4.478059 
1 1 1    9    6   56 o   63.393   2.2297   40.471   2.8211   42.900   3.9554   37.957   4.0247   65.346   3.0265   61.441   3.2752 3.904476 4.459483 
1 1 1    9    6   57 o   37.429   3.6009   14.194   2.6924   13.315   3.7215   15.159   3.9002   36.211   5.1387   38.648   5.0458 -2.437550 7.201769 
1 1 1    9    6   58 o   83.345   1.8788   69.778   3.1313   71.336   4.4410   68.237   4.4159   84.274   2.6349   82.417   2.6790 1.856728 3.757593 
1 1 1    9    6   59 o   95.732   1.7289   91.907   3.3056   90.180   4.5403   93.854   4.8222   94.784   2.3951   96.681   2.4939 -1.896385 3.457718 
1 1 1    9    6   60 o   67.169   2.2764   45.497   3.0525   42.159   4.2988   48.892   4.3352   64.665   3.3239   69.673   3.1111 -5.008049 4.552734 
1 1 1    9    6   61 o  164.756   1.6918  272.662   5.5740  278.606   7.9559  266.933   7.8116  166.520   2.3889  162.992   2.3963 3.528137 3.383641 
1 1 1    9    6   62 o   97.264   1.8441   95.101   3.5839   89.549   4.9939  100.996   5.1464   94.330   2.6470  100.197   2.5682 -5.866402 3.688112 
1 1 1    9    6   63 o   73.275   2.2844   54.266   3.3474   54.982   4.7222   53.542   4.7456   73.768   3.2007   72.782   3.2602 0.9860535 4.568739 
1 1 1    9    6   64 o   82.131   2.1800   68.166   3.5786   71.337   5.0848   65.053   5.0373   84.040   3.0252   80.222   3.1396 3.817833 4.359935 
1 1 1    9    6   65 o   62.996   2.7017   40.450   3.3946   43.153   4.7527   37.635   4.8503   65.196   3.6449   60.795   3.9890 4.401161 5.403489 
1 1 1    9    6   66 o   34.688   5.0652   13.225   3.3991   14.765   4.8131   11.692   4.8009   36.892   6.7765   32.485   7.5302 4.407040 10.13038 
1 1 1    9    6   67 o   37.042   4.8148   14.966   3.4425   18.728   4.8827   11.247   4.8544   42.360   5.7633   31.724   7.7145 10.63591 9.629585 
1 1 1    9    6   68 o   62.660   2.7627   40.030   3.4609   39.410   4.8143   40.694   4.9787   62.169   3.8719   63.151   3.9419 -0.9817085 5.525440 
1 1 1    9    6   69 o   73.759   2.3761   55.281   3.5044   54.561   4.8951   56.039   5.0192   73.273   3.3403   74.245   3.3801 -0.9715652 4.752147 
1 1 1    9    6   70 o  110.974   1.8849  124.413   4.1828  123.395   5.8541  125.475   5.9786  110.518   2.6485  111.430   2.6827 -0.9126205 3.769780 
1 1 1    9    6   71 o   37.029   4.6700   14.752   3.3672   12.809   4.7000   16.801   4.8265   34.062   7.1293   39.995   6.0339 -5.932987 9.339953 
1 1 1    9    6   72 o   26.887   5.7482   8.1023   3.3630   7.2701   4.7583   8.9329   4.7539   25.662   8.2129   28.113   8.0447 -2.450676 11.49643 
1 1 1    9    6   73 o   21.922   5.7854   4.5004   3.3984   4.4701   4.6546   4.5351   4.9734   21.740   8.0588   22.104   8.3029 -0.3643932 11.57078 
1 1 1    9    6   74 o   25.964   6.1397   7.5290   3.7466   7.8647   5.0382   7.1136   5.6037   26.382   8.4518   25.547   8.9080 0.8352165 12.27942 
1 1 1    9    6   75 o   28.247   6.2473   9.1295   4.1056   11.971   5.5188   5.6082   6.1437   32.229   8.4561   24.265   9.1984 7.963827 12.49465 
1 1 1    9    6   76 o   49.344   4.7782   25.737   4.6662   22.206   6.1035   30.704   7.2387   45.373   6.7259   53.316   6.7886 -7.942791 9.556309 
1 1 1    9    6   77 o   22.305   8.6307   4.4471   5.4898   4.4471   5.4898  ?   ?    22.305   8.6307  ?   ?       ?      ? 
1 1 1    9    6   78 o   80.197   4.2858   66.477   6.8742   66.477   6.8742  ?   ?    80.197   4.2858  ?   ?       ?      ? 
1 1 1    9    6   79 f   17.205   8.0192  -4.0684   6.7370  -4.0684   6.7370  ?   ?    17.205   8.0192  ?   ?       ?      ? 
1 1 1    9    6   80 o   67.718   6.8276   51.058   9.2469   51.058   9.2469  ?   ?    67.718   6.8276  ?   ?       ?      ? 
1 1 1    9    6   81 o   30.569   13.950   8.7616   19.118   8.7616   19.118  ?   ?    30.569   13.950  ?   ?       ?      ? 
1 1 1    9    6   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    7    0 o   16.880   7.1095   3.2331   4.1085   2.8308   6.3330   3.5255   5.3988   16.904   10.270   16.856   9.8337 0.000000 0.000000 
1 1 1    9    7    1 o   86.075   1.8613   74.127   3.2037   75.075   4.5786   73.217   4.4844   86.615   2.6431   85.536   2.6213 1.078293 3.722546 
1 1 1    9    7    2 o   85.707   1.9004   73.456   3.2521   67.780   4.5328   79.476   4.6686   82.296   2.7540   89.118   2.6194 -6.821449 3.800715 
1 1 1    9    7    3 o  114.895   1.7172  130.874   3.8994  124.662   5.0858  139.735   6.0740  111.621   2.2781  118.168   2.5701 -6.546974 3.434416 
1 1 1    9    7    4 o  260.484   2.2884  676.009   11.731  661.541   15.208  697.261   18.432  257.084   2.9578  263.884   3.4925 -6.800476 4.576716 
1 1 1    9    7    5 o  406.793   3.4329  1654.94   27.557  1684.14   42.763  1634.20   36.038  409.772   5.2179  403.813   4.4622 5.959229 6.865705 
1 1 1    9    7    6 o  219.556   2.0093  482.898   8.7436  479.349   13.262  485.626   11.629  218.828   3.0302  220.283   2.6396 -1.455170 4.018657 
1 1 1    9    7    7 o  116.139   1.9284  137.924   4.2785  124.528   7.0079  145.885   5.4022  111.529   3.1417  120.748   2.2370 -9.219452 3.856757 
1 1 1    9    7    8 o  213.216   2.1104  454.867   8.9968  445.933   12.546  464.325   12.909  211.062   2.9721  215.369   2.9969 -4.306702 4.220709 
1 1 1    9    7    9 o  208.699   1.9506  434.108   8.0139  446.177   12.570  425.844   10.402  211.117   2.9769  206.282   2.5213 4.835739 3.901206 
1 1 1    9    7   10 o  103.189   1.6332  106.526   3.3701  104.161   4.7311  108.961   4.8016  102.026   2.3186  104.351   2.3007 -2.324715 3.266347 
1 1 1    9    7   11 o  112.146   1.7820  125.308   3.9144  128.570   6.2355  123.187   5.0286  113.336   2.7509  110.955   2.2661 2.381622 3.564061 
1 1 1    9    7   12 o  142.726   1.7051  203.448   4.7951  206.188   7.4744  201.531   6.2511  143.533   2.6037  141.920   2.2023 1.613373 3.410213 
1 1 1    9    7   13 o  192.080   1.8661  366.974   7.0336  380.822   11.170  357.877   9.0539  195.049   2.8635  189.110   2.3938 5.938736 3.732258 
1 1 1    9    7   14 o  138.171   1.6920  189.617   4.5682  197.607   7.3529  184.595   5.8298  140.514   2.6164  135.828   2.1460 4.686279 3.383975 
1 1 1    9    7   15 o  234.909   1.9485  552.250   9.1532  547.011   12.824  557.691   13.069  233.774   2.7428  236.043   2.7683 -2.269089 3.896973 
1 1 1    9    7   16 o  167.363   1.5882  280.093   5.3142  273.418   7.3935  287.228   7.6436  165.302   2.2364  169.424   2.2558 -4.122360 3.176429 
1 1 1    9    7   17 o  139.069   1.5255  193.388   4.2414  187.107   5.9142  200.038   6.0860  136.746   2.1625  141.393   2.1522 -4.646820 3.050936 
1 1 1    9    7   18 o  219.223   1.8458  481.007   8.0928  478.161   11.404  483.895   11.486  218.569   2.6088  219.876   2.6120 -1.306564 3.691633 
1 1 1    9    7   19 o  182.428   1.6462  333.000   6.0052  335.610   8.5857  330.500   8.4025  183.127   2.3442  181.729   2.3118 1.397766 3.292372 
1 1 1    9    7   20 o  197.331   1.7185  389.669   6.7814  393.711   9.6759  385.766   9.5070  198.336   2.4393  196.326   2.4212 2.010223 3.436923 
1 1 1    9    7   21 o   82.688   1.8071   68.176   2.9824   74.267   4.3667   62.852   4.0830   86.137   2.5348   79.239   2.5763 6.897377 3.614212 
1 1 1    9    7   22 o  141.513   1.5166  200.158   4.2886  206.063   6.2247  194.822   5.9169  143.497   2.1689  139.530   2.1203 3.966675 3.033138 
1 1 1    9    7   23 o  152.992   1.5203  234.159   4.6509  238.404   6.6573  230.112   6.5002  154.346   2.1566  151.639   2.1433 2.707230 3.040525 
1 1 1    9    7   24 o  168.279   1.5748  283.349   5.2994  286.714   7.5729  280.121   7.4185  169.257   2.2371  167.301   2.2171 1.956207 3.149634 
1 1 1    9    7   25 o  175.363   1.6057  307.497   5.6283  315.851   8.1334  299.820   7.7966  177.645   2.2892  173.081   2.2523 4.564636 3.211447 
1 1 1    9    7   26 o  111.418   1.6173  123.208   3.5531  130.259   5.5740  118.382   4.6114  114.074   2.4431  108.762   2.1200 5.311554 3.234668 
1 1 1    9    7   27 o  122.843   1.4986  150.999   3.6814  153.664   5.2380  148.397   5.1752  123.914   2.1136  121.771   2.1250 2.142761 2.997116 
1 1 1    9    7   28 o   91.857   1.6265   84.502   2.9850   89.161   4.2295   79.879   4.2133   94.383   2.2406   89.331   2.3583 5.051918 3.252957 
1 1 1    9    7   29 o  134.763   1.4708  181.676   3.9632  186.567   5.6726  177.012   5.5393  136.534   2.0774  132.992   2.0826 3.542221 2.941519 
1 1 1    9    7   30 o  123.475   1.6573  151.836   4.0821  165.051   6.0346  140.688   5.5426  128.402   2.3499  118.547   2.3377 9.854095 3.314651 
1 1 1    9    7   31 o  337.436   2.6519  1141.62   17.894  1155.01   25.593  1128.81   25.028  339.367   3.7707  335.505   3.7298 3.861359 5.303743 
1 1 1    9    7   32 o  150.225   1.5857  226.102   4.7317  227.663   6.3439  224.145   7.1034  150.819   2.1032  149.631   2.3737 1.187744 3.171365 
1 1 1    9    7   33 o  152.934   1.7989  228.011   5.1223  250.979   9.2941  217.991   6.1388  158.287   2.9358  147.581   2.0798 10.70576 3.597867 
1 1 1    9    7   34 o  148.858   1.4800  221.795   4.4062  222.745   6.2294  220.843   6.2333  149.177   2.0879  148.539   2.0982 0.6387787 2.960046 
1 1 1    9    7   35 o  133.594   1.4508  178.480   3.8746  184.343   5.5836  173.035   5.3809  135.708   2.0572  131.480   2.0463 4.227646 2.901616 
1 1 1    9    7   36 o   72.030   1.8401   51.912   2.6494   50.413   3.6725   53.539   3.8260   70.948   2.5882   73.113   2.6165 -2.165352 3.680296 
1 1 1    9    7   37 o  151.906   1.6161  232.119   4.8792  242.859   6.6378  219.495   7.1965  155.758   2.1308  148.053   2.4304 7.704727 3.232201 
1 1 1    9    7   38 o  132.063   1.4671  174.582   3.8750  175.920   5.4967  173.260   5.4636  132.566   2.0732  131.560   2.0765 1.006348 2.934231 
1 1 1    9    7   39 o   87.435   1.6461   76.451   2.8765   73.852   3.9769   79.301   4.1655   85.880   2.3154   88.990   2.3404 -3.110283 3.292219 
1 1 1    9    7   40 o   25.758   4.7663   6.9468   2.4849   6.5592   3.4629   7.3584   3.5679   25.047   6.7567   26.469   6.7242 -1.421652 9.532511 
1 1 1    9    7   41 o   42.266   3.0727   18.007   2.5886   19.357   3.6194   16.593   3.7036   43.904   4.1220   40.629   4.5579 3.274811 6.145348 
1 1 1    9    7   42 o   97.789   1.5529   95.745   3.0369   96.146   4.3179   95.352   4.2722   97.991   2.2032   97.587   2.1889 0.4043350 3.105717 
1 1 1    9    7   43 o   82.911   1.6890   68.848   2.8005   69.664   3.9631   68.035   3.9581   83.402   2.3759   82.419   2.4012 0.9824905 3.377945 
1 1 1    9    7   44 o   45.858   2.7647   21.097   2.5345   21.933   3.6454   20.314   3.5263   46.738   3.8998   44.978   3.9200 1.759922 5.529493 
1 1 1    9    7   45 o  166.694   1.5563  278.243   5.1884  280.478   7.3715  276.050   7.3041  167.357   2.2023  166.031   2.1996 1.326019 3.112642 
1 1 1    9    7   46 o  171.937   1.5803  296.098   5.4341  296.741   7.6569  295.445   7.7134  172.127   2.2242  171.748   2.2456 0.3790283 3.160640 
1 1 1    9    7   47 o   87.164   1.6632   76.148   2.8974   75.119   4.1585   77.118   4.0391   86.588   2.4013   87.740   2.3017 -1.151779 3.326313 
1 1 1    9    7   48 o   63.916   2.1296   41.076   2.7051   46.956   3.8618   35.412   3.7904   68.429   2.8217   59.403   3.1904 9.026417 4.259195 
1 1 1    9    7   49 o   52.802   2.4819   28.041   2.6176   27.104   3.7568   28.924   3.6491   51.937   3.6167   53.668   3.3997 -1.730412 4.963758 
1 1 1    9    7   50 f   77.816   1.8077   60.749   2.8114   62.433   3.9411   59.004   4.0116   78.919   2.4969   76.712   2.6147 2.207039 3.615458 
1 1 1    9    7   51 o  129.602   1.4984  168.293   3.8838  169.023   5.4675  167.549   5.5178  129.888   2.1047  129.317   2.1334 0.5709991 2.996876 
1 1 1    9    7   52 o   46.472   2.8420   21.766   2.6343   19.726   3.6889   23.889   3.7632   44.236   4.1695   48.708   3.8630 -4.471886 5.683982 
1 1 1    9    7   53 o   66.814   2.0273   44.829   2.7080   45.049   3.7817   44.598   3.8795   66.986   2.8228   66.641   2.9107 0.3448029 4.054651 
1 1 1    9    7   54 o   71.290   1.9933   51.022   2.8413   49.390   3.9961   52.690   4.0408   70.135   2.8489   72.446   2.7888 -2.311211 3.986688 
1 1 1    9    7   55 o   84.247   1.7637   71.250   2.9704   68.916   4.2067   73.570   4.1948   82.866   2.5383   85.628   2.4494 -2.762497 3.527371 
1 1 1    9    7   56 o   78.005   1.8742   61.086   2.9229   62.314   4.2042   59.938   4.0664   78.761   2.6690   77.250   2.6320 1.511063 3.748431 
1 1 1    9    7   57 o   37.970   3.6136   14.659   2.7437   14.288   3.8627   15.038   3.8978   37.479   5.1532   38.461   5.0673 -0.9819069 7.227243 
1 1 1    9    7   58 o   73.485   2.0586   54.322   3.0254   54.961   4.2992   53.695   4.2581   73.913   2.9083   73.056   2.9143 0.8574448 4.117162 
1 1 1    9    7   59 o   55.807   2.5676   31.509   2.8618   32.307   3.9771   30.651   4.1212   56.560   3.5158   55.055   3.7428 1.504478 5.135129 
1 1 1    9    7   60 o   50.424   3.0006   26.010   2.9932   30.311   4.2294   21.695   4.2365   54.697   3.8662   46.152   4.5897 8.545464 6.001123 
1 1 1    9    7   61 o   48.364   3.1159   23.918   3.0018   25.809   4.1912   21.926   4.3014   50.383   4.1594   46.344   4.6407 4.038429 6.231864 
1 1 1    9    7   62 o   26.663   5.3485   7.6388   3.1211   10.646   4.4384   4.6969   4.3898   31.187   7.2473   22.140   7.8679 9.047674 10.69710 
1 1 1    9    7   63 o   44.488   3.5986   20.342   3.1984   21.733   4.6083   19.048   4.4426   45.973   5.0119   43.003   5.1654 2.970505 7.197281 
1 1 1    9    7   64 o   48.333   3.3675   24.103   3.2384   25.920   4.4854   22.124   4.6803   50.324   4.4565   46.341   5.0498 3.982258 6.735068 
1 1 1    9    7   65 o   29.429   5.3467   9.6509   3.2561   6.5591   4.5972   12.763   4.6124   24.743   8.0833   34.116   7.0006 -9.372965 10.69338 
1 1 1    9    7   66 o   32.239   5.0340   11.477   3.3333   16.908   4.7462   6.1908   4.6824   40.220   5.9002   24.258   8.1579 15.96202 10.06795 
1 1 1    9    7   67 o   46.694   3.5272   22.562   3.2650   18.888   4.5360   26.511   4.7032   42.640   5.3189   50.747   4.6340 -8.106304 7.054444 
1 1 1    9    7   68 o   56.963   2.9852   33.356   3.3953   34.555   4.7291   32.080   4.8778   58.072   4.0717   55.853   4.3667 2.219288 5.970496 
1 1 1    9    7   69 o   67.213   2.6677   46.085   3.5852   47.416   5.0876   44.771   5.0531   68.192   3.7304   66.233   3.8146 1.958366 5.335433 
1 1 1    9    7   70 o   42.231   4.1848   18.651   3.5261   16.996   4.8400   20.524   5.1475   40.207   6.0190   44.255   5.8157 -4.048462 8.369594 
1 1 1    9    7   71 o   40.206   4.3855   17.067   3.5212   15.914   4.8478   18.354   5.1231   38.754   6.2546   41.658   6.1490 -2.903816 8.770952 
1 1 1    9    7   72 o   26.644   5.7400   7.8552   3.3524   6.2565   4.5014   9.8461   5.0235   24.005   7.9986   29.284   8.2347 -5.279179 11.47991 
1 1 1    9    7   73 o   42.649   4.0879   19.200   3.3691   19.231   4.2615   19.148   5.5018   42.991   4.9563   42.308   6.5021 0.6827431 8.175756 
1 1 1    9    7   74 o   26.822   6.8647   6.6484   4.0707   5.5415   4.5911   10.717   8.8020   23.060   8.0609   30.585   11.114 -7.525045 13.72939 
1 1 1    9    7   75 o   49.220   5.2340   25.384   5.1523   25.384   5.1523  ?   ?    49.220   5.2340  ?   ?       ?      ? 
1 1 1    9    7   76 o   53.672   6.8030   32.003   5.1652   31.116   5.6174   36.855   13.139   54.491   5.1545   52.852   12.592 1.638786 13.60602 
1 1 1    9    7   77 o   22.560   9.0523   4.0754   6.2219   4.0754   6.2219  ?   ?    22.560   9.0523  ?   ?       ?      ? 
1 1 1    9    7   78 o   41.668   9.2049   21.213   7.4660   21.213   7.4660  ?   ?    41.668   9.2049  ?   ?       ?      ? 
1 1 1    9    7   79 o   35.144   13.411   18.487   13.132   18.487   13.132  ?   ?    35.144   13.411  ?   ?       ?      ? 
1 1 1    9    7   80 o   35.724   14.915   21.987   17.770   21.987   17.770  ?   ?    35.724   14.915  ?   ?       ?      ? 
1 1 1    9    7   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    8    0 o  108.196   2.9822  116.364   5.6536  120.581   11.131  114.898   6.5633  109.365   5.1126  107.027   3.0718 0.000000 0.000000 
1 1 1    9    8    1 o  264.998   2.1474  703.012   11.381  706.412   16.171  699.675   16.019  265.632   3.0439  264.364   3.0297 1.268311 4.294750 
1 1 1    9    8    2 o  231.689   1.9341  537.270   8.9618  540.149   12.742  534.452   12.607  232.303   2.7424  231.076   2.7279 1.227097 3.868153 
1 1 1    9    8    3 o   89.688   1.8256   80.507   3.2747   80.880   4.6324   80.134   4.6300   89.896   2.5765   89.481   2.5871 0.4156952 3.651258 
1 1 1    9    8    4 o  176.602   1.6366  311.952   5.7787  307.080   8.0466  317.142   8.3042  175.180   2.2967  178.024   2.3323 -2.844986 3.273289 
1 1 1    9    8    5 o   62.875   2.8839   40.813   3.4331   35.628   5.6720   43.811   4.3129   59.605   4.7580   66.146   3.2602 -6.541218 5.767773 
1 1 1    9    8    6 o   54.772   2.6739   30.102   2.9199   33.006   4.1442   27.241   4.1146   57.403   3.6097   52.141   3.9456 5.262146 5.347738 
1 1 1    9    8    7 o  118.659   1.5684  140.844   3.7214  137.078   5.2163  144.749   5.3108  117.043   2.2284  120.274   2.2078 -3.230942 3.136869 
1 1 1    9    8    8 o  109.761   1.6067  120.560   3.5264  120.300   5.0335  120.810   4.9419  109.644   2.2954  109.878   2.2488 -0.2338486 3.213398 
1 1 1    9    8    9 o  170.065   1.7377  288.895   5.8474  293.205   8.9785  285.720   7.7056  171.155   2.6229  168.975   2.2801 2.180038 3.475425 
1 1 1    9    8   10 o  270.544   2.3559  731.490   12.579  742.431   19.502  723.696   16.461  272.241   3.5818  268.847   3.0614 3.394440 4.711813 
1 1 1    9    8   11 o  188.101   1.9322  354.027   7.2664  359.981   10.440  348.432   10.120  189.633   2.7527  186.569   2.7121 3.063934 3.864319 
1 1 1    9    8   12 o   75.828   1.9724   57.544   2.9907   58.426   4.2827   56.704   4.1781   76.395   2.8030   75.261   2.7757 1.133308 3.944807 
1 1 1    9    8   13 o  193.472   1.8357  374.411   7.0173  376.398   10.809  372.964   9.2258  193.901   2.7873  193.043   2.3896 0.8577728 3.671361 
1 1 1    9    8   14 o   90.672   2.1720   82.611   3.9091   84.855   5.2582   79.839   5.8447   92.061   2.8558   89.282   3.2732 2.779274 4.343912 
1 1 1    9    8   15 o  271.234   2.1818  735.822   11.826  715.516   16.318  758.281   17.162  267.302   3.0523  275.166   3.1184 -7.863586 4.363630 
1 1 1    9    8   16 o  131.355   1.5154  172.287   3.9767  163.277   5.4791  182.316   5.7807  127.734   2.1447  134.977   2.1414 -7.242371 3.030742 
1 1 1    9    8   17 o  201.211   1.7400  405.031   7.0001  396.690   9.7528  413.894   10.053  199.076   2.4495  203.345   2.4720 -4.269119 3.480076 
1 1 1    9    8   18 o   46.203   3.0208   21.407   2.7908   21.537   3.9948   21.283   3.9004   46.338   4.3104   46.067   4.2334 0.2714424 6.041679 
1 1 1    9    8   19 o   84.956   1.9229   72.478   3.2441   74.230   4.3672   70.322   4.8459   86.112   2.5358   83.801   2.8913 2.311028 3.845749 
1 1 1    9    8   20 o  360.613   3.0572  1301.22   21.755  1285.11   28.447  1323.92   33.763  358.017   3.9728  363.208   4.6478 -5.190887 6.114394 
1 1 1    9    8   21 o  128.472   1.6156  163.545   4.1081  154.508   5.3749  176.240   6.3707  124.253   2.1629  132.691   2.4006 -8.438774 3.231236 
1 1 1    9    8   22 o   53.515   2.6723   29.154   2.7978   22.301   3.9696   35.919   3.9439   47.153   4.2092   59.877   3.2933 -12.72412 5.344505 
1 1 1    9    8   23 o   33.829   4.2009   11.737   2.7713   10.743   3.9502   12.699   3.8889   32.114   6.3769   35.544   5.4705 -3.429737 8.401855 
1 1 1    9    8   24 o   74.094   1.9730   55.007   2.9212   54.146   4.2017   55.813   4.0641   73.530   2.8572   74.658   2.7218 -1.127960 3.946100 
1 1 1    9    8   25 o  181.547   1.7607  329.254   6.3236  325.147   8.3261  334.854   9.7210  180.227   2.3099  182.867   2.6579 -2.640488 3.521400 
1 1 1    9    8   26 o   99.812   1.7141   99.734   3.3957   99.682   4.5306   99.801   5.1294   99.790   2.2701   99.835   2.5690 -0.4508209E-01 3.428250 
1 1 1    9    8   27 o   79.972   1.8368   64.041   2.9345   60.036   4.1167   68.179   4.1842   77.427   2.6584   82.517   2.5354 -5.089958 3.673603 
1 1 1    9    8   28 o  113.139   1.6480  127.068   3.6793  121.922   4.7840  134.519   5.7564  110.367   2.1673  115.911   2.4831 -5.544495 3.295943 
1 1 1    9    8   29 o   21.506   5.0335   4.1663   2.6311   6.3828   3.7797   2.0825   3.6647   24.873   7.1914   18.139   7.0449 6.734306 10.06707 
1 1 1    9    8   30 o   80.410   1.8071   64.736   2.9048   61.948   4.0789   67.605   4.1376   78.652   2.5930   82.169   2.5178 -3.516258 3.614237 
1 1 1    9    8   31 o  162.497   1.6684  262.812   5.3462  255.409   6.9554  273.500   8.3575  159.732   2.1772  165.262   2.5286 -5.530426 3.336737 
1 1 1    9    8   32 o   90.463   1.7121   81.855   3.0928   75.646   4.3018   88.498   4.4498   86.914   2.4748   94.013   2.3666 -7.099075 3.424203 
1 1 1    9    8   33 o   82.058   1.9343   67.905   3.1460   71.566   4.2475   63.455   4.6825   84.536   2.5122   79.580   2.9420 4.956085 3.868687 
1 1 1    9    8   34 o  246.941   2.1777  608.476   10.589  596.426   13.750  626.037   16.599  243.994   2.8176  249.888   3.3212 -5.894119 4.355406 
1 1 1    9    8   35 o  150.705   1.5267  227.333   4.6008  225.263   6.4342  229.499   6.5812  150.004   2.1447  151.406   2.1734 -1.401825 3.053378 
1 1 1    9    8   36 o  196.106   1.6997  384.922   6.6636  378.221   9.2648  392.102   9.5911  194.341   2.3836  197.871   2.4236 -3.529404 3.399337 
1 1 1    9    8   37 o  178.949   1.6232  320.616   5.8092  324.102   8.2616  317.206   8.1700  179.911   2.2960  177.986   2.2951 1.924240 3.246445 
1 1 1    9    8   38 o   62.822   2.1713   39.564   2.7278   38.989   3.8664   40.133   3.8491   62.366   3.0997   63.278   3.0414 -0.9114265 4.342639 
1 1 1    9    8   39 o  164.553   1.5399  271.118   5.0677  274.149   7.1686  268.090   7.1650  165.473   2.1661  163.632   2.1894 1.841064 3.079807 
1 1 1    9    8   40 o  147.024   1.4773  216.401   4.3439  218.612   6.1699  214.229   6.1168  147.769   2.0877  146.280   2.0908 1.488861 2.954611 
1 1 1    9    8   41 o   36.919   3.8850   14.520   2.6084   21.235   3.7405   8.1650   3.6391   45.979   4.0676   27.859   6.6202 18.12041 7.769942 
1 1 1    9    8   42 o  140.808   1.4728  198.367   4.1460  205.468   5.9506  191.669   5.7798  143.255   2.0769  138.360   2.0887 4.894943 2.945526 
1 1 1    9    8   43 o   82.007   1.7286   67.375   2.8346   69.162   4.0206   65.609   3.9968   83.089   2.4195   80.924   2.4695 2.165100 3.457193 
1 1 1    9    8   44 o   32.365   4.1597   11.099   2.5669   15.158   3.6376   7.0741   3.6227   38.794   4.6884   25.935   6.8725 12.85850 8.319415 
1 1 1    9    8   45 o   98.957   1.5279   98.036   3.0233  100.643   4.3282   95.551   4.2248  100.242   2.1589   97.673   2.1628 2.569130 3.055864 
1 1 1    9    8   46 o   88.058   1.6222   77.570   2.8548   81.448   4.1283   74.015   3.9519   90.164   2.2893   85.951   2.2989 4.213333 3.244403 
1 1 1    9    8   47 o  129.850   1.4568  168.885   3.7827  172.652   5.3590  165.145   5.3401  131.295   2.0408  128.405   2.0794 2.889786 2.913555 
1 1 1    9    8   48 o  126.332   1.4685  159.856   3.7100  163.323   5.2736  156.458   5.2204  127.689   2.0650  124.975   2.0886 2.714622 2.937068 
1 1 1    9    8   49 o  112.596   1.4809  126.784   3.3315  134.473   4.8250  119.779   4.6056  115.854   2.0824  109.339   2.1061 6.515106 2.961726 
1 1 1    9    8   50 o   67.779   1.9587   46.137   2.6517   43.305   3.7415   48.996   3.7588   65.681   2.8482   69.877   2.6896 -4.196533 3.917440 
1 1 1    9    8   51 o   32.572   3.8047   10.759   2.4777   10.896   3.5581   10.630   3.4524   32.769   5.4290   32.375   5.3319 0.3940048 7.609419 
1 1 1    9    8   52 o   32.542   4.0772   11.046   2.5716   12.743   3.6056   9.2895   3.6689   35.465   5.0833   29.619   6.3760 5.846327 8.154380 
1 1 1    9    8   53 o   47.924   2.7158   23.192   2.5990   23.872   3.6116   22.461   3.7431   48.668   3.7104   47.181   3.9667 1.486679 5.431580 
1 1 1    9    8   54 o   26.131   4.7228   7.3105   2.5583   9.7950   3.5895   4.7455   3.6472   30.426   6.1140   21.835   7.1998 8.590565 9.445534 
1 1 1    9    8   55 f  102.579   1.6063  105.487   3.2935  103.100   4.5635  108.082   4.7580  101.372   2.2509  103.786   2.2922 -2.413979 3.212571 
1 1 1    9    8   56 f   40.039   3.4495   16.536   2.7070   20.076   3.8053   12.909   3.8515   44.518   4.2740   35.560   5.4156 8.957993 6.898956 
1 1 1    9    8   57 o   44.251   3.0902   19.892   2.7331   20.408   3.8332   19.360   3.8980   44.849   4.2735   43.653   4.4647 1.195545 6.180319 
1 1 1    9    8   58 o   22.981   5.3402   5.3751   2.8452   4.7498   4.0062   6.0114   4.0414   22.005   7.5454   23.957   7.5590 -1.952164 10.68044 
1 1 1    9    8   59 o   88.245   1.8895   78.424   3.3339   79.742   4.6895   77.078   4.7407   89.003   2.6345   87.487   2.7094 1.515816 3.779042 
1 1 1    9    8   60 o   70.497   2.2720   50.249   3.2023   51.762   4.5346   48.744   4.5230   71.566   3.1681   69.428   3.2573 2.138130 4.543923 
1 1 1    9    8   61 o   45.925   3.3644   21.624   3.0810   21.614   4.1999   21.637   4.5338   45.957   4.5694   45.893   4.9395 0.6338120E-01 6.728882 
1 1 1    9    8   62 o  102.415   1.8413  105.779   3.7693  109.062   5.3032  102.428   5.3585  104.039   2.5487  100.791   2.6582 3.247437 3.682628 
1 1 1    9    8   63 o   19.793   5.5167   2.7476   3.2381   3.5918   4.5385   1.8724   4.6213   20.719   7.8908   18.868   7.7117 1.851536 11.03334 
1 1 1    9    8   64 o   30.255   5.3490   10.169   3.2279   9.5377   4.4370   10.879   4.7048   29.269   7.5361   31.242   7.5931 -1.972544 10.69809 
1 1 1    9    8   65 o   25.420   5.7518   7.0170   3.3230   7.8507   4.6521   6.1485   4.7481   26.631   8.0528   24.208   8.2149 2.422466 11.50354 
1 1 1    9    8   66 o   60.698   2.9183   37.835   3.5286   38.670   4.8153   36.867   5.1856   61.496   3.9151   59.899   4.3287 1.597462 5.836537 
1 1 1    9    8   67 o   69.064   2.5643   48.421   3.5341   45.839   4.8057   51.461   5.2154   67.083   3.5819   71.045   3.6705 -3.962288 5.128615 
1 1 1    9    8   68 o   59.540   2.8885   36.169   3.4283   35.092   4.6369   37.466   5.0917   58.607   3.9559   60.472   4.2100 -1.864944 5.776933 
1 1 1    9    8   69 o   53.569   3.1244   29.500   3.3449   28.643   4.6215   30.443   4.8472   52.766   4.3793   54.372   4.4575 -1.605701 6.248791 
1 1 1    9    8   70 o   50.926   4.5251   30.809   3.5940   33.774   4.1716   22.270   7.0792   57.522   3.6261   44.329   8.2921 13.19327 9.050266 
1 1 1    9    8   71 o   29.138   6.0074   10.335   3.6341   11.526   4.2084   6.8431   7.2063   32.204   6.7503   26.073   9.9392 6.131886 12.01475 
1 1 1    9    8   72 o   31.081   6.4981   11.108   3.9222   11.254   4.4454   10.596   8.3334   31.733   7.1723   30.429   10.838 1.303591 12.99620 
1 1 1    9    8   73 o   37.630   6.5622   16.353   4.2983   16.284   4.8246   16.619   9.4637   39.089   6.1713   36.171   11.583 2.918377 13.12446 
1 1 1    9    8   74 o   20.287   8.1062   3.0578   4.9597   3.0578   4.9597  ?   ?    20.287   8.1062  ?   ?       ?      ? 
1 1 1    9    8   75 o   91.100   4.5521   90.401   5.5948   90.908   6.0325   87.282   14.961   94.463   3.1930   87.736   8.5260 6.726349 9.104295 
1 1 1    9    8   76 o  100.287   3.3604  102.743   6.7401  102.743   6.7401  ?   ?   100.287   3.3604  ?   ?       ?      ? 
1 1 1    9    8   77 o   26.883   10.181   8.5980   7.5210   8.5980   7.5210  ?   ?    26.883   10.181  ?   ?       ?      ? 
1 1 1    9    8   78 o   33.671   12.312   15.817   10.817   15.817   10.817  ?   ?    33.671   12.312  ?   ?       ?      ? 
1 1 1    9    8   79 o   29.706   12.950   10.637   14.454   10.637   14.454  ?   ?    29.706   12.950  ?   ?       ?      ? 
1 1 1    9    8   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9    9    0 o  248.890   2.8872  620.795   14.359  619.515   20.537  622.019   20.084  248.633   4.1326  249.148   4.0329 0.000000 0.000000 
1 1 1    9    9    1 o  201.257   1.7533  405.414   7.0568  403.597   9.9234  407.272   10.037  200.802   2.4709  201.712   2.4880 -0.9108276 3.506514 
1 1 1    9    9    2 o  246.361   2.0270  607.609   9.9861  601.311   13.988  614.154   14.261  245.061   2.8540  247.661   2.8791 -2.600510 4.053969 
1 1 1    9    9    3 o   67.832   2.4630   46.096   3.3397   45.997   4.6464   46.202   4.8037   67.759   3.4286   67.906   3.5370 -0.1470261 4.926064 
1 1 1    9    9    4 o  128.401   1.5405  164.983   3.9560  163.973   5.5701  166.011   5.6194  128.004   2.1757  128.797   2.1815 -0.7925720 3.081034 
1 1 1    9    9    5 o  137.899   1.5464  190.310   4.2648  189.685   6.0510  190.927   6.0119  137.673   2.1976  138.124   2.1763 -0.4510193 3.092805 
1 1 1    9    9    6 o  102.524   1.6588  105.146   3.4003  108.021   4.8760  102.424   4.7443  103.888   2.3468  101.160   2.3449 2.727226 3.317536 
1 1 1    9    9    7 o  142.154   1.6630  203.090   4.6949  194.418   6.9809  210.251   6.3438  139.364   2.5046  144.945   2.1883 -5.580872 3.325912 
1 1 1    9    9    8 o  220.977   1.8613  488.840   8.2259  486.864   11.589  490.846   11.678  220.527   2.6275  221.426   2.6370 -0.8990173 3.722579 
1 1 1    9    9    9 o  131.878   1.5302  173.931   4.0344  178.283   5.8068  169.871   5.6092  133.471   2.1753  130.285   2.1527 3.185959 3.060371 
1 1 1    9    9   10 o  123.049   1.5243  151.523   3.7506  147.891   5.2859  155.206   5.3226  121.564   2.1741  124.535   2.1370 -2.971718 3.048518 
1 1 1    9    9   11 o   57.908   2.5153   33.660   2.9081   32.162   4.1732   35.075   4.0546   56.648   3.6834   59.167   3.4264 -2.518787 5.030675 
1 1 1    9    9   12 o  164.366   1.5681  270.237   5.1535  264.089   7.1856  276.749   7.3951  162.442   2.2117  166.290   2.2236 -3.847275 3.136235 
1 1 1    9    9   13 o  100.988   1.6549  102.122   3.3404   98.022   4.7249  106.219   4.7230   98.959   2.3873  103.018   2.2924 -4.058472 3.309703 
1 1 1    9    9   14 o  199.887   1.8794  395.374   7.3615  378.086   9.4139  422.584   11.810  194.349   2.4219  205.426   2.8746 -11.07719 3.758842 
1 1 1    9    9   15 o  151.666   1.6466  230.494   4.9557  228.149   7.4707  232.337   6.6225  150.968   2.4743  152.365   2.1732 -1.397186 3.293165 
1 1 1    9    9   16 o  228.033   1.9006  519.987   8.6609  505.198   11.957  536.308   12.562  224.629   2.6616  231.436   2.7139 -6.807343 3.801185 
1 1 1    9    9   17 o  236.462   1.9553  558.237   9.2285  534.980   12.575  585.381   13.586  231.146   2.7201  241.779   2.8095 -10.63281 3.910560 
1 1 1    9    9   18 o  119.983   1.6572  143.551   3.9490  139.669   5.2510  148.607   5.9916  118.129   2.2226  121.838   2.4588 -3.709000 3.314468 
1 1 1    9    9   19 o  119.488   1.6361  142.798   3.8831  141.902   5.1888  143.938   5.8543  119.069   2.1789  119.907   2.4412 -0.8371353 3.272159 
1 1 1    9    9   20 o  151.456   1.6383  230.059   4.9386  234.276   6.6977  225.035   7.3110  152.989   2.1890  149.924   2.4382 3.064728 3.276654 
1 1 1    9    9   21 o  123.490   1.6421  152.654   4.0412  152.547   5.4882  152.781   5.9727  123.448   2.2229  123.532   2.4175 -0.8370972E-01 3.284103 
1 1 1    9    9   22 o  111.748   1.5789  124.991   3.5248  117.118   4.9422  133.142   5.0284  108.164   2.2846  115.332   2.1800 -7.167984 3.157797 
1 1 1    9    9   23 o  133.500   1.6103  177.345   4.2600  171.024   5.6113  185.944   6.5449  130.716   2.1464  136.283   2.4012 -5.566895 3.220674 
1 1 1    9    9   24 o   80.936   1.8198   65.671   2.9398   60.759   4.1521   70.609   4.1628   77.893   2.6653   83.978   2.4785 -6.084839 3.639585 
1 1 1    9    9   25 o  111.942   1.5611  125.271   3.4914  117.514   4.8502  133.613   5.0300  108.349   2.2382  115.535   2.1768 -7.186546 3.122203 
1 1 1    9    9   26 o  245.400   2.3106  603.396   11.338  612.041   16.245  595.186   15.831  247.110   3.2871  243.690   3.2482 3.419708 4.621221 
1 1 1    9    9   27 o  133.975   1.8244  181.174   4.6503  175.120   7.8368  184.464   5.7774  132.202   2.9639  135.749   2.1280 -3.546204 3.648744 
1 1 1    9    9   28 o   70.311   2.0777   49.576   2.9186   48.402   4.1938   50.679   4.0643   69.499   3.0172   71.123   2.8572 -1.624153 4.155370 
1 1 1    9    9   29 o  100.957   1.7496  102.297   3.5068  104.072   4.7063  100.082   5.2582  101.953   2.3081   99.962   2.6301 1.991653 3.499240 
1 1 1    9    9   30 o  151.834   1.6516  231.213   4.9855  234.542   6.7207  227.140   7.4342  153.062   2.1954  150.605   2.4681 2.456848 3.303257 
1 1 1    9    9   31 f   95.479   1.8083   92.366   3.3908   85.025   5.1969   97.807   4.4745   92.121   2.8207   98.836   2.2636 -6.715637 3.616675 
1 1 1    9    9   32 o   48.979   2.8691   24.089   2.8103   23.931   3.9884   24.244   3.9604   48.818   4.0850   49.139   4.0298 -0.3214188 5.738136 
1 1 1    9    9   33 o  142.289   1.6378  202.777   4.6165  203.057   6.1237  202.410   7.0265  142.416   2.1499  142.163   2.4713 0.2534027 3.275589 
1 1 1    9    9   34 o   54.337   2.5733   29.623   2.7960   28.887   3.9440   30.366   3.9644   53.657   3.6752   55.017   3.6029 -1.359692 5.146676 
1 1 1    9    9   35 o  132.542   1.6258  174.752   4.2551  168.979   5.5502  182.982   6.6273  129.916   2.1361  135.167   2.4515 -5.250977 3.251557 
1 1 1    9    9   36 o   79.369   1.8536   63.103   2.9378   58.470   4.1134   67.927   4.1971   76.392   2.6923   82.347   2.5484 -5.955132 3.707149 
1 1 1    9    9   37 o  107.698   1.5599  116.087   3.3576  110.113   4.6973  122.327   4.8011  104.864   2.2397  110.532   2.1718 -5.667450 3.119801 
1 1 1    9    9   38 o  136.053   1.6112  185.268   4.3444  184.666   5.7640  186.061   6.6104  135.810   2.1221  136.297   2.4250 -0.4869232 3.222409 
1 1 1    9    9   39 o   34.972   3.9063   12.768   2.5943   9.4585   3.6823   16.030   3.6557   30.024   6.3300   39.919   4.5789 -9.895548 7.812502 
1 1 1    9    9   40 o   28.007   4.6288   8.2712   2.5550   9.5143   3.6281   7.0480   3.5988   30.118   6.2339   25.897   6.8441 4.221216 9.257569 
1 1 1    9    9   41 o   69.382   1.9783   48.282   2.7391   44.206   3.8424   52.494   3.9058   66.397   2.8935   72.367   2.6986 -5.970131 3.956640 
1 1 1    9    9   42 o  195.230   1.6893  381.834   6.5953  378.810   9.2375  384.979   9.4195  194.444   2.3753  196.017   2.4027 -1.572479 3.378664 
1 1 1    9    9   43 o   64.140   2.0517   41.256   2.6281   44.284   3.7545   38.347   3.6801   66.452   2.8250   61.828   2.9761 4.624039 4.103361 
1 1 1    9    9   44 o   40.688   3.1873   16.737   2.5812   18.578   3.6445   14.884   3.6561   42.959   4.2419   38.418   4.7584 4.541180 6.374608 
1 1 1    9    9   45 o   36.298   3.6863   13.805   2.5324   17.042   3.5268   10.358   3.6386   41.134   4.2869   31.461   5.9981 9.673168 7.372530 
1 1 1    9    9   46 o   88.971   1.6065   79.282   2.8575   82.398   4.0935   76.320   3.9907   90.676   2.2572   87.265   2.2865 3.411003 3.212962 
1 1 1    9    9   47 o   88.358   1.5855   78.189   2.8004   81.636   4.0205   74.941   3.9029   90.250   2.2274   86.467   2.2568 3.782425 3.170935 
1 1 1    9    9   48 o   98.380   1.5223   97.014   2.9945   96.661   4.2772   97.354   4.1937   98.202   2.1778   98.558   2.1275 -0.3565445 3.044499 
1 1 1    9    9   49 o   17.507   4.5056   0.8563   2.4641  -3.4970   3.4392   5.4480   3.5321   12.021   5.6378   22.992   7.0296 -10.97128 9.011104 
1 1 1    9    9   50 o   35.061   3.5677   12.468   2.4987   11.749   3.5292   13.190   3.5382   34.034   5.1849   36.088   4.9022 -2.053982 7.135432 
1 1 1    9    9   51 o   20.130   4.9554   3.7452   2.4601   3.0799   3.4553   4.4292   3.5034   19.048   6.9592   21.212   7.0565 -2.163324 9.910850 
1 1 1    9    9   52 f   45.616   2.7677   20.995   2.5240   20.227   3.5154   21.812   3.6260   44.754   3.9275   46.477   3.9009 -1.723423 5.535497 
1 1 1    9    9   53 o   35.220   3.6260   12.659   2.5410   14.148   3.5998   11.179   3.5872   37.327   4.8220   33.114   5.4165 4.213280 7.251925 
1 1 1    9    9   54 o   77.905   1.8292   61.015   2.8484   61.728   3.9763   60.262   4.0824   78.380   2.5365   77.429   2.6362 0.9510880 3.658371 
1 1 1    9    9   55 o   23.248   5.1037   5.6503   2.6258   6.1306   3.6452   5.1323   3.7856   24.041   7.0985   22.455   7.3352 1.585270 10.20749 
1 1 1    9    9   56 o   26.604   4.9181   7.6586   2.7342   10.220   3.8471   5.0446   3.8867   30.863   6.4428   22.345   7.4325 8.518425 9.836233 
1 1 1    9    9   57 o   60.374   2.3767   36.846   2.8690   36.554   4.0044   37.155   4.1126   60.134   3.3296   60.614   3.3924 -0.4798813 4.753387 
1 1 1    9    9   58 o   18.795   5.2104   2.4219   2.8658   1.8525   4.0209   3.0098   4.0855   18.040   7.2610   19.551   7.4748 -1.511406 10.42088 
1 1 1    9    9   59 o   93.543   1.8268   88.202   3.4126   88.978   4.7123   87.346   4.9488   93.997   2.5066   93.090   2.6581 0.9065704 3.653553 
1 1 1    9    9   60 o  108.969   1.7612  119.365   3.8343  114.097   5.2780  125.253   5.5796  106.432   2.4795  111.506   2.5019 -5.074661 3.522460 
1 1 1    9    9   61 o   43.807   3.6416   19.833   3.1770   17.514   4.4192   22.314   4.5705   41.092   5.3771   46.521   4.9123 -5.428898 7.283152 
1 1 1    9    9   62 o   89.104   2.0816   79.852   3.6749   77.216   4.8418   83.434   5.6441   87.436   2.7688   90.772   3.1089 -3.335381 4.163124 
1 1 1    9    9   63 o   15.635   4.9792  -1.7106   3.2764  -1.7921   4.5618  -1.6237   4.7087   15.437   6.9669   15.833   7.1156 -0.3963690 9.958407 
1 1 1    9    9   64 o   67.931   2.5131   47.195   3.3847   48.653   4.5424   45.375   5.0751   69.207   3.2817   66.656   3.8070 2.551422 5.026227 
1 1 1    9    9   65 o   24.693   5.6620   6.4757   3.2502   4.7388   4.4841   8.3983   4.7177   22.026   7.9395   27.360   8.0745 -5.334021 11.32402 
1 1 1    9    9   66 o   71.229   2.8230   50.088   3.5707   48.113   4.1460   55.762   7.0267   68.934   3.0072   73.523   4.7786 -4.589088 5.646063 
1 1 1    9    9   67 f   41.607   4.8078   17.377   3.5469   15.621   4.1457   22.173   6.8510   38.705   5.3554   44.508   7.9862 -5.802414 9.615624 
1 1 1    9    9   68 o   39.202   5.3235   15.311   3.6879   12.858   4.3002   22.132   7.1706   34.273   6.5089   44.132   8.4258 -9.859383 10.64702 
1 1 1    9    9   69 o   69.847   3.1083   45.462   3.9482   39.386   4.5853   62.881   7.7641   62.038   3.6955   77.656   4.9990 -15.61785 6.216665 
1 1 1    9    9   70 o   91.895   2.7008   87.551   4.4069   88.999   5.1876   83.798   8.3529   93.772   2.7661   90.018   4.6396 3.754089 5.401534 
1 1 1    9    9   71 o   48.459   4.9089   23.355   4.2069   21.194   4.8346   30.095   8.5374   44.949   5.3779   51.970   8.2138 -7.020985 9.817762 
1 1 1    9    9   72 o   41.197   6.1979   20.536   4.2922   21.460   4.8917   17.444   8.9479   45.187   5.4128   37.207   11.152 7.980099 12.39578 
1 1 1    9    9   73 o   33.678   6.3085   14.820   4.4559   17.347   5.1398   7.1761   8.9396   40.169   6.3977   27.187   10.875 12.98280 12.61705 
1 1 1    9    9   74 o   95.279   3.4765   79.012   5.2513   70.300   5.7423  123.517   12.979   82.941   3.4617  107.618   6.0301 -24.67653 6.953093 
1 1 1    9    9   75 o   51.342   6.8349   29.306   7.0184   29.306   7.0184  ?   ?    51.342   6.8349  ?   ?       ?      ? 
1 1 1    9    9   76 o   21.896   9.9643  -0.9044   9.6069  -0.9044   9.6069  ?   ?    21.896   9.9643  ?   ?       ?      ? 
1 1 1    9    9   77 o   30.015   12.532   11.538   12.545   11.538   12.545  ?   ?    30.015   12.532  ?   ?       ?      ? 
1 1 1    9    9   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   10    0 o   72.631   2.9109   54.398   4.0489   48.960   6.4606   57.915   5.1958   69.433   4.6960   75.830   3.4412 0.000000 0.000000 
1 1 1    9   10    1 o   26.558   4.9690   7.3705   2.6821   7.7627   3.7886   6.9765   3.7975   27.224   6.9368   25.893   7.1164 1.330576 9.937952 
1 1 1    9   10    2 o   86.419   1.7318   74.761   2.9931   74.797   4.2488   74.725   4.2171   86.439   2.4577   86.398   2.4405 0.4082489E-01 3.463539 
1 1 1    9   10    3 o   27.691   4.8274   7.9685   2.6948   10.309   3.9076   5.8463   3.7213   31.423   6.4395   23.959   7.1936 7.464369 9.654817 
1 1 1    9   10    4 o   87.695   1.7447   76.989   3.0599   75.965   4.3227   78.017   4.3321   87.110   2.4812   88.280   2.4536 -1.169708 3.489477 
1 1 1    9   10    5 o  124.594   1.5287  155.301   3.8082  150.297   5.3299  160.520   5.4431  122.543   2.1747  126.644   2.1490 -4.100639 3.057361 
1 1 1    9   10    6 o   87.129   1.7662   75.976   3.0765   73.002   4.3120   79.060   4.3908   85.392   2.5248   88.866   2.4705 -3.474686 3.532434 
1 1 1    9   10    7 o   68.494   2.1185   47.023   2.8998   45.027   4.1114   49.000   4.0905   67.044   3.0662   69.945   2.9241 -2.900757 4.236978 
1 1 1    9   10    8 o  190.679   1.6854  363.831   6.4262  356.766   8.9796  371.247   9.2004  188.782   2.3783  192.575   2.3888 -3.792465 3.370832 
1 1 1    9   10    9 o   93.565   1.7708   87.721   3.2858   87.082   4.9703   88.217   4.3792   93.255   2.6649   93.875   2.3325 -0.6201401 3.541500 
1 1 1    9   10   10 o   91.638   1.6923   84.066   3.1010   84.211   4.4265   83.926   4.3456   91.714   2.4132   91.561   2.3731 0.1533432 3.384504 
1 1 1    9   10   11 f   99.264   1.6241   98.695   3.2202   92.699   4.5415  104.758   4.5667   96.227   2.3598  102.301   2.2320 -6.073227 3.248148 
1 1 1    9   10   12 o  175.932   1.6089  309.639   5.6591  301.362   7.8828  318.443   8.1292  173.508   2.2716  178.357   2.2789 -4.848846 3.217706 
1 1 1    9   10   13 o  164.180   1.5596  269.831   5.1208  267.879   7.2636  271.760   7.2205  163.588   2.2201  164.771   2.1911 -1.183182 3.119228 
1 1 1    9   10   14 o   41.640   3.5133   17.836   2.8552   14.820   4.2881   20.238   3.8270   38.376   5.5870   44.904   4.2613 -6.528698 7.026584 
1 1 1    9   10   15 o   45.663   3.0560   21.147   2.7613   18.284   4.0011   23.752   3.8156   42.666   4.6889   48.661   3.9206 -5.994701 6.112018 
1 1 1    9   10   16 o   89.818   1.7198   80.741   3.0885   81.778   4.4309   79.762   4.3074   90.377   2.4513   89.258   2.4129 1.119446 3.439607 
1 1 1    9   10   17 o   68.576   2.1088   47.150   2.8885   46.183   4.1669   48.045   4.0077   67.895   3.0687   69.257   2.8933 -1.362732 4.217605 
1 1 1    9   10   18 o  163.312   1.6772  267.143   5.4474  268.304   7.3346  265.716   8.1349  163.717   2.2400  162.906   2.4968 0.8113861 3.354362 
1 1 1    9   10   19 o   69.542   2.0867   48.436   2.9004   48.800   4.1839   48.098   4.0244   69.792   2.9974   69.292   2.9039 0.5001221 4.173362 
1 1 1    9   10   20 o  136.124   1.6282  186.731   4.3999  172.724   6.4743  198.752   5.9977  131.338   2.4647  140.910   2.1282 -9.572128 3.256396 
1 1 1    9   10   21 o  274.113   2.3787  753.629   12.931  755.914   17.222  750.675   19.578  274.635   3.1355  273.591   3.5780 1.044647 4.757439 
1 1 1    9   10   22 o  114.105   1.8433  131.403   4.0826  134.746   5.2185  126.130   6.5548  116.013   2.2491  112.198   2.9211 3.814796 3.686617 
1 1 1    9   10   23 o  256.295   2.2521  656.411   11.396  646.259   14.912  670.663   17.669  253.965   2.9359  258.626   3.4159 -4.660385 4.504212 
1 1 1    9   10   24 o  124.485   1.6455  153.454   4.0546  144.087   5.3029  166.638   6.2912  119.969   2.2101  129.001   2.4384 -9.031601 3.290964 
1 1 1    9   10   25 o  117.373   1.6558  138.990   3.8574  124.781   5.6070  151.758   5.3151  111.623   2.5116  123.123   2.1585 -11.49999 3.311641 
1 1 1    9   10   26 o  147.062   1.6389  216.850   4.7961  219.649   6.4895  213.482   7.1197  148.120   2.1906  146.005   2.4382 2.114273 3.277726 
1 1 1    9   10   27 o  132.507   1.6384  176.131   4.3159  178.861   5.8191  172.793   6.4345  133.660   2.1768  131.353   2.4493 2.307556 3.276833 
1 1 1    9   10   28 o   39.588   3.6114   15.783   2.8534   14.520   4.0102   17.079   4.0610   37.973   5.2803   41.202   4.9282 -3.228336 7.222735 
1 1 1    9   10   29 o   44.769   3.2338   20.432   2.8315   15.527   3.9999   25.360   4.0087   39.278   5.0918   50.260   3.9880 -10.98214 6.467629 
1 1 1    9   10   30 o  115.006   1.6651  132.229   3.8084  130.447   5.1060  134.462   5.7174  114.142   2.2367  115.870   2.4671 -1.727600 3.330113 
1 1 1    9   10   31 o  102.743   1.6486  105.424   3.3797   95.778   4.6599  116.129   4.9090   97.794   2.3825  107.691   2.2792 -9.896767 3.297159 
1 1 1    9   10   32 o   32.615   4.3997   11.111   2.7639   10.444   3.9155   11.773   3.9020   31.584   6.4217   33.646   6.0158 -2.061895 8.799302 
1 1 1    9   10   33 o   68.446   2.1253   46.961   2.9093   47.338   4.1207   46.587   4.1080   68.720   2.9982   68.172   3.0129 0.5475845 4.250524 
1 1 1    9   10   34 o  192.884   1.9508  372.793   7.5253  371.698   10.605  373.904   10.680  192.599   2.7530  193.168   2.7645 -0.5688934 3.901531 
1 1 1    9   10   35 o  162.185   1.7833  263.362   5.7826  269.366   8.3074  257.719   8.0542  163.976   2.5331  160.394   2.5108 3.581680 3.566609 
1 1 1    9   10   36 f   25.215   5.4096   6.4952   2.9381   6.5921   4.5360   6.4251   3.8565   25.515   8.0000   24.915   7.2838 0.5994186 10.81913 
1 1 1    9   10   37 o   20.754   5.2001   3.7030   2.7544   2.3139   3.9102   5.0712   3.8806   18.786   7.2809   22.721   7.4266 -3.934658 10.40028 
1 1 1    9   10   38 o   74.000   1.9775   54.885   2.9260   55.723   4.1930   54.089   4.0852   74.549   2.8122   73.450   2.7809 1.099258 3.955001 
1 1 1    9   10   39 o  122.647   1.5203  150.421   3.7257  141.921   5.1609  159.671   5.3840  119.034   2.1678  126.261   2.1321 -7.227829 3.040624 
1 1 1    9   10   40 o   59.227   2.3428   35.217   2.7751   35.015   3.9106   35.422   3.9386   59.056   3.3109   59.398   3.3154 -0.3426552 4.685550 
1 1 1    9   10   41 o   99.077   1.7594   98.593   3.4583  100.036   4.6260   96.764   5.2070   99.916   2.3149   98.238   2.6502 1.678322 3.518883 
1 1 1    9   10   42 o   53.689   2.5850   29.041   2.7653   32.020   3.9197   26.089   3.9018   56.450   3.4718   50.928   3.8307 5.521725 5.169925 
1 1 1    9   10   43 o  160.748   1.5564  258.767   5.0021  251.865   6.9675  266.106   7.1855  158.538   2.1974  162.957   2.2047 -4.419296 3.112791 
1 1 1    9   10   44 o  185.437   1.7765  345.505   6.5367  339.736   9.8380  350.065   8.7466  184.012   2.6732  186.862   2.3404 -2.849060 3.552937 
1 1 1    9   10   45 o   30.818   4.3606   10.027   2.5931   9.4883   3.7203   10.536   3.6163   29.942   6.3995   31.693   5.9249 -1.750378 8.721149 
1 1 1    9   10   46 o   75.684   1.8525   57.498   2.8026   56.802   4.0156   58.160   3.9132   75.232   2.6688   76.136   2.5699 -0.9039993 3.704991 
1 1 1    9   10   47 o   27.852   4.6048   8.2860   2.5243   7.2525   3.6444   9.2389   3.4996   26.130   6.8790   29.575   6.1234 -3.444958 9.209584 
1 1 1    9   10   48 o   45.409   2.7701   20.938   2.4998   18.785   3.6018   22.940   3.4724   43.114   4.1771   47.704   3.6395 -4.589775 5.540239 
1 1 1    9   10   49 f   32.716   3.9492   11.190   2.4928   13.386   3.5320   9.0099   3.5187   36.313   4.8633   29.120   6.2237 7.193340 7.898462 
1 1 1    9   10   50 f   24.831   4.8038   6.5161   2.5106   8.3760   3.5645   4.6852   3.5366   28.021   6.4839   21.640   7.0898 6.380817 9.607602 
1 1 1    9   10   51 o   58.286   2.1937   34.195   2.5563   32.859   3.5785   35.586   3.6530   57.121   3.1323   59.452   3.0722 -2.330460 4.387473 
1 1 1    9   10   52 o   33.488   4.0470   12.249   2.5191   6.7426   3.5548   17.804   3.5704   25.084   6.8813   41.892   4.2615 -16.80739 8.094003 
1 1 1    9   10   53 o   49.175   2.7212   24.716   2.6345   29.793   3.7370   19.701   3.7145   54.304   3.4408   44.046   4.2166 10.25746 5.442322 
1 1 1    9   10   54 o   27.882   4.6886   8.3456   2.6068   10.654   3.7884   6.2700   3.5925   31.572   6.2212   24.193   7.0164 7.379507 9.377235 
1 1 1    9   10   55 o   40.788   3.3347   17.052   2.7148   16.044   3.8728   18.025   3.8068   39.567   4.8941   42.010   4.5307 -2.443703 6.669319 
1 1 1    9   10   56 o   52.677   2.7027   28.226   2.8442   27.021   4.0523   29.396   3.9929   51.544   3.9310   53.811   3.7102 -2.266827 5.405360 
1 1 1    9   10   57 o  105.732   1.7552  113.036   3.6945  118.883   5.0758  106.448   5.3878  108.695   2.3349  102.770   2.6213 5.924500 3.510406 
1 1 1    9   10   58 o  100.022   2.1109  104.762   4.0136  115.353   5.1150   87.793   6.4746  107.030   2.3895   93.013   3.4805 14.01729 4.221778 
1 1 1    9   10   59 o   31.282   5.1075   10.930   3.1044   11.554   4.0617   10.053   4.8141   32.618   6.4559   29.947   7.9164 2.670918 10.21506 
1 1 1    9   10   60 o   39.840   4.0023   16.650   3.1565   17.617   4.2596   15.473   4.7008   41.266   5.1611   38.414   6.1185 2.851788 8.004598 
1 1 1    9   10   61 o   41.638   4.7403   17.463   3.3801   16.216   3.8925   21.288   6.8152   39.614   4.9131   43.662   8.1082 -4.047714 9.480534 
1 1 1    9   10   62 f   51.236   4.0306   28.596   3.4332   29.610   3.9430   25.419   6.9804   53.882   3.6589   48.589   7.1830 5.292778 8.061223 
1 1 1    9   10   63 o   23.873   6.0624   5.8003   3.5070   6.4451   4.0832   3.9870   6.8472   24.298   7.5847   23.447   9.4597 0.8503036 12.12489 
1 1 1    9   10   64 o   33.146   5.9555   11.381   3.6012   9.9631   4.1887   15.400   7.0510   29.978   7.0889   36.315   9.5718 -6.337440 11.91104 
1 1 1    9   10   65 o   63.308   3.2415   37.708   3.6799   33.649   4.2475   49.924   7.3685   57.420   3.6987   69.196   5.3244 -11.77649 6.482986 
1 1 1    9   10   66 o   23.375   6.2001   2.8940   3.6675   0.2563   4.2481   10.614   7.2673   16.501   7.1046   30.249   10.163 -13.74762 12.40022 
1 1 1    9   10   67 o   40.450   5.3649   17.091   3.7125   15.912   4.2660   20.772   7.5363   38.902   5.4830   41.998   9.2230 -3.095722 10.72976 
1 1 1    9   10   68 o   25.361   6.5883   6.5389   4.1224   6.8199   4.8355   5.7912   7.8867   24.982   8.2902   25.739   10.242 -0.7576199 13.17653 
1 1 1    9   10   69 f   48.013   5.1169   24.921   4.0210   24.541   4.5967   26.161   8.2988   48.621   4.7270   47.405   9.0767 1.216106 10.23380 
1 1 1    9   10   70 o   23.847   6.6522   4.3917   4.1082   3.4120   4.7108   7.5034   8.3950   20.398   7.9739   27.297   10.650 -6.898600 13.30432 
1 1 1    9   10   71 o   53.839   4.6803   29.679   4.2523   28.296   4.8192   34.541   9.0371   52.183   4.6175   55.494   8.1425 -3.310497 9.360637 
1 1 1    9   10   72 o   26.317   7.0463   7.2470   4.7121   7.8554   5.3602   5.1777   9.8856   26.311   8.7284   26.324   11.064 -0.1224136E-01 14.09261 
1 1 1    9   10   73 o   27.064   7.8999   0.6154   5.6276  -3.8339   6.1774   22.328   13.646   16.355   7.6449   37.773   13.827 -21.41801 15.79981 
1 1 1    9   10   74 o   18.754   8.8539  -5.9928   8.8128  -5.9928   8.8128  ?   ?    18.754   8.8539  ?   ?       ?      ? 
1 1 1    9   10   75 o   25.987   10.900   6.5874   9.5598   6.5874   9.5598  ?   ?    25.987   10.900  ?   ?       ?      ? 
1 1 1    9   10   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   11    0 o  214.907   3.1733  458.614   12.787  449.849   15.523  477.117   22.555  211.859   3.6661  217.954   5.1807 0.000000 0.000000 
1 1 1    9   11    1 o  226.388   1.8720  513.169   8.4750  508.571   11.890  517.919   12.083  225.358   2.6381  227.417   2.6566 -2.059372 3.743903 
1 1 1    9   11    2 o  225.466   1.8712  509.058   8.4377  510.233   11.972  507.898   11.894  225.724   2.6520  225.208   2.6406 0.5158691 3.742416 
1 1 1    9   11    3 o  145.259   1.4660  211.185   4.2590  211.083   6.0487  211.285   5.9978  145.224   2.0826  145.294   2.0640 -0.7061768E-01 2.932091 
1 1 1    9   11    4 o   30.329   4.1424   9.4807   2.4563   10.783   3.4657   8.1660   3.4818   32.745   5.2920   27.912   6.3744 4.833059 8.284798 
1 1 1    9   11    5 o   47.870   2.6215   22.973   2.4986   20.157   3.4751   25.986   3.5950   44.828   3.8760   50.912   3.5306 -6.083370 5.242972 
1 1 1    9   11    6 o  159.323   1.5151  254.061   4.8276  255.485   6.8742  252.674   6.7811  159.763   2.1514  158.883   2.1340 0.8801270 3.030255 
1 1 1    9   11    7 o  103.407   1.6875  107.082   3.4891  109.335   4.9214  104.804   4.9473  104.503   2.3547  102.312   2.4178 2.191383 3.374922 
1 1 1    9   11    8 f  188.593   1.6478  356.016   6.2148  351.291   8.7149  360.906   8.8651  187.320   2.3262  189.865   2.3346 -2.545639 3.295680 
1 1 1    9   11    9 o  157.049   1.9412  232.617   5.3563  277.548   10.907  218.338   6.1488  166.404   3.2773  147.693   2.0816 18.71082 3.882492 
1 1 1    9   11   10 o  218.074   1.8272  476.179   7.9683  470.398   11.170  482.170   11.371  216.728   2.5769  219.421   2.5911 -2.693390 3.654319 
1 1 1    9   11   11 o  118.204   1.5947  140.000   3.7498  141.043   5.0585  138.727   5.5870  118.701   2.1308  117.708   2.3732 0.9931564 3.189419 
1 1 1    9   11   12 o  101.761   1.5653  103.561   3.1823  105.897   4.6278  101.466   4.3831  102.847   2.2498  100.676   2.1768 2.170731 3.130532 
1 1 1    9   11   13 o   98.274   1.5983   96.699   3.1406   96.331   4.4890   97.053   4.3954   98.089   2.2882   98.459   2.2321 -0.3696976 3.196589 
1 1 1    9   11   14 o   90.015   1.6842   80.965   3.0276   84.113   4.4293   78.205   4.1478   91.652   2.4164   88.378   2.3466 3.273842 3.368315 
1 1 1    9   11   15 o   41.837   3.3132   17.744   2.7479   15.711   3.9918   19.576   3.7884   39.521   5.0502   44.152   4.2902 -4.630531 6.626446 
1 1 1    9   11   16 o  151.823   1.5256  230.651   4.6312  223.800   6.4803  237.803   6.6210  149.519   2.1671  154.127   2.1479 -4.608231 3.051156 
1 1 1    9   11   17 o  160.304   1.5536  257.199   4.9799  249.374   6.9882  265.273   7.0984  157.826   2.2139  162.783   2.1803 -4.956314 3.107269 
1 1 1    9   11   18 o   90.809   1.8235   83.625   3.2463   76.787   4.9997   88.609   4.2685   87.544   2.8556   94.075   2.2686 -6.531326 3.647051 
1 1 1    9   11   19 o  171.775   1.7266  295.543   5.8817  295.881   7.8291  295.105   8.9115  171.904   2.2772  171.646   2.5959 0.2580109 3.453140 
1 1 1    9   11   20 o  218.823   1.8458  479.457   8.0763  470.874   11.276  488.498   11.573  216.815   2.6004  220.832   2.6203 -4.017426 3.691609 
1 1 1    9   11   21 o   60.124   2.5361   36.281   3.0369   36.442   4.1162   36.089   4.4988   60.279   3.4143   59.968   3.7510 0.3109131 5.072218 
1 1 1    9   11   22 o  180.184   1.6434  325.019   5.9214  318.370   8.3041  331.898   8.4460  178.309   2.3286  182.059   2.3196 -3.749863 3.286754 
1 1 1    9   11   23 o   87.104   1.8006   76.192   3.1285   71.991   4.5058   80.103   4.3472   84.773   2.6576   89.435   2.4304 -4.661362 3.601294 
1 1 1    9   11   24 o   75.022   2.0177   56.486   3.0224   54.272   4.3446   58.562   4.2075   73.590   2.9519   76.454   2.7516 -2.864120 4.035477 
1 1 1    9   11   25 o  217.408   1.9884  474.561   8.5949  482.854   11.602  464.473   12.796  219.543   2.6423  215.273   2.9720 4.270126 3.976706 
1 1 1    9   11   26 o   56.914   2.8416   32.842   3.1508   31.083   4.9879   34.010   4.0643   55.604   4.4851   58.224   3.4902 -2.619648 5.683139 
1 1 1    9   11   27 o  159.438   1.6965  254.615   5.3779  254.753   7.2256  254.445   8.0524  159.500   2.2651  159.377   2.5262 0.1232452 3.392971 
1 1 1    9   11   28 o  145.894   1.6632  213.005   4.8218  211.759   6.4539  214.578   7.2541  145.424   2.2190  146.365   2.4781 -0.9407654 3.326411 
1 1 1    9   11   29 o  112.164   1.6044  125.928   3.5954  127.126   5.2142  124.843   4.9643  112.669   2.3139  111.659   2.2230 1.009720 3.208704 
1 1 1    9   11   30 o  126.771   1.6783  160.527   4.2266  157.356   5.6337  164.611   6.3925  125.353   2.2471  128.189   2.4934 -2.836342 3.356581 
1 1 1    9   11   31 o  152.961   1.6948  233.495   5.1398  227.995   6.7973  240.838   7.8543  150.881   2.2525  155.041   2.5330 -4.160217 3.389684 
1 1 1    9   11   32 o  178.423   1.7863  317.601   6.3035  310.021   8.2723  328.095   9.7337  175.920   2.3512  180.926   2.6900 -5.006287 3.572670 
1 1 1    9   11   33 o  148.804   1.6784  222.089   4.9645  224.187   6.6802  219.501   7.4196  149.606   2.2326  148.002   2.5066 1.603394 3.356715 
1 1 1    9   11   34 o   57.958   2.5064   33.749   2.9022   35.700   4.1184   31.825   4.0903   59.629   3.4533   56.287   3.6335 3.341763 5.012733 
1 1 1    9   11   35 o   84.630   1.8550   71.761   3.1284   63.809   4.3535   80.250   4.4986   79.776   2.7286   89.483   2.5136 -9.706810 3.709934 
1 1 1    9   11   36 o   95.390   1.8110   90.789   3.4424   86.597   4.6355   95.944   5.1400   92.952   2.4935   97.828   2.6271 -4.875877 3.622037 
1 1 1    9   11   37 o  104.769   1.7529  110.095   3.6436  110.605   4.8618  109.441   5.5032  105.062   2.3138  104.476   2.6337 0.5855942 3.505707 
1 1 1    9   11   38 o   87.258   1.8008   76.319   3.1419   73.885   4.4096   78.829   4.4777   85.843   2.5684   88.673   2.5249 -2.829643 3.601630 
1 1 1    9   11   39 o   84.952   1.8201   72.387   3.0915   70.273   4.3717   74.502   4.3724   83.707   2.6113   86.196   2.5363 -2.488991 3.640289 
1 1 1    9   11   40 o  194.203   1.9763  378.381   7.6747  387.606   10.961  369.507   10.750  196.526   2.7886  191.880   2.8011 4.646271 3.952546 
1 1 1    9   11   41 o  153.690   1.6715  236.937   5.1087  236.042   7.6351  237.662   6.8743  153.404   2.4886  153.975   2.2323 -0.5709076 3.343056 
1 1 1    9   11   42 o   91.196   1.7583   83.474   3.2014   77.377   4.5047   89.697   4.5506   87.819   2.5647   94.572   2.4059 -6.752228 3.516585 
1 1 1    9   11   43 o  104.200   1.6039  108.892   3.3400  103.584   4.7082  114.270   4.7389  101.637   2.3162  106.763   2.2193 -5.126053 3.207823 
1 1 1    9   11   44 o   73.164   1.9598   53.740   2.8671   54.805   4.1092   52.730   4.0023   73.868   2.7814   72.459   2.7618 1.409355 3.919637 
1 1 1    9   11   45 o   40.466   3.2985   16.593   2.6663   17.732   3.8142   15.504   3.7288   41.836   4.5584   39.096   4.7688 2.740929 6.597045 
1 1 1    9   11   46 o   69.248   2.0236   48.234   2.8005   47.158   4.0073   49.261   3.9154   68.484   2.9257   70.011   2.7963 -1.527397 4.047103 
1 1 1    9   11   47 o   42.055   3.1536   18.091   2.6229   15.293   3.7570   20.751   3.6634   38.804   4.8410   45.306   4.0429 -6.502754 6.307178 
1 1 1    9   11   48 o   51.156   2.5994   26.431   2.6571   26.428   3.8391   26.433   3.6813   51.143   3.7533   51.169   3.5972 -0.2614594E-01 5.198761 
1 1 1    9   11   49 o   69.293   2.0026   48.322   2.7750   48.749   3.9583   47.909   3.8915   69.592   2.8439   68.994   2.8202 0.5984497 4.005155 
1 1 1    9   11   50 o   23.666   5.0796   5.9217   2.6140   5.8104   3.7304   6.0291   3.6640   23.491   7.2328   23.841   7.1340 -0.3500633 10.15912 
1 1 1    9   11   51 o   64.115   2.2631   41.456   2.8944   40.842   3.9404   42.176   4.2654   63.620   3.0968   64.611   3.3008 -0.9916115 4.526150 
1 1 1    9   11   52 o   28.388   4.6382   8.7011   2.7408   4.8443   3.8881   12.511   3.8641   21.957   7.4338   34.819   5.5489 -12.86163 9.276360 
1 1 1    9   11   53 f   52.995   2.6032   28.453   2.7390   28.087   3.6495   28.924   4.1447   52.650   3.4658   53.340   3.8852 -0.6892662 5.206384 
1 1 1    9   11   54 o   67.265   2.1751   46.275   2.8853   50.025   3.8784   41.626   4.3179   70.424   2.7536   64.105   3.3679 6.319000 4.350235 
1 1 1    9   11   55 o   30.798   4.5923   10.294   2.7445   8.6897   3.8193   12.006   3.9464   28.160   6.8396   33.436   6.1300 -5.275745 9.184609 
1 1 1    9   11   56 o   93.493   2.2614   90.150   3.4452   91.350   3.8931   85.813   7.3986   95.319   2.0421   91.668   4.0355 3.650742 4.522806 
1 1 1    9   11   57 o   59.353   3.2393   35.560   3.1841   35.069   3.5981   37.333   6.8369   58.862   3.0564   59.843   5.7123 -0.9808960 6.478595 
1 1 1    9   11   58 o  114.743   2.0779  132.880   4.0275  132.618   4.5978  133.744   8.3498  114.852   2.0016  114.634   3.6420 0.2182312 4.155754 
1 1 1    9   11   59 o   21.116   5.7443   3.9076   3.2658   4.9761   3.7246   0.3542   6.7923   21.807   7.2758   20.425   8.8910 1.381861 11.48856 
1 1 1    9   11   60 o   80.848   2.5583   65.021   3.5473   63.547   4.0587   69.792   7.2995   79.336   2.5580   82.361   4.4314 -3.025696 5.116662 
1 1 1    9   11   61 o   62.435   3.3312   41.045   3.5462   41.917   4.0954   38.431   7.0895   64.294   3.1849   60.576   5.8517 3.718224 6.662316 
1 1 1    9   11   62 o   87.077   2.5494   77.311   3.8941   77.375   4.5326   77.130   7.6094   87.537   2.5889   86.616   4.3926 0.9212723 5.098787 
1 1 1    9   11   63 o   24.245   6.2793   4.9841   3.6796   3.4620   4.3368   8.8962   6.9525   20.172   7.7045   28.318   9.9177 -8.145050 12.55866 
1 1 1    9   11   64 o   95.473   2.5105   92.545   4.1976   92.001   4.8739   94.109   8.2601   95.403   2.5543   95.543   4.3227 -0.1397400 5.021027 
1 1 1    9   11   65 o   20.222   6.0880   1.2875   3.8317   0.5785   4.4450   3.3383   7.5597   17.100   7.3120   23.344   9.7359 -6.244081 12.17594 
1 1 1    9   11   66 o   59.121   3.8689   35.410   3.9609   34.224   4.5490   39.128   8.0546   57.792   3.9356   60.449   6.6623 -2.657028 7.737900 
1 1 1    9   11   67 o   23.629   6.4368   5.2760   3.9587   5.8671   4.5075   3.2821   8.2782   23.389   8.0040   23.869   10.083 -0.4803600 12.87369 
1 1 1    9   11   68 o   51.243   4.7225   25.506   4.1513   23.073   4.6939   34.241   8.8951   47.017   4.9917   55.469   8.0181 -8.451950 9.444946 
1 1 1    9   11   69 o   59.146   4.2954   35.449   4.2845   33.848   4.8529   41.107   9.1239   57.240   4.2391   61.053   7.4721 -3.813499 8.590781 
1 1 1    9   11   70 o   70.672   3.7535   45.084   4.4652   39.508   4.9820   67.852   10.068   61.919   4.0230   79.424   6.3379 -17.50498 7.506934 
1 1 1    9   11   71 o   30.018   8.2236   10.323   6.4304   7.8319   7.5407   16.963   12.312   26.179   10.118   33.857   12.967 -7.677608 16.44720 
1 1 1    9   11   72 o   23.564   7.4290   2.1322   6.6669   4.0494   7.6134  -4.1726   13.806   23.222   9.7329   23.905   11.226 -0.6826420 14.85803 
1 1 1    9   11   73 o   28.808   11.125   10.585   9.1114   10.585   9.1114  ?   ?    28.808   11.125  ?   ?       ?      ? 
1 1 1    9   11   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   12    0 o   65.517   2.6684   43.268   3.3376   43.982   5.5583   42.866   4.1739   65.839   4.2576   65.195   3.2177 0.000000 0.000000 
1 1 1    9   12    1 f   57.262   2.0155   32.859   2.3077   32.530   3.2892   33.179   3.2386   56.978   2.8864   57.546   2.8139 -0.5682220 4.031052 
1 1 1    9   12    2 o   23.856   4.4926   5.9446   2.2157   4.5185   3.1456   7.3489   3.1214   21.240   6.6625   26.472   6.0285 -5.232122 8.985109 
1 1 1    9   12    3 o  107.392   1.4054  115.363   3.0173  118.190   4.3427  112.723   4.1953  108.663   1.9983  106.121   1.9767 2.541847 2.810737 
1 1 1    9   12    4 o   66.220   1.7990   43.953   2.3804   42.908   3.4134   44.943   3.3213   65.450   2.6076   66.990   2.4790 -1.539864 3.597906 
1 1 1    9   12    5 o  130.765   1.3987  171.116   3.6570  172.849   5.2470  169.478   5.0997  131.408   1.9964  130.123   1.9596 1.285492 2.797459 
1 1 1    9   12    6 o   51.642   2.3982   26.731   2.4760   27.778   3.5435   25.731   3.4612   52.632   3.3663   50.653   3.4166 1.978657 4.796384 
1 1 1    9   12    7 o   90.709   1.5114   82.385   2.7414   81.754   3.9079   82.997   3.8467   90.366   2.1622   91.052   2.1124 -0.6863785 3.022816 
1 1 1    9   12    8 o   74.917   1.6872   56.237   2.5265   54.760   3.6005   57.670   3.5462   73.945   2.4345   75.889   2.3364 -1.943840 3.374305 
1 1 1    9   12    9 o  119.167   1.4296  142.168   3.4066  141.151   4.8519  143.156   4.7841  118.745   2.0430  119.588   2.0002 -0.8428726 2.859155 
1 1 1    9   12   10 o  179.771   1.5968  323.149   5.7369  312.343   7.9270  335.033   8.3133  176.621   2.2441  182.921   2.2724 -6.299759 3.193670 
1 1 1    9   12   11 o  103.271   1.4701  106.714   3.0334  100.272   4.2409  113.462   4.3405  100.080   2.1188  106.463   2.0385 -6.383369 2.940174 
1 1 1    9   12   12 o   33.926   3.6341   11.564   2.4631   12.339   3.5641   10.855   3.4078   35.014   5.0895   32.838   5.1889 2.176464 7.268238 
1 1 1    9   12   13 o   98.618   1.5216   97.404   2.9999   95.732   4.2817   99.016   4.2044   97.785   2.1894   99.452   2.1138 -1.667137 3.043261 
1 1 1    9   12   14 o   88.974   1.6145   79.276   2.8683   73.413   4.0221   85.343   4.0915   85.623   2.3487   92.325   2.2158 -6.702194 3.228962 
1 1 1    9   12   15 o  157.960   1.5178  249.668   4.7925  253.545   6.9140  246.083   6.6489  159.137   2.1723  156.783   2.1204 2.354645 3.035660 
1 1 1    9   12   16 o  155.837   1.7456  242.540   5.4317  231.339   7.4281  255.412   7.9631  151.983   2.4437  159.690   2.4933 -7.707016 3.491154 
1 1 1    9   12   17 o  121.478   1.4898  147.801   3.6179  143.635   5.1382  151.898   5.0950  119.776   2.1449  123.179   2.0681 -3.402061 2.979574 
1 1 1    9   12   18 o   53.692   2.5478   29.412   2.6882   24.041   3.9026   34.261   3.7083   48.929   3.9880   58.455   3.1720 -9.525581 5.095636 
1 1 1    9   12   19 o  106.482   1.5768  113.582   3.3565  110.907   4.7760  116.194   4.7182  105.240   2.2691  107.724   2.1900 -2.484314 3.153540 
1 1 1    9   12   20 o   76.822   1.9332   58.935   2.9649   62.723   4.3519   55.653   4.0505   79.118   2.7502   74.527   2.7174 4.590843 3.866306 
1 1 1    9   12   21 o   91.800   1.7180   84.348   3.1500   85.462   4.5888   83.356   4.3318   92.369   2.4840   91.231   2.3741 1.138824 3.436057 
1 1 1    9   12   22 o  173.310   1.6150  300.671   5.5968  292.247   7.8358  309.446   7.9969  170.832   2.2934  175.789   2.2746 -4.957016 3.230094 
1 1 1    9   12   23 o   22.803   5.2482   4.5342   3.1517  -0.5844   4.8031   8.4049   4.1767   17.349   7.5131   28.256   7.3298 -10.90730 10.49634 
1 1 1    9   12   24 f   87.666   1.9524   77.441   3.4016   81.892   4.6460   72.299   4.9939   90.409   2.5694   84.923   2.9402 5.485222 3.904747 
1 1 1    9   12   25 o  110.184   1.7600  122.144   3.8553  127.191   5.2423  116.198   5.6896  112.687   2.3261  107.681   2.6419 5.005188 3.519954 
1 1 1    9   12   26 o  104.767   1.7912  110.043   3.7378  110.649   5.0695  109.322   5.5329  105.093   2.4119  104.440   2.6488 0.6522522 3.582418 
1 1 1    9   12   27 o   54.968   2.7055   30.294   2.9659   33.645   4.2961   27.242   4.0996   57.874   3.7116   52.061   3.9373 5.812122 5.410959 
1 1 1    9   12   28 f  102.941   1.8352  106.266   3.7554  106.747   5.0475  105.671   5.6205  103.215   2.4451  102.667   2.7373 0.5473709 3.670326 
1 1 1    9   12   29 o  221.296   2.0401  491.531   8.9636  494.526   11.994  487.744   13.490  222.100   2.7002  220.493   3.0590 1.606781 4.080284 
1 1 1    9   12   30 o  165.698   2.1231  276.420   6.9864  284.604   9.4226  266.427   10.412  168.467   2.7966  162.930   3.1952 5.537552 4.246167 
1 1 1    9   12   31 o  113.516   1.9591  128.038   4.4241  140.920   6.6919  118.035   5.8966  118.536   2.8227  108.497   2.7174 10.03904 3.918171 
1 1 1    9   12   32 o  112.714   1.6401  127.316   3.6966  124.482   5.2237  130.159   5.2318  111.455   2.3434  113.973   2.2952 -2.517990 3.280168 
1 1 1    9   12   33 o   62.446   2.4418   39.185   3.0489   40.232   4.3168   38.143   4.3069   63.282   3.4108   61.610   3.4953 1.671894 4.883679 
1 1 1    9   12   34 o  121.437   1.7371  147.545   4.1866  145.499   5.5678  150.206   6.3507  120.488   2.3105  122.385   2.5945 -1.897507 3.474222 
1 1 1    9   12   35 o   46.716   3.1588   22.054   2.9462   20.751   4.1920   23.325   4.1416   45.337   4.6232   48.096   4.3056 -2.759106 6.317621 
1 1 1    9   12   36 o   86.911   1.9797   76.056   3.4180   78.066   4.6104   73.603   5.0930   88.211   2.6133   85.611   2.9745 2.599564 3.959411 
1 1 1    9   12   37 o  118.458   1.7222  140.884   4.0562  142.142   5.4626  139.338   6.0557  119.067   2.2939  117.848   2.5693 1.219185 3.444304 
1 1 1    9   12   38 o   74.779   2.4553   56.353   3.6363   55.553   5.5203   56.966   4.8331   74.277   3.7160   75.281   3.2100 -1.004356 4.910505 
1 1 1    9   12   39 o  131.349   1.6954  173.147   4.4269  174.022   5.9518  172.062   6.6230  131.743   2.2589  130.955   2.5287 0.7879028 3.390722 
1 1 1    9   12   40 o   66.380   2.2300   44.304   2.9589   46.442   4.2231   42.242   4.1468   67.959   3.1071   64.802   3.1996 3.156952 4.460027 
1 1 1    9   12   41 f   16.421   4.9134   0.3413   2.7867   0.3216   4.0005   0.3600   3.8840   16.513   6.9941   16.329   6.9027 0.1837883 9.826734 
1 1 1    9   12   42 o   54.905   2.5939   30.414   2.8471   29.355   4.0256   31.474   4.0273   53.941   3.7315   55.870   3.6042 -1.929153 5.187883 
1 1 1    9   12   43 o   51.109   2.9090   26.710   2.9230   21.155   4.1378   32.243   4.1296   45.685   4.5286   56.533   3.6524 -10.84822 5.817902 
1 1 1    9   12   44 o   34.900   4.3976   12.798   2.9803   13.659   4.0792   11.812   4.3648   36.547   5.5806   33.253   6.7980 3.294891 8.795250 
1 1 1    9   12   45 o   69.041   2.2424   47.949   3.0924   46.190   4.2438   49.941   4.5155   67.700   3.1343   70.382   3.2079 -2.682671 4.484856 
1 1 1    9   12   46 o   47.255   3.0228   22.336   2.8329   20.063   3.7243   25.457   4.3641   44.459   4.1884   50.050   4.3597 -5.590694 6.045607 
1 1 1    9   12   47 o   97.574   1.7056   95.603   3.2904   94.984   4.3311   96.447   5.0600   97.240   2.2270   97.909   2.5840 -0.6692963 3.411285 
1 1 1    9   12   48 o   73.421   1.9997   54.265   2.9131   53.793   3.8761   54.878   4.4162   73.089   2.6516   73.752   2.9939 -0.6631699 3.999318 
1 1 1    9   12   49 o   81.826   1.8321   67.289   2.9827   66.053   4.0021   68.834   4.4733   81.009   2.4702   82.643   2.7064 -1.633904 3.664217 
1 1 1    9   12   50 o   75.458   2.4772   60.735   3.0629   63.264   3.4959   52.381   6.3537   79.324   2.2035   71.592   4.4375 7.732262 4.954474 
1 1 1    9   12   51 o   26.878   5.4663   8.1349   2.8194   8.6490   3.1744   6.2142   6.1356   28.392   5.7909   25.365   9.2729 3.027552 10.93256 
1 1 1    9   12   52 o   41.704   4.8104   20.941   3.0152   22.654   3.4155   14.890   6.4191   47.218   3.6167   36.190   8.9151 11.02755 9.620781 
1 1 1    9   12   53 o   31.023   5.3161   11.577   2.9308   12.584   3.2927   7.7373   6.4307   34.968   4.7080   27.077   9.5329 7.891546 10.63210 
1 1 1    9   12   54 o   53.793   3.4394   28.450   3.0408   27.452   3.4098   32.327   6.7201   52.033   3.2766   55.553   6.0483 -3.519989 6.878806 
1 1 1    9   12   55 o   81.599   2.6176   67.835   3.4451   67.852   3.8668   67.769   7.5861   82.065   2.3559   81.133   4.6751 0.9319992 5.235137 
1 1 1    9   12   56 o   29.484   5.8891   9.8127   3.2580   9.9931   3.6827   9.1631   6.9883   30.246   6.2958   28.722   9.9543 1.524342 11.77817 
1 1 1    9   12   57 o   63.765   3.2896   43.602   3.3779   44.879   3.8226   39.051   7.2154   66.589   2.8703   60.940   5.9201 5.649097 6.579185 
1 1 1    9   12   58 o   65.638   3.1053   43.858   3.4300   43.539   3.9076   44.931   7.1598   65.582   2.9791   65.694   5.4494 -0.1111984 6.210586 
1 1 1    9   12   59 o   51.939   4.0413   29.484   3.4394   30.571   3.9294   25.923   7.1119   54.785   3.5862   49.092   7.2434 5.693604 8.082557 
1 1 1    9   12   60 o   72.600   2.9297   53.335   3.6622   52.611   4.2089   55.590   7.4303   72.066   2.9202   73.134   5.0799 -1.067642 5.859430 
1 1 1    9   12   61 o   49.532   4.2837   27.172   3.6083   28.484   4.2040   23.504   7.0315   52.695   3.9890   46.368   7.5822 6.326183 8.567477 
1 1 1    9   12   62 o   22.268   6.2112   3.7746   3.6503   3.1132   4.2309   5.7008   7.2204   19.521   7.5720   25.015   9.8480 -5.493847 12.42248 
1 1 1    9   12   63 o   49.583   4.9854   29.276   3.9699   32.156   4.6603   21.658   7.5794   55.947   4.1649   43.219   9.0592 12.72799 9.970701 
1 1 1    9   12   64 o   35.898   6.0909   15.706   4.0417   16.883   4.6779   12.240   8.0272   39.935   5.8569   31.861   10.681 8.073982 12.18171 
1 1 1    9   12   65 o   23.550   6.5086   4.9032   4.0557   4.9497   4.6883   4.7648   8.0847   22.269   8.1092   24.830   10.183 -2.560644 13.01728 
1 1 1    9   12   66 f   32.724   6.1651   13.899   4.1885   16.114   4.7878   6.6748   8.6465   38.818   6.1669   26.630   10.677 12.18782 12.33012 
1 1 1    9   12   67 o   24.753   6.6567   2.2666   4.0765  -0.8551   4.5846   14.057   8.9096   16.015   7.1144   33.491   11.253 -17.47554 13.31342 
1 1 1    9   12   68 o   35.782   6.7877   18.284   5.1246   20.912   5.6797   6.7797   11.885   43.763   6.4892   27.801   11.924 15.96215 13.57546 
1 1 1    9   12   69 o   53.825   7.4824   35.978   7.0004   34.631   8.1682   39.704   13.586   55.300   7.3853   52.350   13.016 2.950588 14.96489 
1 1 1    9   12   70 o   52.759   7.9491   35.791   6.9645   35.142   7.8809   38.103   14.881   56.083   7.0261   49.436   14.261 6.647175 15.89822 
1 1 1    9   12   71 o   34.824   9.2541   18.581   8.4478   18.597   9.8468   18.538   16.442   35.885   11.830   33.762   14.234 2.122570 18.50812 
1 1 1    9   12   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   13    0 o   65.047   2.4660   43.218   3.0593   40.995   5.0210   44.530   3.8582   63.590   3.9800   66.503   2.9129 0.000000 0.000000 
1 1 1    9   13    1 o   42.176   2.3616   17.854   1.9820   20.247   2.8419   15.587   2.7657   44.936   3.1622   39.416   3.5084 5.520245 4.723139 
1 1 1    9   13    2 o   80.825   1.4904   65.228   2.4059   61.521   3.3049   69.409   3.5094   78.388   2.1080   83.262   2.1074 -4.873856 2.980764 
1 1 1    9   13    3 o  233.093   1.9100  544.388   8.9043  543.909   12.605  544.865   12.580  232.990   2.7051  233.196   2.6973 -0.2059937 3.820078 
1 1 1    9   13    4 o   55.841   1.9199   31.446   2.1287   29.092   3.1294   33.472   2.9041   53.877   2.9042   57.806   2.5119 -3.929920 3.839803 
1 1 1    9   13    5 o   56.164   1.9374   31.571   2.1750   30.443   3.0165   32.793   3.1391   55.120   2.7363   57.208   2.7436 -2.087841 3.874890 
1 1 1    9   13    6 o  158.331   1.4872  250.986   4.7088  250.889   6.7156  251.080   6.6043  158.300   2.1212  158.363   2.0852 -0.6326294E-01 2.974449 
1 1 1    9   13    7 o   81.749   1.5541   66.892   2.5271   67.147   3.7793   66.686   3.3987   81.885   2.3077   81.614   2.0822 0.2706833 3.108209 
1 1 1    9   13    8 o  118.087   1.3799  139.417   3.2549  142.851   4.7439  136.362   4.4741  119.457   1.9856  116.717   1.9167 2.740433 2.759736 
1 1 1    9   13    9 o  126.485   1.3940  160.184   3.5251  158.639   5.0365  161.668   4.9356  125.885   2.0004  127.085   1.9418 -1.199913 2.787924 
1 1 1    9   13   10 o  109.782   1.3918  120.688   3.0547  117.087   4.3301  124.257   4.3099  108.148   2.0019  111.415   1.9342 -3.266182 2.783666 
1 1 1    9   13   11 o   83.690   1.5310   70.151   2.5617   68.588   3.6395   71.685   3.6062   82.764   2.1987   84.615   2.1310 -1.850891 3.061907 
1 1 1    9   13   12 o   64.535   1.8614   41.781   2.3992   39.572   3.4134   43.938   3.3728   62.843   2.7159   66.227   2.5464 -3.384109 3.722888 
1 1 1    9   13   13 o   43.643   2.7051   19.266   2.3381   16.276   3.3220   22.200   3.2912   40.249   4.1269   47.037   3.4986 -6.788464 5.410266 
1 1 1    9   13   14 o  157.678   1.4978  248.925   4.7229  250.182   6.7334  247.708   6.6262  158.068   2.1299  157.287   2.1064 0.7812195 2.995553 
1 1 1    9   13   15 o  107.604   1.4478  115.955   3.1150  113.071   4.4100  118.826   4.4005  106.267   2.0750  108.941   2.0197 -2.674515 2.895599 
1 1 1    9   13   16 o   31.982   3.8096   10.445   2.3881   11.015   3.4774   9.9354   3.2854   33.049   5.2610   30.916   5.5114 2.132317 7.619295 
1 1 1    9   13   17 o   77.490   2.1908   60.672   3.3257   62.583   4.3285   57.919   5.1958   79.015   2.7390   75.964   3.4199 3.051170 4.381582 
1 1 1    9   13   18 o  238.042   2.1048  562.506   9.8179  540.919   12.568  596.307   15.726  232.302   2.7051  243.783   3.2255 -11.48190 4.209633 
1 1 1    9   13   19 o  179.362   1.6051  321.694   5.7524  309.580   7.9248  335.186   8.3630  175.801   2.2539  182.923   2.2859 -7.121689 3.210241 
1 1 1    9   13   20 o  189.162   1.6654  358.209   6.2977  349.934   8.7402  367.144   9.0821  186.894   2.3383  191.429   2.3722 -4.535553 3.330893 
1 1 1    9   13   21 o   59.885   2.5166   37.185   2.8957   31.046   4.5545   41.349   3.7516   55.560   4.0987   64.210   2.9213 -8.649940 5.033272 
1 1 1    9   13   22 o   70.859   2.0134   50.538   2.8426   47.146   4.1052   53.663   3.9399   68.555   2.9941   73.163   2.6925 -4.607361 4.026717 
1 1 1    9   13   23 o  113.254   1.7043  128.520   3.8193  128.451   5.0464  128.613   5.8434  113.235   2.2283  113.273   2.5794 -0.3705597E-01 3.408584 
1 1 1    9   13   24 o   78.544   1.9171   61.851   3.0096   62.051   4.3371   61.666   4.1797   78.663   2.7568   78.425   2.6648 0.2372589 3.834167 
1 1 1    9   13   25 o   49.475   2.8612   24.794   2.8119   22.342   4.0735   27.025   3.8864   47.101   4.3242   51.849   3.7479 -4.747711 5.722379 
1 1 1    9   13   26 o  137.786   1.5440  189.837   4.2502  178.434   5.8764  202.345   6.1548  133.453   2.2017  142.118   2.1654 -8.664932 3.088062 
1 1 1    9   13   27 o  122.671   1.5630  150.805   3.8338  146.870   5.4224  154.737   5.4211  121.067   2.2394  124.274   2.1811 -3.206444 3.126068 
1 1 1    9   13   28 o   83.762   1.8585   70.352   3.1101   70.683   4.5078   70.051   4.2965   83.945   2.6850   83.579   2.5703 0.3655167 3.716933 
1 1 1    9   13   29 o  126.580   1.7085  160.621   4.2894  160.468   5.7094  160.819   6.4994  126.532   2.2561  126.628   2.5663 -0.9582520E-01 3.417033 
1 1 1    9   13   30 o   71.839   2.1604   51.641   3.0950   57.558   4.5187   46.412   4.2477   75.708   2.9843   67.970   3.1247 7.737579 4.320874 
1 1 1    9   13   31 o  167.147   1.7797  280.819   5.9103  285.495   7.9548  275.057   8.8307  168.735   2.3572  165.559   2.6669 3.176514 3.559326 
1 1 1    9   13   32 o   51.486   3.2934   26.871   3.2661   26.511   5.3794   27.081   4.1105   51.136   5.2599   51.836   3.9650 -0.6998329 6.586879 
1 1 1    9   13   33 o   73.482   2.0852   54.312   3.0597   52.373   4.4008   56.126   4.2568   72.200   3.0476   74.764   2.8468 -2.564117 4.170422 
1 1 1    9   13   34 o  124.373   1.6020  155.182   3.9825  149.150   5.6407  161.178   5.6236  121.955   2.3126  126.791   2.2177 -4.836441 3.204100 
1 1 1    9   13   35 o  102.549   1.7862  105.032   3.6525   99.014   4.9375  112.307   5.4282   99.327   2.4855  105.772   2.5660 -6.445007 3.572397 
1 1 1    9   13   36 o   72.790   2.2087   53.075   3.2059   47.797   4.3874   59.122   4.6960   68.916   3.1832   76.664   3.0627 -7.748657 4.417339 
1 1 1    9   13   37 o   18.386   5.1616   1.3665   3.0142   3.9813   4.1744  -1.4820   4.3569   21.215   7.6591   15.557   6.9216 5.657509 10.32329 
1 1 1    9   13   38 f   50.893   2.9169   25.600   2.9344   21.398   3.8449   31.461   4.5411   45.997   4.1796   55.789   4.0698 -9.792671 5.833711 
1 1 1    9   13   39 o   78.604   2.0230   61.314   3.1439   57.054   4.0932   67.443   4.9095   75.340   2.7165   81.867   2.9985 -6.527176 4.045989 
1 1 1    9   13   40 o   53.097   2.8425   28.702   2.9690   29.515   3.8967   27.578   4.5842   54.061   3.6039   52.133   4.3966 1.928150 5.684952 
1 1 1    9   13   41 o   22.758   5.3165   4.7852   2.9067   2.5670   3.8685   7.6611   4.4049   18.805   7.2515   26.711   7.7766 -7.906174 10.63302 
1 1 1    9   13   42 o   19.058   4.8463   0.6926   2.8921  -4.6281   3.9102   7.1186   4.2971   12.314   5.8518   25.803   7.7268 -13.48898 9.692640 
1 1 1    9   13   43 o   66.033   2.5501   44.248   2.9744   44.387   3.4760   43.870   5.7480   66.412   2.6170   65.653   4.3776 0.7599335 5.100170 
1 1 1    9   13   44 o   52.586   3.1795   29.125   2.8414   30.028   3.2832   26.432   5.6715   54.550   3.0093   50.621   5.6019 3.929054 6.358994 
1 1 1    9   13   45 o   68.640   2.5501   46.880   3.0675   45.943   3.5494   49.647   6.0976   67.531   2.6279   69.749   4.3711 -2.218033 5.100285 
1 1 1    9   13   46 o   74.334   2.4110   53.876   3.1242   51.814   3.5899   60.313   6.3425   71.732   2.5023   76.936   4.1219 -5.203407 4.822010 
1 1 1    9   13   47 o   50.023   3.4329   23.354   2.9921   21.189   3.4046   30.698   6.2706   45.668   3.7276   54.377   5.7659 -8.708786 6.865845 
1 1 1    9   13   48 o   25.755   6.4055   7.2255   3.2898   7.2255   3.2898  ?   ?    25.755   6.4055  ?   ?       ?      ? 
1 1 1    9   13   49 o   35.026   5.2098   14.294   3.0713   15.177   3.5115   11.419   6.3356   38.440   4.5675   31.611   9.3652 6.829437 10.41966 
1 1 1    9   13   50 o   45.005   4.5067   21.835   3.1746   22.045   3.5858   21.073   6.8270   46.503   3.8555   43.507   8.1473 2.996166 9.013484 
1 1 1    9   13   51 o   37.209   5.2630   15.849   3.1258   16.422   3.5176   13.698   6.8146   40.021   4.3948   34.396   9.5647 5.624554 10.52606 
1 1 1    9   13   52 o   60.050   3.3788   36.133   3.2566   35.403   3.6338   39.113   7.3412   59.106   3.0739   60.993   6.0181 -1.887745 6.757671 
1 1 1    9   13   53 o   57.166   3.7240   35.429   3.3981   36.495   3.8375   31.557   7.3139   59.956   3.2003   54.376   6.7253 5.580070 7.447905 
1 1 1    9   13   54 f   57.474   3.6687   33.536   3.4366   32.980   3.8599   35.663   7.5477   56.962   3.3882   57.986   6.5083 -1.024101 7.337376 
1 1 1    9   13   55 o   34.116   5.8155   13.180   3.4421   13.470   3.8742   12.093   7.5005   35.987   5.3827   32.245   10.310 3.742680 11.63097 
1 1 1    9   13   56 o   53.623   4.0239   29.446   3.6662   28.836   4.1855   31.456   7.5993   53.094   3.9416   54.153   7.0165 -1.059158 8.047853 
1 1 1    9   13   57 o   33.983   5.7749   14.636   3.7263   16.727   4.3016   8.3500   7.4588   40.020   5.3742   27.945   10.223 12.07552 11.54974 
1 1 1    9   13   58 o   21.334   6.0102   3.6407   3.6831   4.8053   4.2284  -0.0208   7.4976   21.782   7.7239   20.885   9.2105 0.8969307 12.02049 
1 1 1    9   13   59 o   30.219   6.0961   11.332   3.7705   12.702   4.3140   6.9009   7.7598   33.950   6.5887   26.487   10.259 7.462797 12.19217 
1 1 1    9   13   60 o   26.366   6.0275   7.7346   4.2996   12.246   5.2266  -1.7104   7.5622   32.765   8.0280   19.967   8.9929 12.79803 12.05492 
1 1 1    9   13   61 o   46.157   5.6096   26.152   4.4969   30.401   5.5283   17.844   7.7312   53.935   5.1249   38.378   9.9803 15.55703 11.21921 
1 1 1    9   13   62 o   53.631   4.3697   32.421   3.9242   34.281   4.5569   27.086   7.7195   57.773   3.9438   49.490   7.7990 8.282482 8.739456 
1 1 1    9   13   63 o   33.233   6.1841   10.997   3.8392   8.1800   4.4659   18.975   7.5154   26.757   7.8432   39.708   9.5632 -12.95073 12.36814 
1 1 1    9   13   64 o   66.565   3.5460   46.671   4.0280   47.023   4.6406   45.595   8.1113   67.857   3.4194   65.274   6.2133 2.582649 7.092069 
1 1 1    9   13   65 o   53.674   4.6476   31.224   4.6155   30.941   5.5728   31.842   8.2361   54.148   5.1459   53.199   7.7408 0.9492226 9.295200 
1 1 1    9   13   66 o   19.820   6.4863  -2.4773   5.7625  -2.8069   7.0688  -1.8244   9.9494   18.058   8.3385   21.581   9.9376 -3.523245 12.97255 
1 1 1    9   13   67 o   35.285   7.4529   17.227   5.8557   19.752   7.0617   11.671   10.477   40.257   8.9989   30.312   11.883 9.944853 14.90576 
1 1 1    9   13   68 o   25.926   7.6951   4.7986   6.1874   1.2763   7.3255   13.566   11.558   20.696   9.1186   31.155   12.398 -10.45934 15.39011 
1 1 1    9   13   69 o   33.671   12.825   16.976   11.991   16.976   11.991  ?   ?    33.671   12.825  ?   ?       ?      ? 
1 1 1    9   14    0 o   23.529   5.8072   6.8531   2.3621   8.8408   4.1183   5.8786   2.8835   26.029   8.8470   21.029   7.5249 0.000000 0.000000 
1 1 1    9   14    1 o   86.369   1.5832   76.558   2.6065   81.479   3.2893   68.254   4.2729   90.215   1.8230   82.523   2.5890 7.692551 3.166399 
1 1 1    9   14    2 o  133.775   1.3562  179.169   3.6283  176.562   5.1107  181.818   5.1521  132.794   1.9243  134.757   1.9116 -1.963028 2.712417 
1 1 1    9   14    3 o  128.825   1.3414  166.167   3.4560  164.814   4.8939  167.513   4.8812  128.301   1.9072  129.349   1.8868 -1.047928 2.682840 
1 1 1    9   14    4 o   25.272   3.5351   6.5937   1.7468   8.3554   2.5162   4.9550   2.4269   28.812   4.3665   21.731   5.5606 7.081196 7.070168 
1 1 1    9   14    5 f   53.987   1.7472   29.224   1.8853   28.198   2.6780   30.232   2.6546   53.044   2.5243   54.929   2.4164 -1.884640 3.494436 
1 1 1    9   14    6 o   75.184   1.4334   56.576   2.1541   57.451   3.1088   55.767   2.9876   75.742   2.0523   74.626   2.0017 1.115448 2.866795 
1 1 1    9   14    7 o   67.045   1.7228   42.916   2.2510   35.753   2.8236   55.406   3.7286   59.736   2.3634   74.355   2.5073 -14.61838 3.445624 
1 1 1    9   14    8 o  140.735   1.5481  199.682   4.3217  210.906   5.8562  186.260   6.4039  145.123   2.0177  136.346   2.3484 8.776917 3.096130 
1 1 1    9   14    9 o  165.159   1.5988  273.610   5.2607  277.425   7.1603  269.135   7.7547  166.426   2.1512  163.892   2.3658 2.533310 3.197596 
1 1 1    9   14   10 o  153.431   1.5982  236.488   4.8524  240.534   6.4430  231.185   7.3761  154.973   2.0787  151.889   2.4281 3.083832 3.196392 
1 1 1    9   14   11 o  109.674   1.3527  120.097   2.9626  112.146   4.0724  129.035   4.3178  105.829   1.9240  113.520   1.9018 -7.690910 2.705325 
1 1 1    9   14   12 f   49.650   2.1514   24.517   2.1252   21.419   2.8685   28.288   3.1642   46.200   3.1044   53.100   2.9795 -6.900768 4.302881 
1 1 1    9   14   13 o  118.211   1.3657  139.889   3.2282  135.991   4.5268  143.923   4.6050  116.534   1.9423  119.887   1.9205 -3.352409 2.731476 
1 1 1    9   14   14 o   93.766   1.5000   88.201   2.8001   86.613   4.1431   89.535   3.7992   92.980   2.2279   94.552   2.0090 -1.571701 2.999998 
1 1 1    9   14   15 o   74.587   1.6363   55.822   2.4372   58.876   3.4282   52.701   3.4656   76.658   2.2360   72.517   2.3895 4.141655 3.272548 
1 1 1    9   14   16 o   43.069   2.6217   18.743   2.2459   20.592   3.1372   16.800   3.2165   45.274   3.4647   40.865   3.9355 4.408436 5.243346 
1 1 1    9   14   17 o   56.882   2.1053   32.448   2.3939   31.037   3.3419   33.934   3.4308   55.611   3.0047   58.153   2.9498 -2.541836 4.210619 
1 1 1    9   14   18 o  140.458   1.5661  195.971   4.3333  188.321   5.6121  207.266   6.8192  137.113   2.0465  143.803   2.3710 -6.689835 3.132103 
1 1 1    9   14   19 o   64.909   1.9212   42.235   2.4933   43.618   3.5770   40.929   3.4773   65.942   2.7122   63.876   2.7219 2.066143 3.842495 
1 1 1    9   14   20 o   42.557   2.8563   18.399   2.4076   15.814   3.4566   20.835   3.3555   39.603   4.3640   45.511   3.6864 -5.908005 5.712655 
1 1 1    9   14   21 o  116.178   1.4511  135.230   3.3703  129.882   4.7428  140.686   4.7901  113.854   2.0828  118.502   2.0211 -4.647453 2.902257 
1 1 1    9   14   22 o   51.637   2.5067   27.141   2.5532   22.433   3.6617   31.595   3.5620   47.197   3.8791   56.077   3.1760 -8.879349 5.013443 
1 1 1    9   14   23 o   39.502   3.4924   15.674   2.7473   14.583   3.6818   17.044   4.1265   37.972   4.8481   41.032   5.0284 -3.060501 6.984878 
1 1 1    9   14   24 o   68.584   2.1215   46.876   2.8979   43.083   3.8904   51.605   4.3435   65.494   2.9700   71.673   3.0301 -6.178818 4.242961 
1 1 1    9   14   25 o   35.135   4.9413   14.281   3.1224   16.613   3.7910   9.3627   5.5055   40.537   4.6760   29.732   8.7063 10.80552 9.882515 
1 1 1    9   14   26 o   76.187   1.9406   58.033   2.9124   56.962   3.7867   59.584   4.5568   75.354   2.5126   77.021   2.9582 -1.667610 3.881235 
1 1 1    9   14   27 o   45.432   3.0920   20.544   2.7786   18.936   3.6198   22.849   4.3353   43.320   4.1780   47.545   4.5592 -4.225349 6.183982 
1 1 1    9   14   28 o  102.766   1.6614  105.712   3.3414  104.869   4.2948  107.004   5.3186  102.280   2.0995  103.252   2.5755 -0.9723206 3.322861 
1 1 1    9   14   29 o   59.670   2.6457   36.037   3.1424   32.205   4.4625   39.806   4.4258   56.483   3.9503   62.857   3.5205 -6.373043 5.291405 
1 1 1    9   14   30 o  192.997   2.0414  374.678   7.1552  375.000   8.4996  373.895   13.256  193.353   2.1980  192.641   3.4407 0.7118835 4.082810 
1 1 1    9   14   31 o   35.768   4.4895   13.627   3.0795   10.794   4.4949   16.134   4.2274   31.726   7.2407   39.809   5.3096 -8.083113 8.978904 
1 1 1    9   14   32 o   83.213   1.8584   69.382   3.0645   68.311   4.0535   70.811   4.6817   82.489   2.4570   83.938   2.7888 -1.448837 3.716725 
1 1 1    9   14   33 o   45.260   3.1328   20.473   2.8162   17.979   3.7402   23.739   4.2795   42.119   4.4401   48.401   4.4209 -6.282455 6.265671 
1 1 1    9   14   34 o   70.929   2.2480   49.609   2.7580   48.578   3.1680   52.837   5.6053   69.566   2.2770   72.292   3.8769 -2.725517 4.496089 
1 1 1    9   14   35 o   26.454   5.0950   7.6552   2.5659   8.0456   2.9652   6.4913   5.1197   27.562   5.5739   25.346   8.5303 2.216331 10.18994 
1 1 1    9   14   36 o   74.080   2.2460   56.679   2.8741   58.084   3.3378   52.652   5.6522   76.060   2.1942   72.100   3.9197 3.959496 4.492043 
1 1 1    9   14   37 o   47.195   3.3863   23.271   2.7140   23.800   3.1276   21.658   5.4607   48.564   3.2201   45.826   5.9581 2.737843 6.772581 
1 1 1    9   14   38 o   36.889   4.6595   16.426   2.7926   18.503   3.2551   10.635   5.4353   42.727   3.8092   31.051   8.5050 11.67620 9.319059 
1 1 1    9   14   39 o   70.696   2.4536   49.568   3.0248   48.541   3.4897   52.670   6.0649   69.453   2.5123   71.939   4.2153 -2.485779 4.907198 
1 1 1    9   14   40 o   26.482   5.6178   7.0192   2.8722   6.3980   3.3004   8.9578   5.8308   24.321   6.6123   28.642   9.0838 -4.321222 11.23558 
1 1 1    9   14   41 o   17.207   5.2480   0.2204   2.8740  -0.0073   3.3068   0.9237   5.8111   14.607   6.2782   19.807   8.4113 -5.199643 10.49602 
1 1 1    9   14   42 o   20.947   5.6793   3.3821   2.9892   3.1196   3.4524   4.1682   5.9741   18.870   6.9502   23.025   8.9839 -4.155069 11.35853 
1 1 1    9   14   43 o   53.862   3.2545   27.624   3.0857   25.508   3.5396   34.324   6.2983   50.140   3.5297   57.584   5.4688 -7.443619 6.509000 
1 1 1    9   14   44 o   33.685   5.3636   11.009   3.0953   9.5244   3.5169   16.113   6.5204   29.676   6.1340   37.695   8.8003 -8.019133 10.72717 
1 1 1    9   14   45 o   60.482   3.2102   37.288   3.1954   37.073   3.6092   38.071   6.8725   60.534   2.9811   60.430   5.6864 0.1044044 6.420421 
1 1 1    9   14   46 o   54.871   3.5374   29.726   3.2779   28.592   3.7141   33.718   6.9708   53.051   3.5005   56.691   6.1481 -3.640022 7.074790 
1 1 1    9   14   47 f   55.849   3.6631   32.536   3.3432   32.728   3.7795   31.847   7.1673   56.793   3.3274   54.905   6.5270 1.888771 7.326252 
1 1 1    9   14   48 o   24.704   5.9927   6.5125   3.2704   7.0775   3.6666   4.3141   7.2326   25.309   7.0088   24.100   9.7225 1.209599 11.98540 
1 1 1    9   14   49 o   41.936   5.0760   17.708   3.3690   16.671   3.7579   21.955   7.6050   40.182   4.6761   43.690   9.0110 -3.508381 10.15207 
1 1 1    9   14   50 o   73.106   3.1569   55.445   3.6453   55.764   4.0715   54.155   8.1832   74.276   2.7408   71.937   5.6878 2.338715 6.313706 
1 1 1    9   14   51 o   58.280   4.0403   38.301   3.4926   39.982   3.8792   31.103   8.0261   62.820   3.0876   53.740   7.4675 9.079922 8.080670 
1 1 1    9   14   52 o   72.395   3.3239   57.511   3.7571   59.917   4.2254   48.426   8.2110   76.986   2.7443   67.804   6.0549 9.181381 6.647798 
1 1 1    9   14   53 o   96.793   2.5990   97.179   4.0474   98.313   4.5532   92.908   8.8360   98.753   2.3053   94.832   4.6587 3.921005 5.197931 
1 1 1    9   14   54 o   57.070   4.0753   35.044   3.5290   35.502   3.9091   33.025   8.2044   59.068   3.3090   55.072   7.4487 3.995758 8.150633 
1 1 1    9   14   55 o   27.777   6.1895   9.0495   3.5904   9.7498   4.0475   6.4641   7.7771   29.489   6.9654   26.064   10.233 3.424562 12.37899 
1 1 1    9   14   56 o   33.288   5.7604   14.451   3.7645   16.925   4.3244   6.7099   7.6491   40.222   5.3757   26.353   10.190 13.86846 11.52074 
1 1 1    9   14   57 o   34.689   5.8837   15.372   4.0311   18.178   4.7694   8.3543   7.5429   41.533   5.7417   27.846   10.271 13.68664 11.76735 
1 1 1    9   14   58 o   67.821   3.4748   48.030   4.2292   48.173   4.9985   47.668   7.9340   68.618   3.6423   67.025   5.9187 1.592590 6.949617 
1 1 1    9   14   59 o   25.898   5.9305   7.8630   3.9619   11.077   4.6989  -0.0393   7.3685   31.169   7.5964   20.627   9.1093 10.54244 11.86103 
1 1 1    9   14   60 o   53.683   4.0763   29.441   3.8988   28.106   4.5386   33.200   7.6162   52.113   4.3545   55.253   6.8921 -3.139801 8.152519 
1 1 1    9   14   61 o   81.586   2.8881   70.077   4.1645   71.956   4.9057   65.231   7.8794   84.178   2.9139   78.995   4.9873 5.182907 5.776136 
1 1 1    9   14   62 o   21.867   6.4427   1.1966   5.2496   8.0432   7.1277  -6.9199   7.7607   26.568   9.9477   17.166   8.1899 9.401506 12.88533 
1 1 1    9   14   63 o   27.066   7.2849   8.5839   5.3983   8.1688   7.0105   9.1887   8.4613   26.413   9.8703   27.718   10.717 -1.305908 14.56980 
1 1 1    9   14   64 o   23.720   7.0788   4.0310   5.5260   2.9237   6.8536   6.0884   9.3422   21.653   9.1619   25.788   10.793 -4.135471 14.15762 
1 1 1    9   14   65 o   20.331   6.5896  -1.2021   5.9096  -0.4014   7.4012  -2.6105   9.8159   19.698   8.8830   20.964   9.7358 -1.265289 13.17927 
1 1 1    9   14   66 o   22.091   10.490  -5.7267   12.545  -5.7267   12.545  ?   ?    22.091   10.490  ?   ?       ?      ? 
1 1 1    9   15    0 o  133.177   2.5563  175.240   5.7702  172.600   6.5791  184.040   12.011  131.212   2.5091  135.141   4.4546 0.000000 0.000000 
1 1 1    9   15    1 o  104.413   1.9344  102.153   3.5297  124.495   7.2765   95.278   4.0365  111.309   3.2686   97.516   2.0696 13.79266 3.868743 
1 1 1    9   15    2 o   68.309   1.5666   46.799   2.1357   43.023   3.0030   50.664   3.0380   65.514   2.2919   71.105   2.1363 -5.590569 3.133131 
1 1 1    9   15    3 o  108.141   1.9314  108.830   3.7245   99.709   4.2960  136.435   7.4740   99.749   2.1534  116.533   3.2068 -16.78329 3.862745 
1 1 1    9   15    4 o  143.710   1.6152  206.448   4.6353  196.706   6.3449  217.599   6.7882  140.087   2.2646  147.333   2.3037 -7.245941 3.230388 
1 1 1    9   15    5 o  137.051   1.9050  178.763   4.7521  211.941   9.1160  166.383   5.5686  145.252   3.1380  128.851   2.1609 16.40094 3.810048 
1 1 1    9   15    6 f  183.059   1.8457  336.180   6.7571  334.810   9.5747  337.539   9.5375  182.686   2.6205  183.433   2.5997 -0.7474060 3.691314 
1 1 1    9   15    7 o   86.792   1.6640   75.550   2.8860   74.888   4.1586   76.165   4.0084   86.420   2.4060   87.164   2.2993 -0.7436829 3.328058 
1 1 1    9   15    8 o   42.270   4.0058   15.255   3.0214   10.410   3.5307   28.512   5.8398   31.527   5.8180   53.013   5.5078 -21.48641 8.011607 
1 1 1    9   15    9 o   61.064   1.5090   35.403   1.6442   33.234   1.9044   41.753   3.2583   57.611   1.6528   64.517   2.5252 -6.906281 3.017981 
1 1 1    9   15   10 o   74.532   1.4596   57.071   2.0016   59.454   2.4268   52.000   3.5400   77.060   1.5746   72.005   2.4582 5.055031 2.919276 
1 1 1    9   15   11 o   55.492   1.7840   31.191   1.7953   31.614   2.1372   30.176   3.3091   56.176   1.9022   54.809   3.0187 1.367336 3.568089 
1 1 1    9   15   12 o  100.163   1.3966  100.705   2.7064  101.253   3.4236   99.793   4.4189  100.552   1.7024   99.774   2.2145 0.7775421 2.793202 
1 1 1    9   15   13 o   45.642   2.1475   20.401   1.8182   19.573   2.1740   22.330   3.3167   44.174   2.4607   47.109   3.5202 -2.934978 4.294992 
1 1 1    9   15   14 o   14.973   4.1108   1.4034   1.8161   2.4943   2.1610  -1.2199   3.3510   16.290   5.5420   13.655   6.0730 2.634749 8.221682 
1 1 1    9   15   15 o   63.503   1.7934   41.727   2.0882   43.869   2.5324   37.177   3.6911   66.173   1.9135   60.833   3.0338 5.340248 3.586822 
1 1 1    9   15   16 o   40.455   2.5812   16.900   1.9302   17.662   2.3520   15.330   3.3782   41.942   2.8038   38.968   4.3346 2.973965 5.162340 
1 1 1    9   15   17 o  103.062   1.4081  108.281   2.8008  114.221   3.5810   98.922   4.4950  106.796   1.6766   99.327   2.2627 7.468666 2.816146 
1 1 1    9   15   18 o  153.046   1.5066  234.283   4.4430  232.869   5.5724  236.752   7.3613  152.462   1.8275  153.629   2.3958 -1.166183 3.013229 
1 1 1    9   15   19 o   55.331   2.7429   24.633   2.6594   18.740   3.0029   46.059   5.7264   43.141   3.4803   67.521   4.2404 -24.37978 5.485818 
1 1 1    9   15   20 o  106.525   1.8247  115.543   3.3477  117.156   3.8699  110.746   6.6737  108.134   1.7894  104.915   3.1805 3.218666 3.649326 
1 1 1    9   15   21 o   63.984   2.2550   34.366   2.3116   30.519   2.5330   53.524   5.6530   55.153   2.2964   72.816   3.8817 -17.66313 4.510100 
1 1 1    9   15   22 o  170.522   1.8326  298.129   5.3699  304.247   6.2114  280.028   10.684  174.250   1.7823  166.795   3.2028 7.455063 3.665297 
1 1 1    9   15   23 o  111.822   1.5537  125.236   3.4747  125.236   3.4747  ?   ?   111.822   1.5537  ?   ?       ?      ? 
1 1 1    9   15   24 o   32.013   3.7314   10.340   2.3890   10.340   2.3890  ?   ?    32.013   3.7314  ?   ?       ?      ? 
1 1 1    9   15   25 o   70.796   2.2264   50.248   2.4359   50.131   2.6937   50.775   5.7052   70.718   1.9046   70.874   4.0248 -0.1567688 4.452727 
1 1 1    9   15   26 o   99.423   1.7974   99.673   2.9392   99.962   3.3219   98.631   6.3078   99.884   1.6629   98.961   3.1870 0.9231033 3.594744 
1 1 1    9   15   27 o   88.779   1.9500   82.344   2.8009   84.673   3.1684   74.011   5.9923   91.916   1.7235   85.641   3.4985 6.275932 3.899983 
1 1 1    9   15   28 o   63.466   2.4089   37.914   2.5023   36.056   2.7906   45.535   5.6528   59.919   2.3287   67.013   4.2177 -7.093540 4.817856 
1 1 1    9   15   29 o   46.928   3.1109   21.672   2.3628   21.194   2.6405   23.595   5.2929   45.880   2.8777   47.975   5.5163 -2.095108 6.221797 
1 1 1    9   15   30 o   58.537   2.6156   32.511   2.5480   30.910   2.8599   38.670   5.6100   55.437   2.5794   61.636   4.5509 -6.198639 5.231115 
1 1 1    9   15   31 o   26.569   4.6593   9.0170   2.4304   10.778   2.7320   2.3363   5.3210   32.573   4.1937   20.565   8.3217 12.00708 9.318661 
1 1 1    9   15   32 o   51.657   3.1394   28.705   2.5735   29.814   2.9035   24.641   5.5583   54.419   2.6677   48.896   5.6839 5.523109 6.278782 
1 1 1    9   15   33 o   32.728   4.7051   10.482   2.5374   9.7832   2.8475   13.178   5.5908   30.950   4.6002   34.507   8.2092 -3.556543 9.410246 
1 1 1    9   15   34 o   26.986   5.3279   7.6055   2.6187   7.4307   2.9559   8.2432   5.6457   26.310   5.7746   27.661   8.9554 -1.350857 10.65576 
1 1 1    9   15   35 o   21.678   5.3028   4.7200   2.5493   5.2084   2.8575   2.8151   5.6433   22.036   6.2153   21.320   8.5934 0.7157230 10.60552 
1 1 1    9   15   36 o   19.885   5.4370   1.5738   2.6783   0.2091   3.0227   6.5594   5.7775   14.236   6.0566   25.535   9.0311 -11.29890 10.87397 
1 1 1    9   15   37 o   32.687   5.0482   12.186   2.7410   12.754   3.0900   10.089   5.9377   35.325   4.3736   30.049   9.0999 5.276463 10.09638 
1 1 1    9   15   38 o   65.776   2.7103   42.472   2.9393   41.322   3.3037   46.841   6.4382   64.027   2.5799   67.524   4.7674 -3.497574 5.420659 
1 1 1    9   15   39 o   56.519   3.4898   35.754   3.0741   37.810   3.4719   28.293   6.6142   61.176   2.8376   51.863   6.3767 9.313782 6.979524 
1 1 1    9   15   40 o   62.422   3.1352   41.357   3.0853   42.311   3.4598   37.651   6.8186   64.743   2.6719   60.100   5.6727 4.643185 6.270441 
1 1 1    9   15   41 o   20.274   5.6902   3.0498   3.0856   3.5054   3.4897   1.4177   6.6055   19.419   7.0037   21.128   8.9700 -1.708124 11.38030 
1 1 1    9   15   42 o   34.779   5.3846   14.424   3.0673   15.324   3.4372   10.906   6.7971   38.644   4.4473   30.914   9.8081 7.729338 10.76921 
1 1 1    9   15   43 o   38.703   4.6894   15.445   3.6299   15.445   3.6299  ?   ?    38.703   4.6894  ?   ?       ?      ? 
1 1 1    9   15   44 o   26.497   6.1048   7.5459   3.2765   7.6568   3.6588   7.0968   7.3618   26.279   6.8807   26.715   10.086 -0.4359283 12.20957 
1 1 1    9   15   45 o   21.003   6.0061   3.0101   3.3058   3.0480   3.6853   2.8542   7.4795   18.906   7.1367   23.100   9.6623 -4.193977 12.01221 
1 1 1    9   15   46 o   39.647   5.6315   18.533   3.4774   19.320   3.8814   15.332   7.8273   43.354   4.4764   35.940   10.335 7.414036 11.26293 
1 1 1    9   15   47 o   45.906   5.4141   24.927   3.5553   25.984   3.9348   20.225   8.2972   50.439   3.9005   41.373   10.101 9.066475 10.82826 
1 1 1    9   15   48 o   18.798   5.9069  -0.1046   3.5907  -0.1396   3.9961   0.0425   8.1824   15.713   6.8295   21.883   9.6398 -6.169601 11.81390 
1 1 1    9   15   49 o   67.481   3.5353   43.969   3.8072   41.906   4.2161   53.087   8.8616   64.204   3.2833   70.758   6.2619 -6.553268 7.070515 
1 1 1    9   15   50 o   41.729   5.5078   17.038   3.6056   15.530   3.9826   23.887   8.4893   38.577   5.1619   44.881   9.7313 -6.303795 11.01563 
1 1 1    9   15   51 o   26.327   6.2135   8.1172   3.7379   9.3811   4.1858   3.1412   8.3054   28.820   7.2603   23.834   10.085 4.986105 12.42692 
1 1 1    9   15   52 o   53.905   4.1947   29.017   3.7485   27.747   4.2148   33.821   8.1991   52.001   4.0527   55.810   7.3456 -3.809067 8.389403 
1 1 1    9   15   53 o   52.321   4.5308   29.516   3.8380   29.780   4.3365   28.563   8.2449   53.862   4.0256   50.780   8.1182 3.082497 9.061508 
1 1 1    9   15   54 o   50.449   4.9184   29.361   3.7764   30.578   4.2742   25.029   8.0621   54.573   3.9161   46.325   9.0238 8.248669 9.836867 
1 1 1    9   15   55 o   36.626   5.9544   13.432   3.7582   11.353   4.2719   20.549   7.9048   31.866   6.8978   41.385   9.7077 -9.518505 11.90874 
1 1 1    9   15   56 o   34.446   6.0642   12.566   3.7377   11.023   4.3087   17.259   7.5130   31.271   7.0566   37.621   9.8641 -6.349804 12.12834 
1 1 1    9   15   57 o   67.430   3.2720   46.854   3.9787   46.351   4.6995   48.126   7.4758   67.341   3.4893   67.519   5.5360 -0.1781082 6.543905 
1 1 1    9   15   58 o   83.807   3.1431   74.825   4.7848   77.639   5.7558   68.531   8.6081   87.148   3.3023   80.466   5.3489 6.681404 6.286180 
1 1 1    9   15   59 o   21.466   6.5176   1.9989   5.2240   5.2572   7.0442  -1.9832   7.7874   23.592   9.5630   19.341   8.8580 4.250454 13.03514 
1 1 1    9   15   60 o   18.972   6.1276  -2.1427   5.0611  -3.6150   6.5025   0.1198   8.0609   16.976   7.8993   20.969   9.3697 -3.993523 12.25517 
1 1 1    9   15   61 o   19.596   6.2570  -0.8605   5.2857   1.5450   6.8073  -4.5129   8.3879   20.432   8.8976   18.761   8.7996 1.671778 12.51406 
1 1 1    9   15   62 o   37.176   7.7449   18.732   6.1309   16.414   8.1978   21.674   9.2354   34.742   10.727   39.611   11.174 -4.868862 15.48977 
1 1 1    9   16    0 o   29.402   8.9446   12.777   5.4205   11.124   7.5805   14.507   7.7540   26.949   12.639   31.854   12.660 0.000000 0.000000 
1 1 1    9   16    1 o   59.654   3.2854   36.216   3.9024   32.815   5.5738   39.486   5.4655   56.851   4.9022   62.458   4.3754 -5.607265 6.570784 
1 1 1    9   16    2 o   62.894   3.1042   40.046   3.9043   40.375   5.4969   39.712   5.5466   63.161   4.3515   62.627   4.4283 0.5342445 6.208475 
1 1 1    9   16    3 o   87.453   2.4336   77.043   4.2557   74.924   5.9759   79.222   6.0620   86.229   3.4651   88.677   3.4180 -2.447990 4.867239 
1 1 1    9   16    4 o   45.678   5.9285   0.0000   0.0000  ?   ?    21.334   5.4160  ?   ?    45.678   5.9285      ?      ? 
1 1 1    9   16    5 o   64.192   3.1149   41.710   3.9986   40.899   5.6161   42.545   5.6945   63.557   4.4182   64.828   4.3920 -1.271137 6.229815 
1 1 1    9   16    6 o   77.194   2.6695   60.120   4.1210   61.319   5.8745   58.959   5.7824   77.953   3.7680   76.436   3.7825 1.517334 5.339021 
1 1 1    9   16    7 o   56.775   3.4029   32.711   3.8636   33.365   5.4840   32.066   5.4441   57.344   4.7817   56.207   4.8429 1.137707 6.805762 
1 1 1    9   16    8 o   47.676   4.0128   23.293   3.7551   17.886   5.2021   29.175   5.4262   41.776   6.2261   53.576   5.0640 -11.79998 8.025514 
1 1 1    9   16    9 o  107.848   1.7475  115.799   3.1076  115.064   3.5074  118.485   6.7026  107.176   1.6363  108.519   3.0882 -1.343704 3.494930 
1 1 1    9   16   10 o   55.257   2.5118   28.311   1.7827   27.610   1.8867   34.145   5.4438   52.491   1.7971   58.023   4.6911 -5.531807 5.023579 
1 1 1    9   16   11 o   82.869   1.9703   67.626   2.6125   66.718   2.9122   71.367   5.9123   81.596   1.7845   84.141   3.5133 -2.544876 3.940562 
1 1 1    9   16   12 o  156.342   1.8428  248.521   5.3354  253.692   6.4654  237.483   9.4463  159.060   2.0324  153.625   3.0745 5.434998 3.685514 
1 1 1    9   16   13 o   67.852   2.1820   38.879   2.2727   35.342   2.4656   58.860   5.8601   59.363   2.0768   76.341   3.8381 -16.97796 4.363929 
1 1 1    9   16   14 o   66.136   2.3461   42.650   2.3485   41.919   2.5732   46.293   5.7465   64.656   1.9899   67.615   4.2494 -2.959183 4.692228 
1 1 1    9   16   15 o   57.565   2.4479   30.844   1.5562   30.360   1.6198   36.653   5.6103   55.057   1.4710   60.073   4.6695 -5.016315 4.895737 
1 1 1    9   16   16 o   75.901   2.0259   56.093   1.8847   55.609   1.9884   60.371   5.9134   74.522   1.3341   77.280   3.8259 -2.757591 4.051865 
1 1 1    9   16   17 o   78.486   2.0302   61.766   2.0487   61.698   2.1803   62.283   5.9891   78.490   1.3889   78.482   3.8156 0.7591248E-02 4.060482 
1 1 1    9   16   18 o   75.066   2.0753   56.820   2.0358   56.849   2.1730   56.617   5.8221   75.336   1.4422   74.796   3.8920 0.5399246 4.150632 
1 1 1    9   16   19 o   79.605   1.9816   62.906   2.1679   62.581   2.3311   64.989   5.8983   79.038   1.4747   80.172   3.6786 -1.133850 3.963136 
1 1 1    9   16   20 f   96.854   1.7781   93.740   2.5330   93.470   2.7645   95.154   6.3232   96.596   1.4309   97.112   3.2556 -0.5162506 3.556187 
1 1 1    9   16   21 o   95.408   1.8094   94.031   2.5779   95.339   2.8363   87.815   6.1814   97.552   1.4537   93.264   3.3139 4.287842 3.618773 
1 1 1    9   16   22 o   59.483   2.5569   38.544   2.0826   39.691   2.2596   32.072   5.3681   62.910   1.7959   56.057   4.7881 6.852745 5.113770 
1 1 1    9   16   23 o   58.743   2.5290   35.223   2.1523   35.365   2.3457   34.466   5.4126   59.361   1.9758   58.124   4.6561 1.237045 5.057924 
1 1 1    9   16   24 o   80.857   1.9805   65.086   2.4703   64.638   2.7274   67.131   5.8278   80.285   1.6986   81.430   3.5784 -1.144203 3.961091 
1 1 1    9   16   25 o   61.395   2.4766   38.103   2.2830   38.074   2.5067   38.247   5.5285   61.575   2.0355   61.215   4.5156 0.3602257 4.953204 
1 1 1    9   16   26 o   72.103   2.2296   52.747   2.4798   52.872   2.7448   52.193   5.7855   72.576   1.8910   71.631   4.0384 0.9453812 4.459216 
1 1 1    9   16   27 o   79.579   2.1219   66.674   2.6124   68.380   2.9119   59.635   5.9140   82.553   1.7636   76.605   3.8601 5.947479 4.243876 
1 1 1    9   16   28 o   80.502   2.1117   67.446   2.6737   68.763   2.9899   62.192   5.9732   82.773   1.8061   78.231   3.8177 4.542702 4.223345 
1 1 1    9   16   29 f   63.219   2.5562   41.901   2.5292   42.778   2.8261   38.371   5.6685   65.232   2.1662   61.206   4.6307 4.026363 5.112352 
1 1 1    9   16   30 o   74.813   2.2483   56.075   2.6622   55.726   2.9634   57.531   6.0607   74.480   1.9894   75.147   4.0326 -0.6666412 4.496592 
1 1 1    9   16   31 o   51.721   3.0099   24.265   2.5207   22.356   2.7867   32.856   5.9118   47.037   2.9623   56.404   5.2406 -9.367310 6.019864 
1 1 1    9   16   32 o   29.849   4.9778   11.156   2.5797   12.387   2.8739   6.0477   5.8530   34.826   4.1261   24.872   9.0604 9.954416 9.955643 
1 1 1    9   16   33 o   58.291   2.8654   31.854   2.6673   30.124   2.9479   39.666   6.2646   54.626   2.6982   61.955   5.0558 -7.329071 5.730746 
1 1 1    9   16   34 o   43.410   4.3464   21.402   2.6916   22.208   2.9828   17.866   6.2450   46.815   3.1858   40.006   8.0880 6.808983 8.692817 
1 1 1    9   16   35 o   62.498   3.0101   42.281   2.8695   43.710   3.1961   36.343   6.5159   65.862   2.4264   59.133   5.5095 6.729340 6.020140 
1 1 1    9   16   36 o   22.675   5.7546   2.5705   2.7573   0.9274   3.0334   10.384   6.6149   15.086   6.2205   30.265   9.6832 -15.17969 11.50912 
1 1 1    9   16   37 o   32.101   5.4867   10.016   2.8511   9.0730   3.1436   14.387   6.7688   29.051   5.6107   35.150   9.4307 -6.098343 10.97346 
1 1 1    9   16   38 o   25.192   5.5282   7.3783   2.8414   8.1999   3.1238   3.4404   6.8391   27.469   5.8590   22.916   9.3763 4.553349 11.05637 
1 1 1    9   16   39 o   27.694   5.8828   8.1384   2.9560   8.0038   3.2477   8.7885   7.1361   27.051   6.1417   28.336   10.035 -1.284256 11.76563 
1 1 1    9   16   40 o   61.668   3.4645   39.648   3.2577   39.839   3.6013   38.789   7.6421   62.750   2.8695   60.585   6.3068 2.164955 6.928970 
1 1 1    9   16   41 o   57.697   3.8127   36.492   3.2292   37.513   3.5593   31.740   7.6774   60.890   2.9228   54.504   7.0430 6.386402 7.625367 
1 1 1    9   16   42 f   71.266   3.1716   51.851   3.4451   51.637   3.7980   52.843   8.1833   71.500   2.6560   71.031   5.7603 0.4689560 6.343163 
1 1 1    9   16   43 o   57.099   4.2128   36.140   3.4467   37.063   3.7784   31.561   8.4128   60.437   3.1259   53.761   7.8244 6.676849 8.425648 
1 1 1    9   16   44 o   18.788   7.4180   2.5673   4.1078   2.5673   4.1078  ?   ?    18.788   7.4180  ?   ?       ?      ? 
1 1 1    9   16   45 o   56.593   4.1282   32.404   3.6420   31.576   4.0259   36.136   8.5460   55.602   3.6203   57.585   7.4204 -1.983330 8.256427 
1 1 1    9   16   46 o   28.943   6.4871   9.1140   3.6196   8.8588   4.0152   10.221   8.3617   28.041   7.1390   29.845   10.834 -1.803881 12.97426 
1 1 1    9   16   47 o   22.040   6.1514   4.1549   3.6517   5.1241   4.0690   0.1438   8.2782   22.158   7.6038   21.923   9.6717 0.2359085 12.30281 
1 1 1    9   16   48 o   56.041   4.1199   31.569   3.7519   30.493   4.1957   35.864   8.3817   54.581   3.8436   57.501   7.2883 -2.919659 8.239717 
1 1 1    9   16   49 o   52.750   5.0654   34.049   3.8981   36.730   4.4133   24.533   8.3139   59.911   3.6832   45.588   9.4375 14.32361 10.13073 
1 1 1    9   16   50 o   42.534   5.5135   20.582   3.8005   20.863   4.3282   19.638   7.9428   44.774   4.8333   40.294   9.9113 4.479778 11.02706 
1 1 1    9   16   51 o   31.073   6.2480   11.283   3.7275   11.440   4.2609   10.771   7.6937   31.986   6.8588   30.161   10.445 1.824377 12.49600 
1 1 1    9   16   52 f   39.377   5.4806   16.112   3.8260   14.387   4.4568   20.945   7.4597   36.705   6.0711   42.048   9.1264 -5.343128 10.96128 
1 1 1    9   16   53 o   66.397   3.5021   45.476   4.2911   44.553   5.1428   47.591   7.7856   65.839   3.9056   66.954   5.8141 -1.115120 7.004133 
1 1 1    9   16   54 f   22.922   6.7118   3.9112   5.1052   5.9419   6.3353   0.1503   8.6215   24.143   9.2862   21.701   9.6934 2.442827 13.42369 
1 1 1    9   16   55 o   38.794   6.6999   19.528   5.0223   20.805   6.1548   16.983   8.6882   42.310   7.5447   35.278   11.074 7.031464 13.39982 
1 1 1    9   16   56 o   34.651   7.1316   13.709   4.9536   10.431   5.9251   21.320   9.0285   29.166   9.1430   40.136   10.947 -10.96999 14.26315 
1 1 1    9   16   57 o   17.976   5.9562  -3.5752   5.0306  -3.0745   6.0383  -4.7111   9.0953   16.509   7.6550   19.442   9.1273 -2.933735 11.91243 
1 1 1    9   16   58 o   21.772   6.7274   2.3664   5.3690   2.9974   6.5631   1.0897   9.3355   21.206   8.9690   22.337   10.029 -1.130369 13.45477 
1 1 1    9   16   59 o   32.479   13.296   15.475   13.760   15.475   13.760  ?   ?    32.479   13.296  ?   ?       ?      ? 
1 1 1    9   17    0 o   22.770   8.4811   8.0940   5.1760   9.6625   7.1067   6.3220   7.5538   24.796   12.166   20.744   11.820 0.000000 0.000000 
1 1 1    9   17    1 o   44.647   4.1849   20.622   3.6839   25.130   5.3120   16.444   5.1135   49.485   5.3673   39.809   6.4224 9.675190 8.369898 
1 1 1    9   17    2 o   87.087   2.3532   76.580   4.0951   81.047   5.8526   72.296   5.7320   89.590   3.2663   84.584   3.3883 5.006042 4.706350 
1 1 1    9   17    3 o   28.478   8.4075   0.0000   0.0000  ?   ?    8.8185   5.1139  ?   ?    28.478   8.4075      ?      ? 
1 1 1    9   17    4 f   78.792   3.5057   62.785   5.5244   62.785   5.5244  ?   ?    78.792   3.5057  ?   ?       ?      ? 
1 1 1    9   17    5 o   71.195   3.8155   51.373   5.4329   51.373   5.4329  ?   ?    71.195   3.8155  ?   ?       ?      ? 
1 1 1    9   17    6 o   56.244   3.3420   32.383   3.7487   34.253   5.2215   30.394   5.3852   57.977   4.5031   54.511   4.9396 3.466545 6.684084 
1 1 1    9   17    7 o   48.424   3.8436   24.064   3.7192   22.977   5.1378   25.262   5.3909   47.278   5.4337   49.571   5.4376 -2.293621 7.687104 
1 1 1    9   17    8 o   23.636   5.8765   4.8789   3.6477   1.5899   5.0814   8.3759   5.2396   19.454   8.0393   27.818   8.5734 -8.364542 11.75302 
1 1 1    9   17    9 o   41.870   4.5422   18.510   3.6871   15.895   5.1791   21.198   5.2504   38.434   6.9964   45.305   5.7944 -6.871563 9.084339 
1 1 1    9   17   10 o   85.157   2.4096   73.353   4.1029   73.397   5.7422   73.307   5.8646   85.194   3.3701   85.120   3.4449 0.7372284E-01 4.819220 
1 1 1    9   17   11 o   63.565   3.0469   41.391   3.8386   47.711   5.4312   35.083   5.4258   68.531   3.9626   58.599   4.6296 9.931686 6.093890 
1 1 1    9   17   12 o   59.475   3.2170   36.313   3.8018   40.500   5.3349   31.992   5.4191   63.061   4.2300   55.888   4.8482 7.172173 6.434089 
1 1 1    9   17   13 o   50.054   3.7921   25.768   3.7907   23.923   5.2544   27.770   5.4742   48.164   5.4547   51.945   5.2693 -3.780987 7.584125 
1 1 1    9   17   14 o   25.043   6.0901   6.3874   3.7093   7.1787   5.1657   5.5452   5.3295   26.045   8.5685   24.041   8.6567 2.003891 12.18019 
1 1 1    9   17   15 o   14.554   4.6128  -1.2708   1.6199  -1.6593   1.7011   2.5078   5.3053   8.5193   3.9900   20.588   8.3182 -12.06859 9.225648 
1 1 1    9   17   16 o   45.687   3.1034   20.398   1.8943   20.090   2.0231   22.589   5.3954   44.696   2.2631   46.677   5.7795 -1.980675 6.206835 
1 1 1    9   17   17 o   74.188   2.1496   56.553   2.4571   57.114   2.7239   54.104   5.6919   75.437   1.8054   72.939   3.9018 2.497986 4.299284 
1 1 1    9   17   18 o   68.788   2.2724   47.984   2.3560   48.046   2.5907   47.687   5.6649   69.179   1.8724   68.398   4.1411 0.7807007 4.544768 
1 1 1    9   17   19 o   53.268   2.8648   29.035   2.2653   29.102   2.4830   28.700   5.5326   53.784   2.3083   52.752   5.2440 1.031685 5.729562 
1 1 1    9   17   20 o   36.119   4.1916   14.044   1.6539   14.101   1.7341   13.475   5.5018   37.435   2.3162   34.803   8.0569 2.631523 8.383180 
1 1 1    9   17   21 o   77.672   2.0663   60.769   2.1361   60.713   2.2865   61.159   5.9891   77.819   1.4691   77.525   3.8627 0.2941742 4.132626 
1 1 1    9   17   22 f   25.033   4.3440   1.2542   1.7928  -0.5481   1.8914   17.203   5.6265   10.404   4.6023   39.661   7.3689 -29.25692 8.688040 
1 1 1    9   17   23 o   58.792   2.5705   32.526   1.9898   31.715   2.1149   38.776   5.8742   56.191   1.8818   61.393   4.7841 -5.201992 5.140899 
1 1 1    9   17   24 f   17.822   5.0559   0.3241   1.9086  -0.4231   2.0290   6.0641   5.6236   10.963   4.8149   24.682   8.8918 -13.71929 10.11173 
1 1 1    9   17   25 o   26.805   5.0323   6.9227   2.0595   6.5763   2.2095   9.2162   5.6857   24.929   4.6047   28.681   8.9495 -3.751507 10.06465 
1 1 1    9   17   26 o   67.524   2.4756   47.289   2.3553   47.705   2.5554   44.942   6.0725   68.914   1.8540   66.134   4.5910 2.779976 4.951267 
1 1 1    9   17   27 o   29.246   4.9826   8.7594   2.1791   8.5985   2.3443   9.7821   5.9101   29.018   4.0394   29.474   9.1099 -0.4555531 9.965286 
1 1 1    9   17   28 o   82.520   2.1686   68.098   2.6577   67.686   2.9062   70.206   6.5683   82.102   1.7699   82.938   3.9598 -0.8354111 4.337297 
1 1 1    9   17   29 o   98.994   1.9871   99.158   2.9892   99.214   3.2934   98.896   7.1216   99.419   1.6563   98.568   3.6125 0.8516235 3.974117 
1 1 1    9   17   30 o   21.902   5.3213   4.9171   2.3918   5.2715   2.5925   2.8899   6.2003   22.030   5.8028   21.774   8.9215 0.2559204 10.64265 
1 1 1    9   17   31 o   47.602   3.8309   24.394   2.5485   24.732   2.7682   22.517   6.5270   49.445   2.7993   45.758   7.1321 3.686928 7.661739 
1 1 1    9   17   32 o   40.343   4.7885   18.096   2.6017   18.300   2.8187   16.919   6.7624   42.433   3.3214   38.252   8.9827 4.181141 9.577034 
1 1 1    9   17   33 o   27.982   5.3793   9.2431   2.6445   9.8552   2.8586   5.6089   6.9652   30.923   4.6222   25.042   9.7150 5.880756 10.75851 
1 1 1    9   17   34 o   28.909   5.8573   6.6259   2.7215   5.2589   2.9343   15.039   7.2793   22.028   6.3257   35.790   9.8599 -13.76162 11.71465 
1 1 1    9   17   35 o   93.704   2.3812   89.003   3.3211   88.910   3.6389   89.466   8.1258   94.047   1.9346   93.361   4.3518 0.6860733 4.762469 
1 1 1    9   17   36 o   36.552   5.4553   13.262   2.8708   12.627   3.0946   17.180   7.6876   35.039   4.4160   38.064   9.9771 -3.025135 10.91069 
1 1 1    9   17   37 o   72.269   3.3572   59.920   3.2737   62.488   3.5610   45.905   8.3189   78.745   2.2611   65.792   6.3221 12.95276 6.714300 
1 1 1    9   17   38 o   33.802   6.0705   11.361   3.1107   10.754   3.3382   15.370   8.5732   32.129   5.1951   35.476   10.973 -3.346954 12.14104 
1 1 1    9   17   39 o   59.925   4.1716   37.896   3.3693   37.895   3.6233   37.900   9.1601   61.124   2.9639   58.726   7.7990 2.397648 8.343175 
1 1 1    9   17   40 o   27.571   6.6808   5.7764   3.2794   4.4015   3.5189   14.855   9.0425   20.637   7.0721   34.505   11.337 -13.86799 13.36170 
1 1 1    9   17   41 o   56.873   4.4530   34.914   3.5405   35.138   3.8426   33.656   9.1100   58.761   3.2697   54.985   8.2840 3.776184 8.905939 
1 1 1    9   17   42 o   43.885   5.0158   15.795   3.5166   13.012   3.8317   30.662   8.8559   35.261   5.4334   52.509   8.4327 -17.24865 10.03160 
1 1 1    9   17   43 o   61.451   4.0469   40.561   3.7170   41.004   4.0988   38.510   8.8195   63.490   3.2279   59.413   7.4222 4.077583 8.093745 
1 1 1    9   17   44 o   42.492   5.5462   18.833   3.6716   17.908   4.0741   22.834   8.4716   41.456   4.9138   43.529   9.9446 -2.072990 11.09234 
1 1 1    9   17   45 o   72.655   3.4413   57.895   3.8897   59.925   4.3637   50.039   8.5820   76.874   2.8382   68.435   6.2702 8.438995 6.882599 
1 1 1    9   17   46 o   21.255   6.2280   2.6002   3.6370   2.1483   4.0814   4.3426   8.0145   18.130   7.3080   24.380   10.087 -6.249447 12.45602 
1 1 1    9   17   47 f   50.733   4.0648   23.111   3.5653   19.520   4.0127   36.571   7.7693   43.335   4.6299   58.132   6.6825 -14.79714 8.129666 
1 1 1    9   17   48 o   40.109   5.5467   16.989   4.4495   16.989   4.4495  ?   ?    40.109   5.5467  ?   ?       ?      ? 
1 1 1    9   17   49 o   27.477   7.1500   7.0639   4.8252   4.2828   5.7089   14.020   9.0285   22.067   8.7347   32.887   11.322 -10.82083 14.30009 
1 1 1    9   17   50 o   29.531   7.1120   9.7158   4.7417   6.9422   5.6699   16.169   8.6482   24.625   8.9227   34.436   11.077 -9.810434 14.22395 
1 1 1    9   17   51 o   25.923   6.8488   5.0960   4.6186   1.2779   5.4748   14.520   8.6015   18.830   8.0853   33.017   11.057 -14.18706 13.69757 
1 1 1    9   17   52 o   38.627   6.5021   15.841   4.6477   11.474   5.4713   27.159   8.8083   30.688   8.5824   46.566   9.7699 -15.87743 13.00421 
1 1 1    9   17   53 o   31.337   6.9239   9.7031   4.5678   5.4423   5.3120   21.794   8.9485   22.613   8.5587   40.061   10.886 -17.44797 13.84778 
1 1 1    9   17   54 o   43.729   10.862   25.678   9.4689   25.678   9.4689  ?   ?    43.729   10.862  ?   ?       ?      ? 
1 1 1    9   18    0 o   31.973   8.3377   14.302   5.3759   20.860   8.0076   8.9218   7.2535   40.475   11.436   23.471   12.137 0.000000 0.000000 
1 1 1    9   18    1 o   65.670   3.0351   44.122   3.9861   43.535   5.6002   44.726   5.6749   65.227   4.2928   66.113   4.2918 -0.8860779 6.070237 
1 1 1    9   18    2 o   34.605   5.6575   13.467   3.8585   15.672   5.4076   11.181   5.5073   37.751   7.4267   31.459   8.5365 6.292784 11.31497 
1 1 1    9   18    3 o   39.078   5.1535   16.647   3.9111   13.232   5.4851   20.178   5.5782   34.349   8.1055   43.808   6.3668 -9.458862 10.30704 
1 1 1    9   18    4 o   58.437   3.4446   35.235   4.0128   31.947   5.6578   38.564   5.6922   55.611   5.0869   61.262   4.6458 -5.651333 6.889117 
1 1 1    9   18    5 o   72.477   2.8936   53.659   4.1936   54.938   5.9457   52.392   5.9157   73.351   4.0529   71.602   4.1310 1.748436 5.787143 
1 1 1    9   18    6 o   51.417   3.9323   27.516   4.0319   30.091   5.7387   25.006   5.6660   53.876   5.3259   48.958   5.7867 4.918362 7.864508 
1 1 1    9   18    7 o   64.680   3.2031   42.978   4.1349   46.462   5.8831   39.576   5.8128   67.332   4.3687   62.029   4.6856 5.302597 6.406262 
1 1 1    9   18    8 o   48.730   4.1007   24.792   3.9964   24.444   5.6324   25.144   5.6713   48.379   5.8211   49.082   5.7774 -0.7026863 8.201437 
1 1 1    9   18    9 o   18.242   5.5864  -0.5655   3.8910   2.3304   5.4560  -3.5629   5.5508   20.450   8.3722   16.034   7.3984 4.415180 11.17274 
1 1 1    9   18   10 o   23.293   5.9091   4.4009   3.8947   9.0392   5.4138  -0.5746   5.6072   28.416   8.7061   18.170   7.9923 10.24584 11.81829 
1 1 1    9   18   11 o   20.994   5.8208   2.0548   3.9404   6.6803   5.4912  -2.8555   5.6578   25.328   8.8194   16.660   7.5991 8.668013 11.64168 
1 1 1    9   18   12 o   46.691   4.5617   23.597   4.0386   29.065   5.6705   17.968   5.7533   52.928   5.3568   40.453   7.3852 12.47484 9.123382 
1 1 1    9   18   13 o  101.236   2.3687  103.999   4.7947  104.755   6.7160  103.213   6.8474  101.631   3.3041  100.841   3.3951 0.7897873 4.737488 
1 1 1    9   18   14 o   26.907   9.1041   0.0000   0.0000  ?   ?    7.7932   5.8316  ?   ?    26.907   9.1041      ?      ? 
1 1 1    9   18   15 o   55.722   3.7305   32.215   4.1488   32.974   5.7328   31.379   6.0118   56.485   5.0746   54.958   5.4695 1.526585 7.461040 
1 1 1    9   18   16 f   33.803   6.0046   12.967   4.0535   13.090   5.5877   12.831   5.8893   34.046   8.2753   33.559   8.7030 0.4864502 12.00928 
1 1 1    9   18   17 o   30.809   6.3300   10.822   4.1281   10.889   5.7113   10.750   5.9737   30.913   8.8086   30.705   9.0931 0.2080288 12.66004 
1 1 1    9   18   18 o   50.683   4.1802   26.985   4.2274   27.999   5.8638   25.888   6.1003   51.773   5.6630   49.593   6.1503 2.179253 8.360369 
1 1 1    9   18   19 o   26.907   5.0912   5.1741   1.8849   4.3304   1.9824   13.127   6.0861   20.070   4.9607   33.744   8.8922 -13.67472 10.18230 
1 1 1    9   18   20 o   42.709   3.7503   17.471   2.1796   16.941   2.3295   21.202   6.1763   40.917   2.8466   44.501   6.9395 -3.584488 7.500628 
1 1 1    9   18   21 o   21.732   5.5287   3.2059   2.3232   2.3918   2.5107   8.0557   6.1281   16.330   5.9355   27.133   9.3294 -10.80292 11.05748 
1 1 1    9   18   22 o   65.887   2.7568   45.900   2.7143   46.729   2.9933   42.064   6.4383   68.115   2.1972   63.659   5.0568 4.455681 5.513542 
1 1 1    9   18   23 o   76.827   2.4102   59.260   2.9174   58.785   3.2424   61.281   6.6860   76.421   2.1214   77.234   4.3284 -0.8129349 4.820330 
1 1 1    9   18   24 o   97.558   2.0147   97.013   2.6858   97.296   2.8914   95.233   7.2521   98.488   1.4679   96.627   3.7526 1.861221 4.029469 
1 1 1    9   18   25 o   27.539   5.3064   5.7560   1.9910   5.0192   2.0901   12.973   6.5413   21.632   4.9379   33.445   9.3941 -11.81280 10.61286 
1 1 1    9   18   26 o   32.603   5.1196   11.713   2.1071   11.773   2.2200   11.171   6.6912   34.062   3.2588   31.145   9.7067 2.916691 10.23912 
1 1 1    9   18   27 f   52.117   3.5463   28.549   2.2469   28.668   2.3785   27.562   6.8520   53.354   2.2290   50.881   6.7333 2.472527 7.092672 
1 1 1    9   18   28 o   18.409   5.4055   1.8745   2.2554   1.8934   2.3868   1.7168   6.8918   15.269   5.7487   21.549   9.1559 -6.279488 10.81105 
1 1 1    9   18   29 f   44.489   4.8932   24.828   2.3998   25.748   2.5438   17.386   7.2356   50.500   2.5187   38.478   9.4568 12.02166 9.786414 
1 1 1    9   18   30 o   18.134   5.3380   2.0849   2.3759   2.5275   2.5114  -1.6873   7.3321   16.556   5.9443   19.713   8.8681 -3.156965 10.67604 
1 1 1    9   18   31 o   57.289   3.6411   35.725   2.5423   36.177   2.6989   32.169   7.5721   59.906   2.2526   54.672   6.9251 5.234604 7.282288 
1 1 1    9   18   32 o   26.311   6.8949   5.4242   2.5994   5.2009   2.6642   9.8426   11.851   21.798   5.9475   30.824   12.441 -9.026402 13.78977 
1 1 1    9   18   33 o   63.948   4.7417   40.802   3.0321   40.304   3.1365   47.919   11.851   63.153   2.4832   64.743   9.1525 -1.589386 9.483430 
1 1 1    9   18   34 o   44.437   6.5107   21.707   3.1489   21.507   3.2759   24.143   11.417   45.899   3.5686   42.975   12.523 2.923767 13.02137 
1 1 1    9   18   35 o   31.553   7.2492   9.8272   3.9005   9.1706   4.1597   14.607   11.224   28.582   7.2601   34.524   12.550 -5.942053 14.49833 
1 1 1    9   18   36 o   50.336   4.5832   29.764   3.2567   31.254   3.6188   23.414   7.4690   55.428   3.2644   45.244   8.5655 10.18413 9.166497 
1 1 1    9   18   37 o   31.196   5.9036   10.264   3.0897   9.7296   3.3997   12.797   7.4055   29.868   5.9011   32.523   10.227 -2.655027 11.80720 
1 1 1    9   18   38 o   39.401   5.1829   16.198   3.1804   15.534   3.5304   19.056   7.3267   38.718   4.5591   40.084   9.3094 -1.365974 10.36587 
1 1 1    9   18   39 o   20.320   5.8857   2.7498   3.2672   2.8676   3.6561   2.2828   7.2798   18.484   7.0698   22.155   9.4118 -3.671801 11.77134 
1 1 1    9   18   40 o   53.814   3.9244   30.855   3.4142   31.089   3.8515   29.995   7.3773   55.153   3.4917   52.475   7.0294 2.678719 7.848853 
1 1 1    9   18   41 o   28.012   6.3576   7.7661   3.4797   6.4692   3.9274   12.501   7.5045   24.045   7.4251   31.980   10.322 -7.935524 12.71522 
1 1 1    9   18   42 o   60.137   3.7466   37.411   3.9108   36.805   4.5161   39.230   7.8197   59.898   3.7698   60.376   6.4758 -0.4774780 7.493195 
1 1 1    9   18   43 o   68.934   4.3322   48.358   5.1515   45.784   5.8869   56.774   10.643   66.372   4.4348   71.495   7.4434 -5.122765 8.664402 
1 1 1    9   18   44 o   29.798   7.3378   10.751   4.9020   10.150   5.6517   12.579   9.8493   28.759   8.9124   30.837   11.659 -2.078257 14.67556 
1 1 1    9   18   45 o   25.346   6.5875   7.4603   4.7970   10.478   5.5678  -1.2298   9.4489   29.223   8.8043   21.469   9.8012 7.753868 13.17493 
1 1 1    9   18   46 o   38.530   6.2612   21.120   4.7068   25.072   5.4761   9.9427   9.2087   48.315   5.6671   28.744   11.167 19.57083 12.52233 
1 1 1    9   18   47 o   33.380   6.9341   13.965   4.5870   13.624   5.3242   14.947   9.0352   33.763   7.9976   32.998   11.330 0.7644272 13.86824 
1 1 1    9   18   48 o   25.244   6.8724   6.8319   4.4680   6.1833   5.2025   8.6548   8.7216   23.434   8.5415   27.054   10.769 -3.620441 13.74481 
1 1 1    9   18   49 o   24.604   10.350   5.4004   8.6615   5.4004   8.6615  ?   ?    24.604   10.350  ?   ?       ?      ? 
1 1 1    9   19    0 o   54.394   5.9723   30.976   5.9375   38.316   10.116   27.119   7.3336   58.969   9.0403   49.819   7.8069 0.000000 0.000000 
1 1 1    9   19    1 o   38.462   5.4675   16.383   4.1280   13.539   5.8089   19.285   5.8673   34.433   8.4798   42.491   6.9041 -8.057762 10.93498 
1 1 1    9   19    2 o   35.697   5.8678   14.450   4.1355   11.757   5.7605   17.314   5.9407   32.010   8.7504   39.383   7.8201 -7.373005 11.73553 
1 1 1    9   19    3 o   50.711   4.2375   27.226   4.1907   20.254   5.8300   34.679   6.0281   43.641   6.6796   57.782   5.2163 -14.14086 8.475033 
1 1 1    9   19    4 o   92.671   2.5281   87.419   4.6851   86.573   6.5627   88.299   6.6905   92.222   3.5581   93.120   3.5924 -0.8985443 5.056225 
1 1 1    9   19    5 o   28.304   5.9376   8.2912   4.0945   2.0990   5.7293   14.756   5.8538   20.518   8.5112   36.090   8.2812 -15.57192 11.87514 
1 1 1    9   19    6 o   16.618   5.3763  -2.9261   4.0207  -3.4924   5.7185  -2.3724   5.6543   16.320   7.5223   16.915   7.6834 -0.5952797 10.75265 
1 1 1    9   19    7 o   60.003   3.5279   37.366   4.2156   33.757   5.9923   40.903   5.9317   57.015   5.2550   62.990   4.7084 -5.975502 7.055839 
1 1 1    9   19    8 o   21.127   6.0995   2.5961   4.1080   1.2465   5.8725   3.8892   5.7486   19.965   8.4661   22.288   8.7831 -2.323063 12.19906 
1 1 1    9   19    9 o   23.341   6.0372   4.0195   4.1113  -1.3161   5.8216   9.3280   5.8068   17.913   7.9844   28.770   9.0577 -10.85711 12.07448 
1 1 1    9   19   10 o   48.366   4.3844   24.664   4.2344   23.283   6.0150   26.021   5.9619   46.940   6.4072   49.793   5.9867 -2.853123 8.768889 
1 1 1    9   19   11 o   47.623   4.5824   24.115   4.3193   20.253   6.0871   28.033   6.1299   43.549   6.9889   51.698   5.9286 -8.149368 9.164717 
1 1 1    9   19   12 o   53.653   4.1066   30.135   4.4020   28.298   6.1542   32.061   6.2990   51.930   5.9256   55.377   5.6873 -3.447605 8.213260 
1 1 1    9   19   13 o   28.388   6.5560   8.9843   4.3459   10.832   6.0832   7.0587   6.2109   30.705   9.1932   26.072   9.3493 4.633562 13.11197 
1 1 1    9   19   14 o   50.578   4.4032   27.012   4.4518   26.645   6.1808   27.408   6.4174   50.255   6.1494   50.902   6.3037 -0.6468849 8.806371 
1 1 1    9   19   15 o   38.159   5.6539   16.302   4.3822   8.1092   5.9961   25.695   6.4205   27.157   9.2316   49.161   6.5302 -22.00318 11.30773 
1 1 1    9   19   16 o   90.642   2.7093   83.946   4.9094   83.035   6.8286   84.920   7.0632   90.156   3.7871   91.128   3.8754 -0.9723663 5.418575 
1 1 1    9   19   17 o   65.066   3.5116   44.016   4.5544   45.342   6.2554   42.521   6.6438   66.223   4.7230   63.909   5.1979 2.314034 7.023139 
1 1 1    9   19   18 o   30.050   6.6413   10.411   4.4169   9.8994   6.0282   11.003   6.4904   29.353   9.2263   30.746   9.5554 -1.393215 13.28270 
1 1 1    9   19   19 f   33.063   6.4486   12.497   4.5431   8.4537   6.1917   17.212   6.6865   27.556   9.3810   38.570   8.8508 -11.01399 12.89724 
1 1 1    9   19   20 o   24.001   6.5788   4.1442   4.7589  -0.0746   6.5081   8.9920   6.9765   19.651   8.6273   28.351   9.9343 -8.699661 13.15753 
1 1 1    9   19   21 o   33.265   7.1688   13.264   5.1831   12.661   7.0044   13.994   7.7056   32.563   9.8880   33.968   10.382 -1.405159 14.33766 
1 1 1    9   19   22 o   52.594   5.5689   30.519   5.8213   30.089   7.7995   31.059   8.7469   52.449   7.4353   52.739   8.2926 -0.2901421 11.13781 
1 1 1    9   19   23 o   79.078   6.1016   0.0000   0.0000  ?   ?    66.511   9.6501  ?   ?    79.078   6.1016      ?      ? 
1 1 1    9   19   24 o  106.021   4.5238  144.184   6.8288  240.452   9.4276   37.922   9.9049  153.869   3.0635   58.174   8.5132 95.69481 9.047639 
1 1 1    9   19   25 o   85.651   4.0813   77.316   6.9699   77.860   9.5208   76.688   10.231   86.157   5.5253   85.144   6.0082 1.012390 8.162539 
1 1 1    9   19   26 o   54.873   6.2819   34.270   6.6852   35.667   9.0929   32.627   9.8626   56.928   7.9863   52.817   9.6990 4.111271 12.56384 
1 1 1    9   19   27 o   56.848   6.0058   36.838   6.5273   41.966   8.9572   31.032   9.5317   62.226   7.1973   51.469   9.6166 10.75788 12.01167 
1 1 1    9   19   28 o   22.808   6.4564   4.2246   4.4284   6.1022   5.1116  -1.4256   8.8670   24.049   8.4958   21.566   9.7242 2.482872 12.91277 
1 1 1    9   19   29 o   32.464   5.8663   13.979   4.4810   18.960   5.3096   1.6489   8.3538   42.111   6.3042   22.817   9.8950 19.29436 11.73262 
1 1 1    9   19   30 o   26.899   6.7702   8.0102   4.4140   8.5133   5.2659   6.8215   8.0944   27.263   8.6312   26.534   10.433 0.7290249 13.54047 
1 1 1    9   19   31 o   41.149   5.7981   17.776   4.2550   15.399   5.0109   23.920   8.0562   37.210   6.9907   45.087   9.2521 -7.877487 11.59613 
1 1 1    9   19   32 o   62.176   3.6339   38.607   3.8480   36.957   4.3754   44.240   8.0849   60.081   3.6412   64.270   6.2898 -4.188564 7.267750 
1 1 1    9   19   33 o   39.306   5.6523   18.723   3.7123   19.876   4.2601   15.084   7.5676   43.636   4.8813   34.975   10.196 8.661041 11.30457 
1 1 1    9   19   34 o   17.513   5.5782  -1.0444   3.6793  -1.1019   4.2938  -0.8855   7.1373   15.294   6.8361   19.732   8.8167 -4.437411 11.15645 
1 1 1    9   19   35 o   32.510   6.1112   12.576   3.7823   12.965   4.4091   11.493   7.3597   34.161   6.6920   30.859   10.228 3.301561 12.22236 
1 1 1    9   19   36 o   71.339   4.1887   50.021   5.0092   46.492   5.6304   63.420   10.970   66.990   4.2024   75.689   7.2470 -8.698540 8.377322 
1 1 1    9   19   37 o   56.199   5.8225   38.301   5.0385   39.699   5.7391   33.598   10.523   61.425   4.6717   50.973   10.667 10.45141 11.64505 
1 1 1    9   19   38 o   20.959   6.5361   1.6255   4.9098   2.5959   5.6295  -1.4587   10.036   20.076   8.3891   21.842   10.025 -1.765558 13.07216 
1 1 1    9   19   39 o   25.397   6.8881   7.1535   4.9294   8.9377   5.7299   2.0726   9.6691   27.259   9.0244   23.535   10.409 3.723856 13.77613 
1 1 1    9   19   40 o   30.502   6.9600   12.262   4.9132   13.904   5.7927   8.0543   9.2754   33.856   8.5481   27.148   10.986 6.708729 13.92008 
1 1 1    9   19   41 o   30.426   7.2896   11.378   4.9093   10.178   5.7911   14.440   9.2554   28.583   9.0517   32.269   11.429 -3.686457 14.57913 
1 1 1    9   19   42 o   21.113   6.4689  -3.5778   4.8654  -9.1283   5.7194   10.957   9.2554   13.186   6.4546   29.040   11.213 -15.85397 12.93781 
1 1 1    9   19   43 o   54.890   6.7825   33.683   7.4459   33.683   7.4459  ?   ?    54.890   6.7825  ?   ?       ?      ? 
1 1 1    9   20    0 o   25.970   9.5906   11.449   6.3053   10.977   11.271   11.664   7.6072   25.259   14.421   26.681   12.647 0.000000 0.000000 
1 1 1    9   20    1 f   24.696   6.5278   5.7656   4.4621   3.0756   6.2993   8.4744   6.3214   21.876   8.9827   27.516   9.4740 -5.640734 13.05550 
1 1 1    9   20    2 o   24.097   6.5402   5.2974   4.4729   3.6981   6.3204   6.9019   6.3309   22.460   9.0772   25.734   9.4182 -3.273741 13.08047 
1 1 1    9   20    3 o   24.395   6.5637   5.4253   4.5470   2.8630   6.4715   7.9234   6.3901   21.886   9.0602   26.904   9.4996 -5.017841 13.12742 
1 1 1    9   20    4 o   24.218   6.2897   4.0897   4.6133  -2.8782   6.5494   10.951   6.4993   17.870   8.1588   30.565   9.5746 -12.69526 12.57934 
1 1 1    9   20    5 o   54.107   4.5351   31.806   4.7392   22.977   6.7267   40.508   6.6780   45.995   7.3123   62.220   5.3665 -16.22417 9.070236 
1 1 1    9   20    6 o   37.595   5.8303   16.647   4.6977   6.2921   6.7179   26.556   6.5717   25.359   9.6171   49.830   6.5941 -24.47085 11.66066 
1 1 1    9   20    7 o   28.785   6.3283   8.6135   4.6713   1.2174   6.6597   15.777   6.5541   20.793   8.9224   36.777   8.9768 -15.98469 12.65667 
1 1 1    9   20    8 o   61.188   3.9525   39.207   4.8319   41.450   7.0135   37.180   6.6665   62.856   5.5791   59.520   5.6002 3.335880 7.904939 
1 1 1    9   20    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   20   10 o   47.425   5.0890   24.334   4.8252   25.153   6.8561   23.530   6.7921   48.262   7.1030   46.587   7.2896 1.674770 10.17798 
1 1 1    9   20   11 o   47.457   5.0732   24.382   4.8113   25.514   6.8222   23.263   6.7863   48.633   7.0140   46.282   7.3315 2.351215 10.14630 
1 1 1    9   20   12 o   72.559   3.4188   54.647   4.9591   56.771   7.0501   52.568   6.9769   73.993   4.7641   71.125   4.9047 2.867653 6.837553 
1 1 1    9   20   13 o   47.641   4.9545   24.590   4.7066   22.652   6.6761   26.505   6.6363   45.608   7.3190   49.674   6.6798 -4.066467 9.908948 
1 1 1    9   20   14 o   45.515   5.1413   22.579   4.6770   22.484   6.7252   22.669   6.5086   45.346   7.4153   45.684   7.1235 -0.3374786 10.28258 
1 1 1    9   20   15 o   28.645   6.7559   9.4885   4.5579   8.4749   6.5028   10.467   6.3902   27.456   9.5939   29.834   9.5145 -2.377844 13.51183 
1 1 1    9   20   16 o   21.277   6.2981   2.2908   4.5325   0.9191   6.3939   3.6764   6.4261   20.112   8.6885   22.441   9.1199 -2.329082 12.59613 
1 1 1    9   20   17 o   63.263   3.7157   41.954   4.6813   37.198   6.5367   46.962   6.7074   59.443   5.4983   67.082   4.9994 -7.639034 7.431372 
1 1 1    9   20   18 o   39.773   5.7903   18.094   4.5320   13.932   6.3938   22.297   6.4247   34.268   9.1528   45.277   7.0949 -11.00874 11.58065 
1 1 1    9   20   19 o   37.426   6.1833   16.376   4.5534   15.017   6.3744   17.792   6.5065   35.692   8.9405   39.161   8.5440 -3.469143 12.36653 
1 1 1    9   20   20 o   35.821   6.4127   15.184   4.6074   14.023   6.4218   16.417   6.6141   34.335   9.1738   37.307   8.9629 -2.971874 12.82543 
1 1 1    9   20   21 o   40.251   5.8657   18.430   4.6514   14.809   6.4021   22.478   6.7694   35.323   9.0275   45.178   7.4919 -9.854839 11.73131 
1 1 1    9   20   22 o   38.567   6.1386   17.310   4.6443   13.924   6.3435   21.221   6.8184   34.159   9.1137   42.976   8.2262 -8.816975 12.27717 
1 1 1    9   20   23 o   18.967   5.9881  -0.9425   4.6129  -1.9707   6.3072   0.2402   6.7640   17.922   8.1339   20.011   8.7902 -2.088421 11.97614 
1 1 1    9   20   24 o   48.445   5.5099   28.069   4.8037   40.501   6.6734   14.701   6.9201   62.029   5.3793   34.861   9.6177 27.16825 11.01987 
1 1 1    9   20   25 o   30.008   7.7542   6.8896   5.7008   2.2790   6.6248   20.046   11.191   21.381   9.0255   38.634   12.612 -17.25235 15.50841 
1 1 1    9   20   26 o   26.265   7.9574   2.0699   7.9755   11.591   11.478  -6.8198   11.090   31.317   12.389   21.212   9.9902 10.10467 15.91479 
1 1 1    9   20   27 o   48.521   8.5086   31.793   8.2663   36.461   11.871   27.399   11.518   52.665   11.584   44.377   12.466 8.287643 17.01712 
1 1 1    9   20   28 o   51.977   7.9009   36.544   8.3670   51.589   11.951   22.081   11.718   65.530   9.1190   38.425   12.905 27.10530 15.80185 
1 1 1    9   20   29 o   40.555   9.0044   24.409   8.2807   29.281   11.885   19.812   11.544   44.747   12.693   36.363   12.776 8.384251 18.00886 
1 1 1    9   20   30 o   61.742   6.7311   46.276   8.3107   46.050   11.651   46.511   11.858   61.672   9.4459   61.812   9.5918 -0.1403198 13.46213 
1 1 1    9   20   31 o   30.518   8.6064   11.361   8.1108   15.955   11.411   6.6690   11.531   33.710   12.594   27.327   11.734 6.383514 17.21278 
1 1 1    9   20   32 o   50.012   7.7652   33.913   8.0663   48.606   11.424   19.305   11.391   63.828   8.9492   36.196   12.693 27.63155 15.53050 
1 1 1    9   20   33 o   29.565   8.3876   10.660   7.8986   16.482   11.010   4.4862   11.337   33.563   12.404   25.567   11.294 7.995888 16.77528 
1 1 1    9   20   34 o   37.357   8.9058   21.094   8.0568   25.551   11.384   16.622   11.404   41.286   12.620   33.428   12.570 7.857315 17.81158 
1 1 1    9   20   35 o   62.933   6.8135   49.110   8.5752   48.666   12.038   49.567   12.218   62.687   9.6017   63.179   9.6696 -0.4912338 13.62692 
1 1 1    9   20   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   21    0 o   14.727   7.2548  -5.4903   7.1519  -8.3813   11.304  -3.5607   9.2354   14.728   10.390   14.725   10.128 0.000000 0.000000 
1 1 1    9   21    1 o   33.267   8.5740   12.575   8.0969   21.981   11.478   3.2571   11.424   40.291   12.741   26.244   11.477 14.04701 17.14793 
1 1 1    9   21    2 o   52.960   8.1236   35.665   8.3777   40.612   11.858   30.736   11.838   57.536   10.705   48.383   12.222 9.152874 16.24722 
1 1 1    9   21    3 o   46.965   8.8438   29.544   8.5566   34.052   12.031   24.930   12.172   51.335   11.934   42.594   13.055 8.741180 17.68763 
1 1 1    9   21    4 o   25.947   8.1524   1.4463   8.6016   5.5359   12.118  -2.7066   12.212   27.909   12.008   23.985   11.030 3.923893 16.30478 
1 1 1    9   21    5 o   39.739   9.2574   21.634   8.7691   15.915   12.352   27.446   12.452   34.829   13.084   44.649   13.099 -9.819294 18.51473 
1 1 1    9   21    6 o   87.760   5.2777   85.047   9.2605   87.950   13.253   82.278   12.946   89.268   7.4229   86.252   7.5045 3.016029 10.55542 
1 1 1    9   21    7 o   57.413   7.6683   40.948   8.5676   36.661   12.385   44.882   11.865   53.075   11.955   61.750   9.6069 -8.674610 15.33651 
1 1 1    9   21    8 o   31.504   8.7463   12.017   8.0590   11.417   11.938   12.518   10.924   31.212   12.533   31.797   12.203 -0.5857563 17.49250 
1 1 1    9   21    9 o   45.768   8.6305   28.243   8.0144   28.807   12.025   27.793   10.750   45.633   12.711   45.904   11.678 -0.2702904 17.26096 
1 1 1    9   21   10 o   40.240   8.7494   22.914   7.9693   17.850   11.938   26.985   10.703   35.603   12.943   44.876   11.777 -9.272346 17.49885 
1 1 1    9   21   11 o   31.644   8.5679   12.906   7.9035   7.4804   11.764   17.370   10.670   28.037   11.939   35.250   12.292 -7.212914 17.13585 
1 1 1    9   21   12 o   22.338   7.3507  -2.9635   7.9374  -3.5700   11.804  -2.4630   10.723   22.555   10.552   22.122   10.236 0.4325504 14.70138 
1 1 1    9   21   13 o   27.170   8.0625   4.8961   7.9089   15.628   11.738  -4.0278   10.703   33.012   12.656   21.329   9.9927 11.68299 16.12504 
1 1 1    9   21   14 o   34.832   8.9055   17.608   8.0454   21.901   11.818   13.900   10.984   37.998   12.960   31.666   12.217 6.331270 17.81090 
1 1 1    9   21   15 o   68.764   6.1033   55.828   8.3803   60.150   12.185   51.949   11.544   71.404   8.5323   66.123   8.7294 5.280968 12.20665 
1 1 1    9   21   16 o   73.838   5.7443   63.065   8.4557   69.666   12.192   56.947   11.738   77.923   7.8228   69.753   8.4138 8.170029 11.48866 
1 1 1    9   21   17 o   64.968   6.7302   51.402   8.4293   59.510   11.978   43.448   11.865   71.499   8.3763   58.436   10.537 13.06355 13.46049 
1 1 1    9   21   18 o   44.437   8.7502   28.163   8.4083   35.987   11.871   20.286   11.911   51.765   11.735   37.109   12.983 14.65574 17.50043 
1 1 1    9   21   19 o   30.371   8.6592   11.120   8.3869   16.142   11.511   5.4371   12.245   33.778   12.643   26.963   11.836 6.814905 17.31830 
1 1 1    9   21   20 o   28.926   8.5940   9.3084   8.4005   7.5004   11.391   11.464   12.438   27.557   11.742   30.295   12.552 -2.737509 17.18793 
1 1 1    9   21   21 o   33.535   9.0314   16.550   8.6052   20.072   11.691   12.385   12.712   36.419   12.850   30.651   12.694 5.767689 18.06286 
1 1 1    9   21   22 o   32.509   8.9176   15.075   8.7646   21.347   11.978   7.8474   12.859   37.090   13.015   27.927   12.194 9.163485 17.83526 
1 1 1    9   21   23 o   26.385   8.1585   4.2807   8.6931   12.492   12.005  -4.7725   12.605   30.385   12.426   22.385   10.576 7.999374 16.31699 
1 1 1    9   21   24 o   28.490   8.5862   9.0709   8.6979   5.7408   12.392   12.305   12.212   26.654   11.787   30.325   12.489 -3.670700 17.17245 
1 1 1    9   21   25 o   34.245   9.3020   17.839   9.0463   14.427   12.665   21.394   12.926   31.785   12.848   36.705   13.455 -4.920740 18.60407 
1 1 1    9   22    0 o   39.859   15.882   26.732   12.192   26.732   12.192   26.732   12.192   39.859   15.882   39.859   15.882 0.000000 0.000000 
1 1 1    9   22    1 o   30.988   8.8214   13.131   8.4726   15.314   11.678   10.703   12.312   32.517   12.587   29.459   12.363 3.057962 17.64283 
1 1 1    9   22    2 o   31.273   12.518   13.573   11.858   13.573   11.858  ?   ?    31.273   12.518  ?   ?       ?      ? 
1 1 1    9   22    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1    9   22    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0    0 o   13.089   6.4846  -7.0710   5.7990  -7.0266   7.4337  -7.1401   9.2688   12.084   8.4960   14.093   9.7988 0.000000 0.000000 
1 1 1   10    0    1 o   94.800   2.4822   90.817   4.6261   93.852   6.1156   86.757   7.0730   96.709   3.1693   92.890   3.8212 0.000000 0.000000 
1 1 1   10    0    2 o   97.645   2.4027   94.040   4.5979   87.352   5.8904  104.470   7.3561   93.289   3.1650  102.001   3.6159 0.000000 0.000000 
1 1 1   10    0    3 o  120.233   2.2555  143.749   5.3596  137.347   7.0256  152.662   8.2895  117.065   3.0051  123.400   3.3643 0.000000 0.000000 
1 1 1   10    0    4 o  399.770   4.3957  1599.05   35.091  1560.03   48.339  1642.52   51.022  394.627   6.1279  404.913   6.3038 0.000000 0.000000 
1 1 1   10    0    5 o   83.097   3.3152   67.331   4.8915   64.544   5.6983   75.138   9.5357   80.087   3.5729   86.106   5.5853 0.000000 0.000000 
1 1 1   10    0    6 o  503.814   5.5133  2542.36   55.488  2491.32   76.832  2598.01   80.221  498.542   7.7098  509.086   7.8831 0.000000 0.000000 
1 1 1   10    0    7 o  100.607   2.4923  101.711   4.9765  102.502   6.7266  100.754   7.3968  101.063   3.3359  100.152   3.7038 0.000000 0.000000 
1 1 1   10    0    8 o   62.864   3.6170   40.012   4.4700   36.853   5.9974   43.961   6.7047   60.053   5.0628   65.676   5.1672 0.000000 0.000000 
1 1 1   10    0    9 o  153.274   2.2690  235.392   6.9391  237.016   9.5844  233.604   10.060  153.837   3.1180  152.710   3.2971 0.000000 0.000000 
1 1 1   10    0   10 o  225.741   2.6802  509.781   12.079  501.276   16.635  519.268   17.569  223.754   3.7196  227.727   3.8600 0.000000 0.000000 
1 1 1   10    0   11 o   44.354   7.1737   22.966   5.2459   20.219   8.8217   24.469   6.5250   40.089   12.573   48.619   6.9114 0.000000 0.000000 
1 1 1   10    0   12 o  452.034   4.9638  2046.80   44.831  2013.49   62.283  2082.60   64.581  448.227   6.9514  455.841   7.0876 0.000000 0.000000 
1 1 1   10    0   13 o  282.035   3.2068  796.519   18.078  807.300   25.671  785.914   25.461  283.931   4.5232  280.139   4.5471 0.000000 0.000000 
1 1 1   10    0   14 o   81.397   2.9427   67.535   4.6905   71.849   6.2478   61.964   7.1006   84.501   3.7123   78.293   4.5670 0.000000 0.000000 
1 1 1   10    0   15 o  159.184   2.2873  253.172   7.2337  248.201   9.6804  259.459   10.885  157.428   3.0772  160.939   3.3851 0.000000 0.000000 
1 1 1   10    0   16 o  453.023   4.9803  2057.17   45.094  2041.94   63.164  2073.00   64.398  451.319   7.0015  454.727   7.0847 0.000000 0.000000 
1 1 1   10    0   17 o  192.380   2.4601  370.819   9.4416  373.855   12.999  367.428   13.737  193.224   3.3659  191.537   3.5888 0.000000 0.000000 
1 1 1   10    0   18 o   45.219   5.3544   20.716   4.3584   17.112   5.4398   27.177   7.2837   39.273   7.7810   51.165   7.3577 0.000000 0.000000 
1 1 1   10    0   19 o  268.211   3.0854  719.181   16.504  701.513   22.488  739.807   24.297  264.655   4.2510  271.766   4.4730 0.000000 0.000000 
1 1 1   10    0   20 o   43.852   6.2086   23.152   4.3107   26.539   5.3783   17.069   7.2088   50.628   5.4213   37.076   11.171 0.000000 0.000000 
1 1 1   10    0   21 o   24.171   8.0657   7.8211   4.2783   5.7233   5.2919   11.779   7.2690   19.723   10.323   28.619   12.396 0.000000 0.000000 
1 1 1   10    0   22 o  172.428   2.3292  297.820   7.9631  297.809   10.620  297.835   12.035  172.443   3.0816  172.413   3.4934 0.000000 0.000000 
1 1 1   10    0   23 o  188.918   2.4317  357.507   9.1312  357.492   12.291  357.524   13.641  188.931   3.2550  188.906   3.6134 0.000000 0.000000 
1 1 1   10    0   24 o   49.657   4.8987   26.782   4.1233   28.042   5.0072   24.129   7.2677   52.247   4.8708   47.067   8.5007 0.000000 0.000000 
1 1 1   10    0   25 o   73.646   3.1781   54.385   4.3637   53.406   5.3091   56.423   7.6611   72.774   3.6675   74.518   5.1914 0.000000 0.000000 
1 1 1   10    0   26 o  115.217   2.3124  131.265   5.0702  127.116   6.2388  139.335   8.7011  112.617   2.7737  117.817   3.7007 0.000000 0.000000 
1 1 1   10    0   27 o  286.229   3.2531  817.945   18.534  789.513   24.917  853.157   27.730  280.699   4.4409  291.760   4.7550 0.000000 0.000000 
1 1 1   10    0   28 o   85.505   2.7626   73.039   4.2352   72.263   4.9914   75.033   8.0028   84.829   2.9499   86.180   4.6720 0.000000 0.000000 
1 1 1   10    0   29 o  219.195   2.6449  481.548   11.555  483.779   15.784  478.971   16.963  219.759   3.5934  218.632   3.8820 0.000000 0.000000 
1 1 1   10    0   30 f  103.825   2.4780  108.978   4.7637  110.211   5.7709  106.339   8.4396  104.843   2.7564  102.808   4.1189 0.000000 0.000000 
1 1 1   10    0   31 o  253.007   2.9479  639.809   14.836  624.878   19.921  658.402   22.230  249.722   3.9908  256.292   4.3397 0.000000 0.000000 
1 1 1   10    0   32 o  170.524   2.7855  291.181   9.3891  294.612   14.394  288.641   12.387  171.365   4.2053  169.684   3.6539 0.000000 0.000000 
1 1 1   10    0   33 f  174.300   2.3684  305.077   8.1295  308.363   10.660  300.510   12.567  175.456   3.0399  173.143   3.6327 0.000000 0.000000 
1 1 1   10    0   34 o   53.801   4.2899   30.280   3.8139   30.752   4.3888   28.823   7.7080   54.977   4.0349   52.624   7.5718 0.000000 0.000000 
1 1 1   10    0   35 o  220.185   3.3491  491.156   13.461  498.255   16.116  474.782   24.476  222.999   3.6157  217.370   5.6385 0.000000 0.000000 
1 1 1   10    0   36 o  142.889   2.2339  202.477   6.1228  197.081   7.6086  212.393   10.314  140.258   2.7146  145.520   3.5484 0.000000 0.000000 
1 1 1   10    0   37 f   61.791   3.6976   41.664   3.7857   44.289   4.4078   34.283   7.3906   66.261   3.3442   57.320   6.5959 0.000000 0.000000 
1 1 1   10    0   38 o   83.250   2.6739   68.139   3.9417   66.216   4.5905   73.537   7.6908   81.193   2.8345   85.308   4.5348 0.000000 0.000000 
1 1 1   10    0   39 o  102.494   2.3862  105.915   4.4586  106.519   5.3276  104.506   8.1452  103.076   2.5879  101.911   4.0097 0.000000 0.000000 
1 1 1   10    0   40 o   49.288   4.9276   27.223   3.5735   28.432   4.0866   23.295   7.3661   52.851   3.9088   45.726   9.0468 0.000000 0.000000 
1 1 1   10    0   41 o   17.639   6.5280  -3.4716   3.4451  -8.5185   3.9823   11.541   6.8684   6.9241   5.0884   28.354   12.024 0.000000 0.000000 
1 1 1   10    0   42 o   12.708   6.0407  -1.6064   3.4173  -2.4842   3.9297   1.1161   6.9207   9.4827   6.5496   15.934   10.152 0.000000 0.000000 
1 1 1   10    0   43 o   41.122   5.2720   17.376   3.4272   16.212   3.9403   20.991   6.9453   39.216   5.1656   43.029   9.1920 0.000000 0.000000 
1 1 1   10    0   44 o   52.036   3.8144   27.220   3.4305   26.343   3.9788   29.759   6.7716   50.819   3.9621   53.253   6.5193 0.000000 0.000000 
1 1 1   10    0   45 o   11.892   5.7573  -2.7871   3.4062  -3.9101   3.9684   0.3554   6.6383   8.7300   6.1579   15.053   9.7296 0.000000 0.000000 
1 1 1   10    0   46 f   19.570   7.3485   4.7666   3.4486   3.5918   4.0097   8.1052   6.7596   15.915   8.7872   23.224   11.781 0.000000 0.000000 
1 1 1   10    0   47 o   73.778   2.7618   52.822   3.7165   49.798   4.3924   60.443   6.9728   70.313   3.1369   77.243   4.5463 0.000000 0.000000 
1 1 1   10    0   48 o   26.954   7.0477   7.8603   3.4775   4.8385   4.0682   16.058   6.7009   18.002   9.1376   35.906   10.732 0.000000 0.000000 
1 1 1   10    0   49 o  215.400   2.5619  465.439   11.015  470.230   15.232  460.186   15.947  216.580   3.5185  214.221   3.7246 0.000000 0.000000 
1 1 1   10    0   50 o   43.500   5.5414   22.604   3.4880   24.467   4.0767   17.515   6.7380   48.857   4.2328   38.142   10.243 0.000000 0.000000 
1 1 1   10    0   51 o  202.527   2.4619  411.726   9.9475  418.382   13.727  404.366   14.435  204.273   3.3620  200.780   3.5974 0.000000 0.000000 
1 1 1   10    0   52 o  136.686   2.1331  187.463   5.6953  187.721   7.3266  187.069   9.0537  136.849   2.6792  136.524   3.3201 0.000000 0.000000 
1 1 1   10    0   53 o  168.213   2.2401  283.725   7.4528  283.461   9.8564  284.078   11.388  168.156   2.9327  168.270   3.3870 0.000000 0.000000 
1 1 1   10    0   54 o  232.357   2.7213  542.032   12.630  546.705   17.590  537.060   18.146  233.408   3.7703  231.305   3.9251 0.000000 0.000000 
1 1 1   10    0   55 o   41.393   4.8619   16.529   3.5289   13.010   4.2224   24.679   6.4264   33.985   7.0377   48.801   6.7098 0.000000 0.000000 
1 1 1   10    0   56 o  103.939   2.2480  108.602   4.4545  108.641   5.5369  108.530   7.4999  104.044   2.6647  103.833   3.6211 0.000000 0.000000 
1 1 1   10    0   57 o   53.469   3.7607   29.709   3.6888   29.874   4.5021   29.373   6.4345   54.054   4.2149   52.883   6.2295 0.000000 0.000000 
1 1 1   10    0   58 o   30.205   6.9186   11.380   3.5007   10.758   4.2250   12.744   6.2521   29.742   8.2232   30.667   11.129 0.000000 0.000000 
1 1 1   10    0   59 o   27.577   7.3523   9.6433   3.6344   7.7887   4.4153   13.541   6.4007   23.356   9.6035   31.798   11.135 0.000000 0.000000 
1 1 1   10    0   60 o  194.302   2.4313  379.297   9.4144  379.145   12.836  379.475   13.850  194.294   3.3053  194.309   3.5666 0.000000 0.000000 
1 1 1   10    0   61 o   67.429   3.0928   46.492   3.9553   46.929   4.9436   45.715   6.5934   68.065   3.6537   66.794   4.9911 0.000000 0.000000 
1 1 1   10    0   62 o  105.881   2.2854  113.337   4.7057  115.068   6.0397  110.661   7.5068  107.000   2.8267  104.762   3.5920 0.000000 0.000000 
1 1 1   10    0   63 o   68.229   3.2086   49.246   4.1234   54.382   5.2788   41.206   6.6039   73.280   3.6207   63.178   5.2983 0.000000 0.000000 
1 1 1   10    0   64 o  123.981   2.2549  155.070   5.5133  156.945   7.2728  152.536   8.4539  124.934   2.9142  123.029   3.4417 0.000000 0.000000 
1 1 1   10    0   65 o   40.498   6.1901   18.915   4.2330   19.006   5.3310   18.761   6.9638   41.891   6.8225   39.105   10.331 0.000000 0.000000 
1 1 1   10    0   66 o  170.396   2.3706  292.655   8.0600  295.847   11.138  289.147   11.678  171.410   3.2516  169.382   3.4504 0.000000 0.000000 
1 1 1   10    0   67 o   12.091   5.8960  -3.5479   4.3695  -4.6399   5.6409  -1.9099   6.9091   10.631   7.4528   13.551   9.1382 0.000000 0.000000 
1 1 1   10    0   68 f   69.899   3.3819   50.217   4.5826   50.145   5.9104   50.324   7.2563   70.038   4.2519   69.761   5.2602 0.000000 0.000000 
1 1 1   10    0   69 o   75.179   3.1795   58.895   4.5864   62.579   5.9100   53.318   7.2722   78.472   3.7845   71.885   5.1102 0.000000 0.000000 
1 1 1   10    0   70 o   15.411   6.8764   2.0113   4.2572   2.2763   5.3431   1.5507   7.0449   14.964   9.2588   15.857   10.169 0.000000 0.000000 
1 1 1   10    0   71 o   32.800   7.4637   13.381   4.2457   10.347   5.2610   19.049   7.1898   26.832   10.373   38.767   10.735 0.000000 0.000000 
1 1 1   10    0   72 o   36.563   6.8924   17.343   4.2248   19.040   5.2527   14.233   7.1098   41.868   6.6909   31.258   12.052 0.000000 0.000000 
1 1 1   10    0   73 o   17.860   6.4479   3.4102   4.0848   9.0034   4.9782  -8.1152   7.1462   24.695   10.205   11.026   7.8842 0.000000 0.000000 
1 1 1   10    0   74 o   39.846   6.4215   17.896   4.1925   16.206   5.0364   21.710   7.5659   37.637   7.5318   42.056   10.403 0.000000 0.000000 
1 1 1   10    0   75 o   87.878   2.8904   79.111   4.8164   79.906   5.9893   77.655   8.1032   88.783   3.3837   86.974   4.6871 0.000000 0.000000 
1 1 1   10    0   76 o   42.603   6.9871   23.956   4.9402   30.283   6.4946   15.268   7.6102   53.161   6.2546   32.046   12.496 0.000000 0.000000 
1 1 1   10    0   77 o   36.682   7.5986   20.639   6.1111   29.441   7.8335   6.9533   9.7680   51.799   7.9810   21.564   12.933 0.000000 0.000000 
1 1 1   10    0   78 o   12.868   9.0824  -7.0954   8.6648  -7.0954   8.6648  -7.0954   8.6648   12.868   9.0824   12.868   9.0824 0.000000 0.000000 
1 1 1   10    0   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    0   84 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1    0 o  417.845   4.5896  1749.22   38.334  1749.90   54.222  1748.55   54.204  417.926   6.4906  417.764   6.4908 0.000000 0.000000 
1 1 1   10    1    1 o  156.448   1.5397  244.783   4.8168  242.708   6.7424  246.947   6.8837  155.771   2.1642  157.125   2.1905 -1.353928 3.079321 
1 1 1   10    1    2 o  153.278   1.5311  234.674   4.6895  227.520   6.4671  242.607   6.8101  150.819   2.1440  155.738   2.1864 -4.919525 3.062206 
1 1 1   10    1    3 o  230.622   1.9048  532.026   8.7854  527.794   12.341  536.374   12.510  229.692   2.6863  231.551   2.7013 -1.858841 3.809676 
1 1 1   10    1    4 o  125.263   1.5418  156.947   3.8625  156.329   5.4452  157.572   5.4799  125.015   2.1778  125.511   2.1830 -0.4956818 3.083581 
1 1 1   10    1    5 o  232.855   1.9226  542.420   8.9535  544.586   12.713  540.290   12.612  233.316   2.7245  232.394   2.7135 0.9217377 3.845203 
1 1 1   10    1    6 o  176.167   1.6233  310.372   5.7187  306.380   8.0090  314.524   8.1684  175.012   2.2881  177.322   2.3033 -2.310486 3.246629 
1 1 1   10    1    7 o  257.488   2.0880  663.166   10.750  670.581   15.401  656.119   15.013  258.891   2.9743  256.086   2.9313 2.804993 4.176014 
1 1 1   10    1    8 o  173.439   1.6296  300.591   5.6490  292.700   7.8167  309.219   8.1731  171.059   2.2848  175.819   2.3243 -4.759766 3.259223 
1 1 1   10    1    9 o   94.195   1.7773   88.587   3.3447   83.440   4.6222   94.246   4.8460   91.328   2.5305   97.063   2.4963 -5.734322 3.554599 
1 1 1   10    1   10 o  222.639   1.8839  495.884   8.3886  494.830   11.835  496.949   11.892  222.401   2.6607  222.876   2.6678 -0.4754639 3.767829 
1 1 1   10    1   11 o  237.173   1.9705  562.688   9.3461  568.320   13.341  557.258   13.098  238.338   2.7987  236.008   2.7748 2.329895 3.941079 
1 1 1   10    1   12 o  203.838   1.7806  415.664   7.2589  416.973   10.265  414.354   10.266  204.159   2.5141  203.516   2.5221 0.6424408 3.561107 
1 1 1   10    1   13 o  455.408   3.5315  2077.05   32.162  2059.91   45.107  2094.78   45.872  453.500   4.9732  457.316   5.0153 -3.816559 7.062998 
1 1 1   10    1   14 f  187.437   1.7071  351.433   6.3989  348.865   8.9887  354.071   9.1114  186.743   2.4067  188.131   2.4216 -1.387955 3.414129 
1 1 1   10    1   15 o  327.691   2.5867  1074.82   16.953  1075.48   23.985  1074.17   23.964  327.792   3.6586  327.591   3.6576 0.2006531 5.173388 
1 1 1   10    1   16 o  183.931   1.7064  338.303   6.2734  334.403   8.7012  342.525   9.0530  182.829   2.3796  185.034   2.4463 -2.204865 3.412772 
1 1 1   10    1   17 o  333.338   2.6304  1112.33   17.536  1110.26   24.749  1114.42   24.851  333.027   3.7158  333.649   3.7241 -0.6223145 5.260775 
1 1 1   10    1   18 o  275.995   2.2264  762.357   12.290  762.722   17.378  761.991   17.382  276.061   3.1476  275.928   3.1498 0.1324158 4.452885 
1 1 1   10    1   19 o  317.571   2.5176  1009.66   15.991  1010.02   22.600  1009.31   22.628  317.627   3.5577  317.515   3.5633 0.1119080 5.035274 
1 1 1   10    1   20 o  136.983   1.6009  187.740   4.3857  188.961   6.1984  186.516   6.2064  137.429   2.2551  136.536   2.2728 0.8924408 3.201750 
1 1 1   10    1   21 o  168.328   1.6360  283.309   5.5054  276.402   7.6563  290.703   7.9221  166.206   2.3033  170.451   2.3239 -4.244873 3.271915 
1 1 1   10    1   22 o  147.554   1.5933  217.812   4.7013  222.073   6.6953  213.668   6.6030  148.977   2.2471  146.131   2.2593 2.846954 3.186500 
1 1 1   10    1   23 f  223.987   1.8984  502.108   8.5041  506.083   12.086  498.209   11.969  224.865   2.6873  223.109   2.6823 1.755768 3.796844 
1 1 1   10    1   24 o  301.050   2.3999  907.536   14.449  913.529   20.538  901.661   20.333  302.033   3.4000  300.066   3.3880 1.966980 4.799824 
1 1 1   10    1   25 o  207.898   1.8123  432.562   7.5354  431.973   10.639  433.155   10.674  207.756   2.5605  208.040   2.5655 -0.2837219 3.624567 
1 1 1   10    1   26 o  158.061   1.5826  249.741   4.9996  256.492   7.2353  243.571   6.9166  160.103   2.2596  156.020   2.2166 4.082886 3.165259 
1 1 1   10    1   27 o  161.126   1.5948  259.796   5.1391  257.737   7.2729  261.849   7.2626  160.488   2.2659  161.764   2.2448 -1.276215 3.189576 
1 1 1   10    1   28 o  133.328   1.5337  177.652   4.0868  171.921   5.6499  183.941   5.9187  131.076   2.1552  135.580   2.1827 -4.503952 3.067440 
1 1 1   10    1   29 o  257.981   2.1043  666.346   10.857  661.612   15.238  671.226   15.472  257.052   2.9640  258.910   2.9878 -1.858154 4.208630 
1 1 1   10    1   30 o  141.677   1.5386  200.794   4.3587  197.119   6.0889  204.656   6.2421  140.348   2.1692  143.005   2.1825 -2.657333 3.077114 
1 1 1   10    1   31 o  147.426   1.5436  217.531   4.5510  215.109   6.4537  219.926   6.4187  146.609   2.2010  148.243   2.1649 -1.634232 3.087283 
1 1 1   10    1   32 o  118.112   1.5387  139.627   3.6342  138.492   5.1707  140.736   5.1090  117.636   2.1978  118.587   2.1541 -0.9507904 3.077395 
1 1 1   10    1   33 o   94.237   1.6594   88.904   3.1268   87.950   4.4544   89.831   4.3901   93.737   2.3760   94.737   2.3170 -0.9995575 3.318746 
1 1 1   10    1   34 o  149.067   1.5452  222.314   4.6058  226.451   6.5922  218.369   6.4378  150.421   2.1913  147.713   2.1791 2.707977 3.090353 
1 1 1   10    1   35 o  142.363   1.7619  202.676   4.9960  200.516   6.7491  205.296   7.4307  141.531   2.3843  143.195   2.5946 -1.663544 3.523789 
1 1 1   10    1   36 o  249.699   2.3578  624.820   11.771  623.980   16.434  625.704   16.868  249.534   3.2930  249.865   3.3754 -0.3310394 4.715602 
1 1 1   10    1   37 o   65.933   2.0103   43.525   2.6487   41.143   3.7070   46.009   3.7860   64.089   2.8921   67.777   2.7930 -3.687981 4.020562 
1 1 1   10    1   38 o  205.268   1.7630  421.871   7.2376  420.523   10.234  423.219   10.237  204.940   2.4968  205.596   2.4896 -0.6565704 3.525956 
1 1 1   10    1   39 o  181.893   1.6413  331.206   5.9707  331.502   8.4625  330.912   8.4253  181.973   2.3252  181.812   2.3170 0.1612396 3.282558 
1 1 1   10    1   40 o   88.490   1.6348   78.327   2.8916   82.137   4.1529   74.742   4.0286   90.578   2.2924   86.403   2.3313 4.175102 3.269579 
1 1 1   10    1   41 o   39.562   3.1107   15.775   2.4520   17.104   3.4357   14.396   3.5005   41.275   4.1620   37.850   4.6243 3.425064 6.221429 
1 1 1   10    1   42 o   60.527   2.0993   36.715   2.5363   39.823   3.6214   33.723   3.5534   63.046   2.8721   58.009   3.0627 5.036316 4.198698 
1 1 1   10    1   43 o  154.721   1.5273  239.599   4.7254  236.857   6.6121  242.460   6.7558  153.817   2.1493  155.624   2.1705 -1.807068 3.054639 
1 1 1   10    1   44 o   58.057   2.1398   33.767   2.4839   32.781   3.4724   34.800   3.5546   57.189   3.0359   58.925   3.0162 -1.735577 4.279550 
1 1 1   10    1   45 o  134.423   1.4696  180.760   3.9496  186.181   5.6763  175.672   5.4991  136.375   2.0812  132.471   2.0756 3.904358 2.939254 
1 1 1   10    1   46 o  151.192   1.5122  228.805   4.5721  232.426   6.5249  225.312   6.4084  152.367   2.1412  150.018   2.1359 2.349609 3.024336 
1 1 1   10    1   47 o   58.688   2.1709   34.528   2.5478   34.593   3.6321   34.465   3.5749   58.741   3.0916   58.635   3.0485 0.1062698 4.341836 
1 1 1   10    1   48 o  153.034   1.5137  234.365   4.6315  238.885   6.6541  230.118   6.4504  154.464   2.1539  151.605   2.1274 2.858688 3.027398 
1 1 1   10    1   49 o   77.467   1.7229   60.135   2.6676   57.682   3.7727   62.588   3.7725   75.884   2.4858   79.051   2.3861 -3.166779 3.445709 
1 1 1   10    1   50 o   36.466   3.3659   13.498   2.4333   11.713   3.4945   15.177   3.3903   34.088   5.1257   38.845   4.3640 -4.756775 6.731760 
1 1 1   10    1   51 o   43.938   3.2280   19.062   2.8090   22.590   4.3417   16.522   3.6839   47.365   4.5832   40.510   4.5469 6.855263 6.456021 
1 1 1   10    1   52 o   16.379   4.4134   0.3145   2.3763  -3.7903   3.3771   4.3398   3.3442   11.703   5.5120   21.055   6.8943 -9.352098 8.826852 
1 1 1   10    1   53 o   80.400   1.6973   64.764   2.7290   63.864   3.8253   65.696   3.8944   79.832   2.3958   80.968   2.4049 -1.135796 3.394651 
1 1 1   10    1   54 o   32.278   3.8536   10.831   2.3995   12.297   3.3197   9.2285   3.4723   34.914   4.7541   29.642   6.0663 5.272272 7.707263 
1 1 1   10    1   55 o   94.922   1.5519   90.322   2.9449   88.590   4.2004   91.995   4.1298   94.023   2.2337   95.821   2.1550 -1.797058 3.103759 
1 1 1   10    1   56 o   96.244   1.5630   92.839   3.0084   92.763   4.2327   92.917   4.2768   96.205   2.1998   96.283   2.2209 -0.7803345E-01 3.125989 
1 1 1   10    1   57 o   70.505   2.1145   48.953   2.9323   44.921   3.7603   55.209   4.6839   66.891   2.8108   74.119   3.1597 -7.227242 4.228987 
1 1 1   10    1   58 o   77.830   1.7955   60.757   2.7945   59.799   3.9079   61.759   3.9976   77.203   2.5309   78.457   2.5476 -1.253693 3.591097 
1 1 1   10    1   59 o   74.318   1.8653   55.437   2.7688   59.437   3.9614   51.616   3.8715   76.945   2.5742   71.690   2.7002 5.254852 3.730588 
1 1 1   10    1   60 o   70.306   1.9564   49.750   2.7464   52.186   3.8469   47.218   3.9222   72.076   2.6687   68.536   2.8615 3.539879 3.912753 
1 1 1   10    1   61 o   33.449   4.0740   11.662   2.6266   9.0880   3.6424   14.451   3.7912   29.200   6.4113   37.698   5.0283 -8.497786 8.147932 
1 1 1   10    1   62 o   55.842   2.4788   31.471   2.7682   30.923   3.9002   32.027   3.9295   55.350   3.5232   56.333   3.4877 -0.9838028 4.957547 
1 1 1   10    1   63 o   38.472   3.6267   15.162   2.7677   17.642   3.9642   12.804   3.8658   41.605   4.7640   35.338   5.4696 6.267044 7.253468 
1 1 1   10    1   64 o   40.804   3.5206   17.157   2.8369   14.070   4.0057   20.264   4.0183   37.011   5.4114   44.597   4.5051 -7.586334 7.041249 
1 1 1   10    1   65 o   74.260   2.0586   55.681   3.0542   58.166   4.2996   53.150   4.3394   75.952   2.8305   72.568   2.9899 3.383690 4.117158 
1 1 1   10    1   66 f   73.230   2.1578   54.232   3.1564   57.096   4.4535   51.341   4.4743   75.196   2.9613   71.263   3.1392 3.932755 4.315550 
1 1 1   10    1   67 o   68.899   2.3147   48.094   3.1844   51.472   4.5213   44.769   4.4858   71.328   3.1694   66.470   3.3743 4.857796 4.629359 
1 1 1   10    1   68 o   59.491   2.6861   36.030   3.1909   33.385   4.4603   38.803   4.5670   57.227   3.8970   61.754   3.6977 -4.527443 5.372128 
1 1 1   10    1   69 o   21.169   5.3952   4.0972   2.9963   2.3277   4.2557   5.8366   4.2193   18.834   7.5142   23.503   7.7440 -4.668789 10.79038 
1 1 1   10    1   70 o   22.049   5.4148   4.7394   3.0160   2.6974   4.3028   6.7115   4.2286   19.300   7.6009   24.799   7.7140 -5.499384 10.82954 
1 1 1   10    1   71 o   71.264   2.2802   51.572   3.2495   50.591   4.5892   52.558   4.6018   70.576   3.2512   71.953   3.1978 -1.377251 4.560304 
1 1 1   10    1   72 o   28.239   5.0306   8.8823   2.9873   5.1096   4.2250   12.654   4.2243   22.363   7.7410   34.114   6.4269 -11.75103 10.06118 
1 1 1   10    1   73 o   63.683   2.4043   41.273   3.0575   43.678   4.3093   38.835   4.3386   65.588   3.2852   61.779   3.5114 3.808754 4.808573 
1 1 1   10    1   74 o   38.232   4.2243   16.331   2.9546   9.6228   4.2044   22.876   4.1528   29.328   7.2093   47.136   4.4052 -17.80799 8.448655 
1 1 1   10    1   75 o   43.676   3.5879   19.935   3.1057   16.733   4.3353   23.311   4.4511   39.935   5.4279   47.417   4.6936 -7.481838 7.175743 
1 1 1   10    1   76 f   65.867   2.7423   44.435   3.6122   45.390   5.1413   43.504   5.0761   66.573   3.8614   65.161   3.8950 1.411697 5.484689 
1 1 1   10    1   77 o   76.887   2.9414   60.850   4.5026   68.396   6.4463   53.663   6.2917   81.651   3.9475   72.123   4.3618 9.527687 5.882832 
1 1 1   10    1   78 o   59.407   5.8906   39.652   6.9316   45.688   9.8610   33.756   9.7456   64.387   7.6577   54.427   8.9529 9.959873 11.78112 
1 1 1   10    1   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    1   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2    0 o  311.496   3.4807  970.379   21.652  1000.48   31.466  943.312   29.839  316.075   4.9804  306.916   4.8638 0.000000 0.000000 
1 1 1   10    2    1 o  166.562   1.5976  277.396   5.3199  281.354   7.6509  273.692   7.4021  167.711   2.2810  165.413   2.2375 2.298462 3.195171 
1 1 1   10    2    2 o  105.995   1.7540  113.152   3.6921  121.666   5.0627  103.479   5.3962  110.286   2.2953  101.704   2.6529 8.581177 3.507989 
1 1 1   10    2    3 o  274.262   2.2005  752.609   12.070  753.307   17.083  751.914   17.058  274.389   3.1129  274.135   3.1112 0.2537231 4.401083 
1 1 1   10    2    4 o  136.724   1.6954  187.854   4.6044  178.618   6.8258  195.565   6.2371  133.623   2.5541  139.825   2.2303 -6.201263 3.390866 
1 1 1   10    2    5 o  357.000   3.0168  1278.85   21.410  1246.51   31.862  1305.48   28.910  352.852   4.5149  361.148   4.0025 -8.295410 6.033585 
1 1 1   10    2    6 o   92.724   1.7825   86.024   3.3044   88.922   4.6811   83.146   4.6651   94.282   2.4825   91.167   2.5585 3.114357 3.564962 
1 1 1   10    2    7 o  118.313   1.6081  140.008   3.8049  142.419   5.4100  137.648   5.3523  119.322   2.2670  117.305   2.2813 2.016151 3.216183 
1 1 1   10    2    8 o  327.105   2.9752  1070.94   19.461  1080.50   27.808  1061.77   27.245  328.533   4.2321  325.677   4.1828 2.856323 5.950336 
1 1 1   10    2    9 o  526.890   4.0740  2781.71   42.930  2773.50   60.520  2790.02   60.907  526.109   5.7516  527.670   5.7713 -1.560669 8.147918 
1 1 1   10    2   10 o  193.548   1.8704  376.252   7.2080  354.591   10.507  395.508   9.9066  188.260   2.7906  198.835   2.4912 -10.57539 3.740800 
1 1 1   10    2   11 o  324.358   2.5664  1052.81   16.647  1062.95   23.764  1043.04   23.326  325.890   3.6460  322.826   3.6128 3.064117 5.132768 
1 1 1   10    2   12 o  199.474   1.7687  398.051   7.0560  396.282   9.9404  399.847   10.018  199.027   2.4972  199.920   2.5054 -0.8929901 3.537399 
1 1 1   10    2   13 o   41.668   3.7669   17.382   3.1276   15.421   4.3459   19.490   4.5047   39.228   5.5392   44.108   5.1064 -4.879368 7.533837 
1 1 1   10    2   14 o  145.859   1.6127  212.822   4.7043  212.249   6.6215  213.407   6.6848  145.661   2.2729  146.057   2.2884 -0.3965759 3.225381 
1 1 1   10    2   15 o  347.698   2.7350  1210.30   19.019  1210.01   26.873  1210.60   26.921  347.656   3.8649  347.740   3.8708 -0.8380127E-01 5.469979 
1 1 1   10    2   16 f  138.912   1.8599  193.023   5.1660  199.359   7.3651  186.887   7.2479  141.156   2.6088  136.669   2.6516 4.487732 3.719839 
1 1 1   10    2   17 o  111.473   1.7008  124.311   3.7914  123.674   5.3096  124.973   5.4156  111.182   2.3878  111.764   2.4228 -0.5818405 3.401686 
1 1 1   10    2   18 o  163.874   1.6290  268.594   5.3381  263.678   7.4701  273.725   7.6308  162.342   2.3007  165.406   2.3067 -3.063660 3.257931 
1 1 1   10    2   19 o   89.830   1.8478   80.765   3.3190   78.962   4.7008   82.557   4.6869   88.830   2.6459   90.831   2.5800 -2.001167 3.695592 
1 1 1   10    2   20 o  212.378   1.8431  451.287   7.8277  445.976   10.963  456.811   11.181  211.104   2.5965  213.652   2.6166 -2.547867 3.686238 
1 1 1   10    2   21 o  206.618   1.8041  427.224   7.4549  425.535   10.503  428.939   10.583  206.207   2.5467  207.030   2.5560 -0.8226624 3.608105 
1 1 1   10    2   22 f  198.034   1.7571  392.361   6.9582  386.976   9.7295  398.000   9.9552  196.644   2.4739  199.424   2.4960 -2.780075 3.514264 
1 1 1   10    2   23 o  178.901   1.6712  320.228   5.9791  316.770   8.3881  323.799   8.5250  177.920   2.3573  179.883   2.3696 -1.962540 3.342419 
1 1 1   10    2   24 o   25.220   5.2523   6.1106   2.9373   9.2949   4.4053   3.5617   3.9413   29.801   7.4128   20.640   7.4431 9.160604 10.50467 
1 1 1   10    2   25 o   15.186   4.6366  -1.6628   2.7654  -5.0762   3.9192   1.7216   3.9025   12.238   5.8342   18.134   7.2080 -5.895910 9.273251 
1 1 1   10    2   26 o   71.062   2.0607   50.561   2.9284   49.735   4.1483   51.381   4.1344   70.483   2.9428   71.642   2.8855 -1.158340 4.121385 
1 1 1   10    2   27 o  149.849   1.5536  224.685   4.6560  227.026   6.6092  222.378   6.5602  150.624   2.1939  149.074   2.2003 1.550308 3.107216 
1 1 1   10    2   28 o  154.900   1.5610  240.100   4.8355  240.910   6.8885  239.314   6.7894  155.157   2.2198  154.644   2.1952 0.5133514 3.121929 
1 1 1   10    2   29 o  271.970   2.1932  740.737   11.930  737.113   16.789  744.434   16.954  271.299   3.0942  272.641   3.1092 -1.341949 4.386478 
1 1 1   10    2   30 f  143.819   1.6561  207.304   4.7042  205.193   7.2289  208.855   6.1955  143.173   2.5245  144.465   2.1443 -1.292328 3.312281 
1 1 1   10    2   31 o  174.840   1.6114  305.926   5.6346  308.711   8.0107  303.199   7.9271  175.627   2.2806  174.052   2.2772 1.574844 3.222863 
1 1 1   10    2   32 o   68.687   1.9823   47.272   2.7213   48.896   3.8285   45.613   3.8689   69.882   2.7393   67.491   2.8662 2.391335 3.964687 
1 1 1   10    2   33 o  188.386   1.6726  355.230   6.3019  357.449   8.9207  353.021   8.9038  188.974   2.3603  187.799   2.3706 1.175003 3.345241 
1 1 1   10    2   34 o  150.978   1.5219  228.111   4.5953  231.440   6.5288  224.844   6.4692  152.070   2.1466  149.886   2.1580 2.183395 3.043883 
1 1 1   10    2   35 o   90.576   1.6430   82.128   2.9761   81.671   4.2252   82.578   4.1926   90.325   2.3389   90.827   2.3080 -0.5012436 3.285945 
1 1 1   10    2   36 o  201.837   1.7434  407.823   7.0368  411.335   10.045  404.439   9.8606  202.689   2.4780  200.985   2.4531 1.703735 3.486799 
1 1 1   10    2   37 o  159.055   1.5387  253.217   4.8946  254.149   6.9563  252.303   6.8884  159.344   2.1828  158.766   2.1694 0.5787506 3.077440 
1 1 1   10    2   38 f  148.412   1.5150  220.454   4.4968  221.737   6.3821  219.190   6.3370  148.841   2.1439  147.984   2.1411 0.8572388 3.029987 
1 1 1   10    2   39 o  143.669   1.4962  206.493   4.2977  202.495   5.9856  210.747   6.1745  142.235   2.1041  145.102   2.1276 -2.867615 2.992341 
1 1 1   10    2   40 o  240.991   1.9844  581.787   9.5645  579.669   13.482  583.932   13.571  240.550   2.8024  241.432   2.8104 -0.8816833 3.968864 
1 1 1   10    2   41 f  212.884   1.8113  453.873   7.7117  454.922   10.932  452.834   10.880  213.128   2.5646  212.639   2.5584 0.4889221 3.622510 
1 1 1   10    2   42 o  102.771   1.5417  105.729   3.1687  105.110   4.4562  106.363   4.5068  102.467   2.1744  103.075   2.1862 -0.6079636 3.083411 
1 1 1   10    2   43 o  138.932   1.4948  193.204   4.1532  196.434   5.9111  190.054   5.8365  140.079   2.1099  137.785   2.1180 2.293884 2.989592 
1 1 1   10    2   44 f   49.383   2.5815   24.561   2.5361   27.404   3.5801   21.697   3.5931   52.273   3.4244   46.494   3.8640 5.778973 5.163084 
1 1 1   10    2   45 o   21.671   4.9641   4.5573   2.4682   3.7934   3.4053   5.4029   3.5826   20.259   6.9556   23.082   7.0843 -2.822779 9.928134 
1 1 1   10    2   46 o  119.913   1.4659  143.937   3.5152  146.544   4.9974  141.384   4.9455  120.988   2.0653  118.838   2.0808 2.150055 2.931712 
1 1 1   10    2   47 o   98.472   1.5487   97.076   3.0476  102.357   4.3456   91.965   4.2752  101.109   2.1490   95.834   2.2305 5.274872 3.097312 
1 1 1   10    2   48 o  159.370   1.5408  254.214   4.9100  258.810   7.0353  249.849   6.8558  160.773   2.1880  157.967   2.1700 2.806122 3.081588 
1 1 1   10    2   49 o   82.996   1.7042   68.963   2.8268   72.790   4.0449   65.310   3.9521   85.248   2.3724   80.745   2.4473 4.502838 3.408463 
1 1 1   10    2   50 o   42.362   2.9585   18.075   2.5012   19.351   3.5278   16.785   3.5467   43.877   4.0202   40.847   4.3415 3.029938 5.916940 
1 1 1   10    2   51 o   70.656   1.8891   50.055   2.6687   48.639   3.7782   51.466   3.7699   69.656   2.7121   71.656   2.6305 -2.000656 3.778236 
1 1 1   10    2   52 o   55.290   2.2718   30.723   2.5081   28.848   3.5600   32.571   3.5341   53.606   3.3205   56.974   3.1014 -3.368294 4.543644 
1 1 1   10    2   53 o   25.668   4.5848   6.9391   2.4518   9.7159   3.4669   4.1606   3.4679   30.475   5.8986   20.861   7.0206 9.614489 9.169647 
1 1 1   10    2   54 o  113.786   1.4865  129.702   3.3827  129.426   4.7975  129.976   4.7703  113.664   2.1104  113.907   2.0940 -0.2427979 2.972933 
1 1 1   10    2   55 o   31.170   4.0382   10.086   2.4420   12.187   3.4880   8.0662   3.4201   34.717   5.0235   27.623   6.3240 7.094044 8.076401 
1 1 1   10    2   56 o   30.296   4.2536   9.6411   2.5166   12.169   3.5634   7.1252   3.5547   34.664   5.1400   25.929   6.7788 8.734478 8.507174 
1 1 1   10    2   57 o   71.761   1.9244   51.673   2.7600   49.044   3.8678   54.401   3.9398   69.897   2.7668   73.625   2.6756 -3.727448 3.848860 
1 1 1   10    2   58 f  111.775   1.5247  125.259   3.4081  126.335   4.7967  124.162   4.8432  112.263   2.1364  111.288   2.1760 0.9746323 3.049416 
1 1 1   10    2   59 o   58.385   2.2992   34.351   2.6721   30.184   3.7384   38.703   3.8208   54.742   3.4146   62.029   3.0798 -7.287018 4.598382 
1 1 1   10    2   60 o  117.000   1.5374  137.330   3.5968  139.301   5.0639  135.324   5.1098  117.852   2.1484  116.149   2.1997 1.702850 3.074784 
1 1 1   10    2   61 o   49.600   2.7119   24.837   2.6850   22.775   3.7432   27.022   3.8536   47.467   3.9430   51.734   3.7245 -4.266689 5.423896 
1 1 1   10    2   62 o   52.692   2.6362   28.139   2.7694   30.460   3.8984   25.774   3.9350   54.918   3.5493   50.466   3.8987 4.451981 5.272311 
1 1 1   10    2   63 o   49.490   2.9041   24.854   2.8743   24.677   4.0686   25.031   4.0613   49.310   4.1255   49.669   4.0883 -0.3591156 5.808113 
1 1 1   10    2   64 o  109.486   1.6564  120.520   3.6265  118.035   5.1302  123.002   5.1270  108.352   2.3674  110.620   2.3174 -2.268448 3.312829 
1 1 1   10    2   65 o  106.050   1.7213  113.200   3.6500  112.039   5.2007  114.327   5.1238  105.505   2.4647  106.594   2.4034 -1.089188 3.442520 
1 1 1   10    2   66 o  119.185   1.6547  142.919   3.9439  146.000   5.6020  139.891   5.5534  120.464   2.3252  117.907   2.3550 2.556694 3.309461 
1 1 1   10    2   67 o   32.138   4.8776   11.310   3.0505   9.2666   4.2777   13.425   4.3514   28.970   7.3645   35.307   6.3975 -6.336288 9.755220 
1 1 1   10    2   68 o   53.654   2.9125   29.426   3.1252   28.978   4.4020   29.882   4.4377   53.238   4.1343   54.071   4.1036 -0.8330956 5.825085 
1 1 1   10    2   69 o   94.159   1.8393   89.419   3.4630   88.606   4.8392   90.273   4.9577   93.727   2.5815   94.592   2.6206 -0.8649368 3.678566 
1 1 1   10    2   70 o   33.146   4.8450   12.079   3.1044   11.892   4.3813   12.267   4.3992   32.866   6.8867   33.426   6.8168 -0.5598831 9.689925 
1 1 1   10    2   71 f   23.403   5.4694   5.7072   3.0516   7.6482   4.3447   3.8173   4.2871   26.194   7.7544   20.611   7.7154 5.583401 10.93880 
1 1 1   10    2   72 o   48.481   3.1649   24.229   3.0579   22.249   4.3650   26.137   4.2851   46.464   4.6972   50.499   4.2428 -4.034870 6.329705 
1 1 1   10    2   73 o   51.497   2.9595   27.203   3.0445   25.548   4.2776   28.903   4.3342   49.877   4.2881   53.117   4.0799 -3.239693 5.918921 
1 1 1   10    2   74 o   47.277   3.2108   23.066   3.0343   24.083   4.3126   22.070   4.2699   48.334   4.4612   46.221   4.6191 2.113743 6.421697 
1 1 1   10    2   75 o   53.135   3.1333   29.217   3.3223   31.433   4.7017   27.007   4.6953   55.216   4.2575   51.054   4.5983 4.162437 6.266663 
1 1 1   10    2   76 o   62.274   3.0704   39.936   3.8235   40.885   5.4221   38.997   5.3926   63.027   4.3014   61.521   4.3828 1.506031 6.140863 
1 1 1   10    2   77 o   67.862   3.7706   48.286   5.1141   45.904   7.1631   50.763   7.3038   66.104   5.4181   69.620   5.2455 -3.515839 7.541279 
1 1 1   10    2   78 o   70.695   7.4984   0.0000   0.0000  ?   ?    54.891   10.602  ?   ?    70.695   7.4984      ?      ? 
1 1 1   10    2   79 o   52.081   12.501   35.461   12.913   77.006   29.635   25.724   14.347   62.118   20.523   42.043   14.280 20.07486 25.00213 
1 1 1   10    2   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    2   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3    0 o   64.529   3.6105   42.907   4.5471   47.697   6.2518   37.528   6.6256   68.582   4.6000   60.475   5.5663 0.000000 0.000000 
1 1 1   10    3    1 o  230.763   1.9428  532.706   8.9661  536.921   12.775  528.615   12.587  231.662   2.7573  229.864   2.7378 1.797928 3.885693 
1 1 1   10    3    2 o  216.630   1.8532  469.473   8.0291  468.340   11.302  470.627   11.408  216.367   2.6118  216.894   2.6299 -0.5270386 3.706490 
1 1 1   10    3    3 o  104.725   1.8385  109.602   3.8259  110.733   5.7609  108.709   5.1173  105.205   2.7379  104.244   2.4545 0.9610901 3.677052 
1 1 1   10    3    4 o  234.858   1.9667  551.843   9.2380  553.084   13.085  550.610   13.044  235.121   2.7827  234.595   2.7800 0.5264282 3.933462 
1 1 1   10    3    5 o  159.590   1.6342  254.659   5.2146  259.636   7.4823  249.958   7.2714  161.105   2.3222  158.074   2.3000 3.030426 3.268411 
1 1 1   10    3    6 o  132.169   1.6176  174.644   4.2745  180.234   6.1264  169.341   5.9670  134.229   2.2821  130.109   2.2931 4.119537 3.235107 
1 1 1   10    3    7 o  340.381   2.6826  1159.67   18.262  1160.28   25.824  1159.07   25.830  340.470   3.7924  340.292   3.7952 0.1779785 5.365273 
1 1 1   10    3    8 o  129.003   1.6205  166.470   4.1808  167.431   5.9371  165.524   5.8884  129.373   2.2946  128.634   2.2888 0.7387238 3.240938 
1 1 1   10    3    9 o  154.022   1.6240  237.181   5.0011  242.505   7.1841  232.175   6.9663  155.697   2.3071  152.346   2.2863 3.351624 3.248051 
1 1 1   10    3   10 o  114.095   1.6840  130.218   3.8423  127.662   5.4091  132.822   5.4591  112.965   2.3941  115.226   2.3689 -2.260811 3.367983 
1 1 1   10    3   11 o   79.817   2.0674   63.736   3.2983   63.427   4.5787   64.068   4.7552   79.617   2.8754   80.017   2.9714 -0.3998337 4.134868 
1 1 1   10    3   12 o  236.115   1.9737  557.827   9.3205  557.430   13.192  558.223   13.170  236.031   2.7946  236.199   2.7880 -0.1680756 3.947433 
1 1 1   10    3   13 o   73.279   2.2097   53.733   3.2377   53.443   4.5238   54.036   4.6359   73.078   3.0952   73.481   3.1545 -0.4032135 4.419428 
1 1 1   10    3   14 o  122.768   1.6236  150.784   3.9865  150.890   5.6565  150.679   5.6193  122.811   2.3029  122.725   2.2894 0.8549500E-01 3.247289 
1 1 1   10    3   15 o   77.381   2.1015   59.930   3.2516   58.372   4.5910   61.498   4.6060   76.371   3.0057   78.391   2.9378 -2.020088 4.203008 
1 1 1   10    3   16 o   53.976   2.8139   29.176   3.0374   28.641   4.2819   29.717   4.3093   53.478   4.0035   54.474   3.9554 -0.9958763 5.627881 
1 1 1   10    3   17 o  210.434   1.8343  443.118   7.7201  445.019   10.943  441.235   10.893  210.883   2.5945  209.985   2.5938 0.8984985 3.668693 
1 1 1   10    3   18 o  123.924   1.6163  153.577   4.0048  157.070   5.7500  150.285   5.5810  125.292   2.2946  122.556   2.2769 2.735382 3.232593 
1 1 1   10    3   19 o  109.325   1.6725  119.577   3.6566  117.562   5.1347  121.651   5.2084  108.391   2.3686  110.260   2.3619 -1.868736 3.344969 
1 1 1   10    3   20 o   66.036   2.2687   43.525   2.9916   46.358   4.3793   41.047   4.0963   68.044   3.2180   64.028   3.1988 4.015770 4.537369 
1 1 1   10    3   21 o  140.609   1.5825  197.798   4.4497  199.863   6.3533  195.810   6.2342  141.329   2.2477  139.890   2.2283 1.439774 3.164997 
1 1 1   10    3   22 o  230.378   1.9377  531.131   8.9267  525.937   12.499  536.539   12.753  229.229   2.7264  231.526   2.7541 -2.296844 3.875364 
1 1 1   10    3   23 o   87.437   1.8262   76.489   3.1902   71.738   4.4642   81.447   4.5605   84.662   2.6365   90.212   2.5276 -5.550201 3.652403 
1 1 1   10    3   24 f  262.949   2.1437  692.221   11.273  694.719   15.983  689.747   15.903  263.421   3.0337  262.477   3.0295 0.9438171 4.287306 
1 1 1   10    3   25 o  163.885   1.6016  268.716   5.2489  265.751   7.3513  271.800   7.4969  162.964   2.2555  164.807   2.2745 -1.843048 3.203198 
1 1 1   10    3   26 o   52.145   2.6242   27.265   2.7347   26.329   3.8945   28.175   3.8409   51.260   3.7987   53.031   3.6214 -1.770622 5.248321 
1 1 1   10    3   27 o   34.829   3.9658   12.485   2.6589   14.853   3.7637   10.125   3.7567   38.471   4.8916   31.186   6.2435 7.285076 7.931530 
1 1 1   10    3   28 o   50.621   2.6779   25.688   2.7102   25.929   3.7938   25.436   3.8732   50.865   3.7293   50.377   3.8442 0.4888306 5.355865 
1 1 1   10    3   29 o   18.485   4.8056   1.8046   2.6196   5.1341   3.6530  -1.7204   3.7587   22.728   7.1881   14.242   6.3801 8.485505 9.611217 
1 1 1   10    3   30 o   78.227   1.8215   61.262   2.8498   61.332   4.0217   61.191   4.0388   78.273   2.5691   78.182   2.5830 0.9069061E-01 3.643049 
1 1 1   10    3   31 o   88.603   1.6944   78.570   3.0020   79.090   4.2918   78.072   4.2006   88.889   2.4141   88.317   2.3782 0.5724182 3.388764 
1 1 1   10    3   32 o  172.642   1.5990  298.301   5.5210  300.898   7.8354  295.740   7.7805  173.389   2.2595  171.896   2.2632 1.492828 3.197997 
1 1 1   10    3   33 o   63.773   2.2996   41.561   2.8672   35.919   4.3555   45.876   3.8089   59.862   3.6380   67.684   2.8137 -7.821812 4.599114 
1 1 1   10    3   34 o  222.572   1.8622  496.019   8.2894  493.876   11.673  498.199   11.774  222.087   2.6280  223.056   2.6391 -0.9684906 3.724461 
1 1 1   10    3   35 o   89.220   1.6169   79.684   2.8851   78.794   4.0690   80.584   4.0913   88.719   2.2932   89.722   2.2800 -1.002739 3.233747 
1 1 1   10    3   36 o   38.330   3.2624   14.845   2.4842   16.491   3.4701   13.114   3.5580   40.535   4.2803   36.126   4.9245 4.409595 6.524741 
1 1 1   10    3   37 o  128.652   1.4656  165.651   3.7709  166.239   5.3556  165.072   5.3103  128.879   2.0778  128.426   2.0675 0.4525909 2.931121 
1 1 1   10    3   38 o   52.843   2.4160   27.998   2.5295   33.306   3.6588   23.138   3.5009   57.651   3.1733   48.035   3.6441 9.615284 4.832097 
1 1 1   10    3   39 o  170.067   1.5747  289.539   5.3559  291.455   7.6072  287.655   7.5421  170.625   2.2292  169.509   2.2247 1.115570 3.149377 
1 1 1   10    3   40 o  184.589   1.6473  341.073   6.0807  345.790   8.6942  336.556   8.5076  185.838   2.3392  183.341   2.3202 2.496353 3.294688 
1 1 1   10    3   41 o   94.044   1.7724   87.050   3.2407   82.467   4.0789   94.896   5.3368   90.758   2.2471   97.330   2.7416 -6.571785 3.544836 
1 1 1   10    3   42 o   63.755   2.0827   40.817   2.6437   36.136   3.7183   45.603   3.7597   60.043   3.0963   67.466   2.7864 -7.422977 4.165464 
1 1 1   10    3   43 o   93.920   1.6091   88.286   3.0216   91.310   4.3193   85.387   4.2286   95.495   2.2615   92.344   2.2896 3.151115 3.218168 
1 1 1   10    3   44 o   77.052   1.8058   59.470   2.7826   58.714   3.9376   60.224   3.9328   76.562   2.5715   77.543   2.5359 -0.9803085 3.611584 
1 1 1   10    3   45 o   92.953   1.6006   86.446   2.9738   84.610   4.1195   88.445   4.2973   91.924   2.2407   93.982   2.2862 -2.057709 3.201187 
1 1 1   10    3   46 o   66.793   1.9806   44.709   2.6437   44.743   3.6668   44.671   3.8150   66.823   2.7437   66.763   2.8571 0.5942535E-01 3.961178 
1 1 1   10    3   47 o   90.910   1.6388   82.771   2.9795   83.348   4.1966   82.184   4.2309   91.231   2.3000   90.589   2.3352 0.6414719 3.277681 
1 1 1   10    3   48 o   69.751   1.9248   48.744   2.6848   49.727   3.8241   47.789   3.7703   70.444   2.7143   69.057   2.7298 1.386734 3.849583 
1 1 1   10    3   49 o   48.142   2.6092   23.306   2.5087   22.049   3.5673   24.535   3.5286   46.850   3.8072   49.434   3.5690 -2.584122 5.218429 
1 1 1   10    3   50 o   32.757   3.9196   11.027   2.4943   12.642   3.5693   9.4863   3.4871   35.406   5.0405   30.107   6.0038 5.299248 7.839117 
1 1 1   10    3   51 o   31.115   4.1654   10.220   2.5017   7.4865   3.5996   12.774   3.4794   26.638   6.7463   35.593   4.8878 -8.955179 8.330844 
1 1 1   10    3   52 o   74.257   1.8198   55.272   2.7027   54.774   3.8044   55.779   3.8401   73.919   2.5734   74.595   2.5740 -0.6752548 3.639700 
1 1 1   10    3   53 o  185.066   1.6709  343.241   6.1847  343.059   8.7316  343.424   8.7613  185.017   2.3597  185.114   2.3665 -0.9712219E-01 3.341882 
1 1 1   10    3   54 o  135.578   1.5193  184.176   4.1196  183.997   5.8210  184.355   5.8310  135.512   2.1478  135.644   2.1494 -0.1315765 3.038553 
1 1 1   10    3   55 o  198.371   1.7517  394.435   6.9471  387.310   9.6623  402.060   9.9955  196.522   2.4583  200.221   2.4961 -3.698166 3.503419 
1 1 1   10    3   56 o  136.209   1.5348  185.917   4.1805  182.444   5.8582  189.520   5.9676  134.913   2.1711  137.505   2.1700 -2.591324 3.069585 
1 1 1   10    3   57 o  138.121   1.5481  191.105   4.2733  187.896   5.9121  194.616   6.1839  136.912   2.1591  139.329   2.2192 -2.417435 3.096182 
1 1 1   10    3   58 o  118.985   1.5560  141.926   3.7019  139.457   5.1675  144.529   5.3058  117.924   2.1910  120.046   2.2099 -2.122475 3.111938 
1 1 1   10    3   59 o   77.843   1.8984   60.854   2.9544   58.501   4.1404   63.295   4.2169   76.306   2.7130   79.379   2.6562 -3.072823 3.796779 
1 1 1   10    3   60 o   30.431   4.4889   9.8443   2.7004   13.039   3.8272   6.6767   3.8106   35.771   5.3496   25.091   7.2098 10.67936 8.977739 
1 1 1   10    3   61 f   35.940   4.0380   13.611   2.7744   10.682   3.9473   16.471   3.9004   31.651   6.4592   40.229   4.8478 -8.577278 8.076013 
1 1 1   10    3   62 o   83.257   1.8906   69.692   3.1471   67.971   4.3844   71.521   4.5201   82.198   2.6670   84.315   2.6805 -2.117043 3.781228 
1 1 1   10    3   63 o   53.731   2.8330   29.292   3.0428   27.997   4.2693   30.629   4.3378   52.513   4.0650   54.949   3.9471 -2.436241 5.666002 
1 1 1   10    3   64 o   85.319   1.9843   73.442   3.3830   70.223   4.8016   76.615   4.7670   83.443   2.8772   87.194   2.7336 -3.750603 3.968694 
1 1 1   10    3   65 o  120.524   1.7084  146.152   4.1174  149.771   5.8813  142.673   5.7661  121.989   2.4106  119.059   2.4215 2.929062 3.416832 
1 1 1   10    3   66 o   24.738   4.9974   5.6306   3.2063   12.130   4.5140  -0.9879   4.5551   33.337   6.9937   16.140   7.1404 17.19724 9.994866 
1 1 1   10    3   67 o   58.222   2.7905   34.609   3.2450   35.726   4.5244   33.425   4.6566   59.227   3.8196   57.218   4.0692 2.009144 5.581038 
1 1 1   10    3   68 o   62.275   2.5977   39.471   3.2338   39.309   4.6421   39.624   4.5075   62.132   3.7356   62.417   3.6108 -0.2848244 5.195467 
1 1 1   10    3   69 o   89.880   1.9630   81.594   3.5269   85.303   5.0331   78.015   4.9438   91.899   2.7384   87.862   2.8134 4.037628 3.926051 
1 1 1   10    3   70 o   63.928   2.5545   41.775   3.2393   48.465   4.6273   35.346   4.5361   69.046   3.3509   58.810   3.8566 10.23652 5.108985 
1 1 1   10    3   71 o   44.291   3.4645   20.298   3.0569   22.644   4.3762   18.063   4.2718   46.859   4.6695   41.724   5.1192 5.134953 6.928972 
1 1 1   10    3   72 o   52.189   2.9593   27.921   3.0853   26.375   4.3570   29.477   4.3696   50.704   4.2965   53.673   4.0705 -2.968739 5.918559 
1 1 1   10    3   73 o  108.711   1.7390  119.266   3.7808  119.317   5.3189  119.214   5.3753  108.740   2.4457  108.682   2.4730 0.5776215E-01 3.478078 
1 1 1   10    3   74 o   87.861   1.9702   78.154   3.4616   79.587   4.9434   76.775   4.8487   88.651   2.7881   87.072   2.7843 1.578377 3.940328 
1 1 1   10    3   75 o  122.070   1.8595  150.629   4.5385  146.722   6.3266  154.772   6.5143  120.442   2.6264  123.698   2.6331 -3.256187 3.719069 
1 1 1   10    3   76 o   72.206   2.9045   53.560   4.1944   52.944   5.9165   54.183   5.9471   71.782   4.1212   72.630   4.0941 -0.8482895 5.809093 
1 1 1   10    3   77 o   27.922   7.3183   8.2129   5.6279   4.4110   8.1093   11.745   7.8167   24.572   10.155   31.272   10.540 -6.700283 14.63653 
1 1 1   10    3   78 o   62.856   5.8551   44.539   7.2918   51.014   10.344   38.142   10.281   67.953   7.6109   57.760   8.8997 10.19231 11.71027 
1 1 1   10    3   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    3   83 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4    0 o   92.991   2.6604   86.756   4.9186   84.442   6.6922   89.474   7.2535   91.652   3.6636   94.330   3.8587 0.000000 0.000000 
1 1 1   10    4    1 o   91.659   1.9103   84.037   3.5009   87.029   4.9901   81.138   4.9128   93.266   2.6752   90.053   2.7277 3.212639 3.820645 
1 1 1   10    4    2 o  208.904   1.8323  436.579   7.6550  440.098   10.893  433.146   10.760  209.735   2.5969  208.072   2.5856 1.662735 3.664566 
1 1 1   10    4    3 o  230.437   1.9492  531.301   8.9834  532.458   12.715  530.147   12.694  230.688   2.7558  230.187   2.7574 0.5012665 3.898410 
1 1 1   10    4    4 o  265.276   2.1665  704.134   11.494  698.913   16.158  709.483   16.354  264.281   3.0570  266.271   3.0710 -1.989990 4.333098 
1 1 1   10    4    5 o  235.868   2.1415  558.626   10.057  581.508   13.769  532.455   14.725  241.073   2.8558  230.664   3.1919 10.40880 4.282963 
1 1 1   10    4    6 o  281.773   2.2761  794.310   12.824  783.447   17.893  805.784   18.389  279.795   3.1974  283.752   3.2403 -3.957642 4.552239 
1 1 1   10    4    7 o   98.289   1.9849   96.713   3.8629   97.009   5.1187   96.320   5.8876   98.468   2.5992   98.109   3.0005 0.3584290 3.969736 
1 1 1   10    4    8 f  245.011   2.0440  600.696   10.016  601.090   14.187  600.304   14.143  245.091   2.8942  244.931   2.8872 0.1598663 4.088082 
1 1 1   10    4    9 o  156.087   1.6427  243.631   5.1270  237.123   7.1696  250.443   7.3346  153.954   2.3285  158.219   2.3179 -4.265137 3.285453 
1 1 1   10    4   10 o  123.263   1.7916  152.035   4.3573  152.109   5.7130  151.931   6.7370  123.305   2.3166  123.222   2.7337 0.8265686E-01 3.583274 
1 1 1   10    4   11 o  225.259   1.9282  507.744   8.6869  506.800   12.262  508.695   12.308  225.049   2.7243  225.469   2.7295 -0.4199982 3.856427 
1 1 1   10    4   12 o  328.669   2.6062  1081.58   17.132  1082.54   24.261  1080.62   24.195  328.815   3.6891  328.523   3.6824 0.2915039 5.212467 
1 1 1   10    4   13 o  178.672   1.6942  319.184   6.0509  326.331   8.7291  312.572   8.3953  180.595   2.4168  176.749   2.3749 3.846375 3.388365 
1 1 1   10    4   14 f   56.531   2.7649   32.029   3.1211   34.265   4.4316   29.827   4.3965   58.493   3.7882   54.569   4.0284 3.924198 5.529764 
1 1 1   10    4   15 o  253.603   2.0874  643.686   10.586  639.005   14.837  648.540   15.109  252.665   2.9361  254.541   2.9679 -1.875320 4.174799 
1 1 1   10    4   16 o   50.985   2.9285   26.105   2.9792   24.467   4.2593   27.675   4.1687   49.410   4.3102   52.559   3.9657 -3.148636 5.856981 
1 1 1   10    4   17 o  228.857   1.9348  524.211   8.8558  521.553   12.483  526.904   12.565  228.273   2.7342  229.440   2.7383 -1.167755 3.869636 
1 1 1   10    4   18 o   58.684   2.5853   34.505   3.0279   31.645   4.2457   37.467   4.3195   56.205   3.7770   61.163   3.5311 -4.958839 5.170573 
1 1 1   10    4   19 o  166.667   1.6331  277.958   5.4435  278.124   7.7311  277.796   7.6659  166.716   2.3186  166.618   2.3004 0.9745789E-01 3.266209 
1 1 1   10    4   20 o   87.283   1.8288   76.230   3.1920   78.099   4.5481   74.415   4.4811   88.338   2.5743   86.229   2.5984 2.108780 3.657662 
1 1 1   10    4   21 o  176.087   1.6662  310.040   5.8651  302.987   8.1385  317.662   8.4599  174.006   2.3386  178.168   2.3741 -4.162155 3.332461 
1 1 1   10    4   22 o  133.310   1.5444  177.825   4.1176  177.903   5.8283  177.747   5.8182  133.339   2.1855  133.281   2.1827 0.5839539E-01 3.088776 
1 1 1   10    4   23 o  226.707   1.9121  514.406   8.6686  510.313   12.157  518.640   12.364  225.791   2.6921  227.623   2.7160 -1.832672 3.824101 
1 1 1   10    4   24 o  129.124   1.5304  166.846   3.9507  166.656   5.6664  167.024   5.5110  129.051   2.1954  129.196   2.1328 -0.1449432 3.060826 
1 1 1   10    4   25 o   75.621   1.9146   57.240   2.8943   57.506   4.1643   56.991   4.0255   75.790   2.7473   75.452   2.6675 0.3374786 3.829272 
1 1 1   10    4   26 o  202.588   1.7675  410.815   7.1613  413.577   10.137  408.063   10.118  203.268   2.4936  201.907   2.5056 1.360611 3.534952 
1 1 1   10    4   27 o   75.761   2.0230   57.799   3.0407   54.485   4.5193   60.540   4.1102   73.758   3.0636   77.764   2.6428 -4.005821 4.045924 
1 1 1   10    4   28 o  125.638   1.4965  157.964   3.7604  159.094   5.3281  156.842   5.3080  126.086   2.1129  125.190   2.1200 0.8958435 2.993070 
1 1 1   10    4   29 o   32.066   4.1082   10.657   2.5373   10.517   3.5495   10.804   3.6286   31.849   5.7858   32.282   5.8339 -0.4329052 8.216413 
1 1 1   10    4   30 o  134.508   1.4883  180.973   4.0025  184.480   5.7461  177.669   5.5784  135.772   2.1161  133.243   2.0933 2.528625 2.976538 
1 1 1   10    4   31 o   24.657   4.7936   6.2720   2.4993   4.3897   3.5305   8.1627   3.5385   21.395   7.0837   27.918   6.4603 -6.523277 9.587193 
1 1 1   10    4   32 o   25.263   5.3827   6.4071   2.9570   5.2348   4.0321   7.7712   4.3495   23.186   7.5702   27.341   7.6540 -4.154541 10.76530 
1 1 1   10    4   33 o  107.443   1.4918  115.538   3.2057  114.870   4.5163  116.215   4.5510  107.131   2.1078  107.756   2.1117 -0.6252136 2.983698 
1 1 1   10    4   34 o   55.683   2.2613   31.058   2.5169   32.556   3.5955   29.619   3.5245   57.000   3.1539   54.366   3.2415 2.634731 4.522680 
1 1 1   10    4   35 o  106.200   1.5072  112.882   3.2011  111.854   4.5133  113.924   4.5410  105.713   2.1347  106.687   2.1282 -0.9742126 3.014300 
1 1 1   10    4   36 o  145.309   1.4963  211.282   4.3478  215.520   6.2044  207.193   6.0946  146.740   2.1141  143.877   2.1180 2.862961 2.992523 
1 1 1   10    4   37 o  110.896   1.4791  123.090   3.2804  122.475   4.6113  123.720   4.6676  110.617   2.0844  111.177   2.0992 -0.5601654 2.958223 
1 1 1   10    4   38 o   86.534   1.6698   75.011   2.8885   73.489   4.1227   76.479   4.0483   85.669   2.4062   87.399   2.3160 -1.729317 3.339695 
1 1 1   10    4   39 o  196.567   1.7114  386.849   6.7275  390.751   9.5940  383.073   9.4361  197.541   2.4284  195.592   2.4122 1.948639 3.422798 
1 1 1   10    4   40 o  160.984   1.5476  259.434   4.9826  261.554   7.0807  257.354   7.0127  161.636   2.1903  160.333   2.1869 1.302658 3.095179 
1 1 1   10    4   41 o   97.863   1.5812   95.840   3.0939   92.813   4.3230   99.019   4.4297   96.280   2.2450   99.447   2.2271 -3.167847 3.162340 
1 1 1   10    4   42 o   49.775   2.6168   24.866   2.6031   23.637   3.6661   26.115   3.6967   48.531   3.7770   51.019   3.6228 -2.488083 5.233607 
1 1 1   10    4   43 o   67.493   1.9959   45.639   2.6938   46.746   3.8299   44.554   3.7895   68.305   2.8035   66.682   2.8415 1.622833 3.991714 
1 1 1   10    4   44 o  193.705   1.7143  375.776   6.6411  374.289   9.3459  377.292   9.4386  193.319   2.4172  194.091   2.4315 -0.7722778 3.428582 
1 1 1   10    4   45 o   53.583   2.4784   28.806   2.6551   29.832   3.7720   27.798   3.7379   54.531   3.4586   52.635   3.5508 1.896065 4.956774 
1 1 1   10    4   46 o  148.956   1.5484  222.177   4.6126  223.701   6.4982  220.629   6.5485  149.472   2.1737  148.439   2.2058 1.032867 3.096857 
1 1 1   10    4   47 o   93.307   1.6475   87.193   3.0737   89.579   4.3645   84.845   4.3296   94.574   2.3074   92.039   2.3521 2.535881 3.294908 
1 1 1   10    4   48 o  133.129   1.5266  177.483   4.0644  180.016   5.7706  174.990   5.7256  134.072   2.1520  132.186   2.1657 1.886002 3.053128 
1 1 1   10    4   49 f  167.192   1.6095  279.964   5.3813  283.555   7.6775  276.496   7.5447  168.245   2.2816  166.139   2.2706 2.105927 3.218937 
1 1 1   10    4   50 o   47.288   2.7950   22.537   2.6335   20.286   3.7223   24.793   3.7264   44.905   4.1446   49.671   3.7511 -4.765606 5.590023 
1 1 1   10    4   51 o   59.081   2.2948   35.184   2.6992   38.491   3.7823   31.753   3.8532   61.935   3.0534   56.228   3.4264 5.707058 4.589518 
1 1 1   10    4   52 o  168.548   1.6179  284.665   5.4539  284.547   7.6976  284.784   7.7285  168.513   2.2840  168.582   2.2922 -0.6893921E-01 3.235856 
1 1 1   10    4   53 o   35.075   3.9435   12.829   2.6349   16.158   3.7492   9.5801   3.7040   40.010   4.6853   30.139   6.3444 9.870247 7.886920 
1 1 1   10    4   54 o  102.148   1.5956  104.502   3.2582  101.367   4.5275  107.869   4.6926  100.561   2.2511  103.735   2.2618 -3.174187 3.191108 
1 1 1   10    4   55 o   57.629   2.4144   33.396   2.7824   32.807   3.8975   34.008   3.9735   57.112   3.4122   58.147   3.4168 -1.035706 4.828782 
1 1 1   10    4   56 o   39.079   3.5236   15.458   2.7533   15.863   3.9417   15.071   3.8475   39.579   4.9795   38.578   4.9867 1.001465 7.047124 
1 1 1   10    4   57 o   89.073   1.7543   79.639   3.1232   79.997   4.3459   79.258   4.4914   89.286   2.4337   88.860   2.5272 0.4255829 3.508549 
1 1 1   10    4   58 o   43.443   3.6236   18.462   3.0875   23.525   4.9778   15.297   3.9361   48.092   5.1753   38.793   5.0732 9.299015 7.247123 
1 1 1   10    4   59 o   60.600   2.3669   36.936   2.8618   33.507   3.9680   40.652   4.1312   57.661   3.4408   63.538   3.2510 -5.877361 4.733727 
1 1 1   10    4   60 o  114.640   1.6467  131.939   3.7754  134.095   5.3678  129.829   5.3110  115.568   2.3224  113.712   2.3353 1.855949 3.293457 
1 1 1   10    4   61 o   18.144   5.1337   1.7489   2.8701   2.9455   3.9793   0.4513   4.1436   19.459   7.3952   16.829   7.1227 2.629850 10.26749 
1 1 1   10    4   62 o   48.883   3.1044   24.472   3.0135   27.080   4.1957   21.693   4.3311   51.652   4.0615   46.115   4.6960 5.537270 6.208748 
1 1 1   10    4   63 o   30.845   5.0275   10.411   3.0415   11.399   4.2277   9.3511   4.3790   32.476   6.7349   29.214   7.4660 3.262234 10.05492 
1 1 1   10    4   64 o   26.692   5.5630   7.7872   3.1970   8.9486   4.4516   6.5503   4.5941   28.504   7.6481   24.881   8.0806 3.622562 11.12608 
1 1 1   10    4   65 o   15.904   5.0282  -1.4939   3.2786  -0.9676   4.6833  -1.9998   4.5914   16.396   7.2487   15.412   6.9706 0.9841805 10.05648 
1 1 1   10    4   66 f   57.703   2.9816   34.028   3.4397   32.820   4.8386   35.263   4.8909   56.651   4.2705   58.754   4.1621 -2.103168 5.963261 
1 1 1   10    4   67 o   38.099   4.3188   15.532   3.1845   17.324   4.4262   13.609   4.5852   40.841   5.4188   35.358   6.7266 5.483624 8.637674 
1 1 1   10    4   68 o   30.288   5.4726   10.266   3.3368   9.3465   4.7462   11.165   4.6921   28.897   7.9619   31.678   7.5105 -2.780363 10.94528 
1 1 1   10    4   69 o   95.418   2.0066   92.116   3.8278   88.739   5.3908   95.549   5.4362   93.639   2.8785   97.198   2.7965 -3.558868 4.013230 
1 1 1   10    4   70 o  109.974   1.8322  122.096   4.0293  124.670   5.7524  119.617   5.6458  111.112   2.5886  108.835   2.5937 2.276909 3.664430 
1 1 1   10    4   71 o   77.613   2.2664   61.071   3.5147   57.526   4.9198   64.766   5.0229   75.293   3.2671   79.933   3.1419 -4.640755 4.532726 
1 1 1   10    4   72 o  104.783   1.8500  110.918   3.8769  111.806   5.4922  110.036   5.4735  105.203   2.6103  104.362   2.6224 0.8408356 3.700034 
1 1 1   10    4   73 o   71.325   2.3810   51.743   3.3946   54.198   4.8718   49.426   4.7327   72.980   3.3378   69.671   3.3965 3.308571 4.762020 
1 1 1   10    4   74 o  107.099   1.9621  116.134   4.2005  114.150   5.8262  118.283   6.0616  106.162   2.7440  108.036   2.8054 -1.873672 3.924246 
1 1 1   10    4   75 o   55.922   3.7478   32.089   4.1265   41.105   6.2573   25.150   5.4893   62.896   4.9744   48.948   5.6072 13.94703 7.495683 
1 1 1   10    4   76 o   24.092   6.4550   5.4690   4.3522   7.4895   6.1941   3.4987   6.1165   26.210   9.3429   21.973   8.9093 4.237738 12.90991 
1 1 1   10    4   77 o   47.566   6.0545   26.340   5.5068   19.215   7.8552   33.226   7.7221   39.820   9.8945   55.311   6.9806 -15.49088 12.10908 
1 1 1   10    4   78 o   47.208   7.2336   27.286   6.6408   24.968   9.5501   29.457   9.2405   44.707   10.789   49.709   9.6386 -5.002441 14.46710 
1 1 1   10    4   79 o   63.018   6.1281   45.902   7.7175   44.572   10.989   47.196   10.840   61.910   8.8753   64.126   8.4524 -2.216019 12.25622 
1 1 1   10    4   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    4   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5    0 o  229.523   2.7463  527.592   12.594  526.654   17.566  528.584   18.066  229.318   3.8324  229.728   3.9347 0.000000 0.000000 
1 1 1   10    5    1 o  191.614   1.7393  367.306   6.6648  371.141   9.5081  363.602   9.3448  192.597   2.4684  190.632   2.4510 1.965317 3.478577 
1 1 1   10    5    2 o  275.229   2.2259  758.140   12.252  763.123   17.438  753.283   17.217  276.121   3.1578  274.337   3.1379 1.784424 4.451721 
1 1 1   10    5    3 o  186.237   1.7106  346.921   6.3706  352.702   9.1147  341.400   8.9075  187.753   2.4273  184.721   2.4111 3.032257 3.421281 
1 1 1   10    5    4 o  149.472   1.6107  223.359   4.8122  228.236   6.9499  218.868   6.6696  151.037   2.3007  147.906   2.2547 3.130768 3.221315 
1 1 1   10    5    5 o  108.718   1.6988  118.354   3.6899  124.397   5.2120  112.281   5.2248  111.504   2.3371  105.932   2.4661 5.572426 3.397619 
1 1 1   10    5    6 o  112.660   1.6660  126.553   3.7465  134.247   5.5108  119.940   5.1088  115.833   2.3788  109.488   2.3331 6.344795 3.331908 
1 1 1   10    5    7 o  205.440   1.8048  422.336   7.4157  423.123   10.484  421.547   10.491  205.632   2.5492  205.248   2.5556 0.3836060 3.609650 
1 1 1   10    5    8 o  113.079   1.7371  127.809   3.9106  129.376   5.8324  126.529   5.2709  113.705   2.5647  112.453   2.3436 1.252052 3.474219 
1 1 1   10    5    9 o  135.873   1.5978  184.674   4.3410  186.674   6.2168  182.770   6.0642  136.590   2.2757  135.156   2.2434 1.434692 3.195597 
1 1 1   10    5   10 f   70.485   2.2544   49.753   3.1769   51.117   4.4827   48.378   4.5030   71.456   3.1367   69.513   3.2390 1.943092 4.508856 
1 1 1   10    5   11 o   86.743   2.1110   73.513   3.5677   67.895   4.4902   83.134   5.8757   82.363   2.7259   91.123   3.2240 -8.759995 4.221949 
1 1 1   10    5   12 o  209.439   1.8210  438.819   7.6261  446.817   10.933  431.241   10.643  211.296   2.5872  207.582   2.5635 3.713852 3.642085 
1 1 1   10    5   13 o   45.409   3.3698   20.646   3.0568   21.288   4.4539   20.074   4.2030   46.074   4.8334   44.744   4.6967 1.329548 6.739531 
1 1 1   10    5   14 o  228.005   1.9187  520.311   8.7492  517.895   12.318  522.770   12.430  227.471   2.7075  228.538   2.7194 -1.067047 3.837407 
1 1 1   10    5   15 o  106.665   1.6323  113.701   3.4798  109.534   4.8170  118.249   5.0325  104.624   2.3020  108.707   2.3147 -4.082176 3.264538 
1 1 1   10    5   16 o  280.592   2.2617  788.303   12.692  788.119   17.928  788.489   17.971  280.559   3.1951  280.625   3.2020 -0.6518555E-01 4.523416 
1 1 1   10    5   17 o   69.779   2.2917   48.406   3.1837   52.370   4.7900   45.268   4.2612   72.318   3.3117   67.240   3.1686 5.077988 4.583437 
1 1 1   10    5   18 o  110.312   1.5967  121.716   3.5218  118.540   4.9274  125.034   5.0357  108.841   2.2636  111.783   2.2524 -2.941841 3.193310 
1 1 1   10    5   19 o   95.578   1.6995   91.308   3.2438   93.371   4.7405   89.492   4.4483   96.591   2.4539   94.566   2.3520 2.024521 3.399022 
1 1 1   10    5   20 o  229.589   1.9286  527.431   8.8537  537.157   12.693  518.215   12.356  231.648   2.7397  227.529   2.7152 4.118896 3.857275 
1 1 1   10    5   21 o  237.048   1.9733  562.390   9.3531  556.227   13.056  568.886   13.405  235.716   2.7695  238.379   2.8117 -2.663345 3.946624 
1 1 1   10    5   22 o  177.836   1.6392  316.498   5.8301  314.093   8.2216  318.930   8.2686  177.156   2.3204  178.515   2.3159 -1.359146 3.278408 
1 1 1   10    5   23 o  116.676   1.5245  136.236   3.5571  135.708   5.0582  136.753   5.0033  116.452   2.1718  116.900   2.1400 -0.4484177 3.048965 
1 1 1   10    5   24 o  302.130   2.4053  914.349   14.533  923.968   20.751  905.090   20.360  303.687   3.4164  300.574   3.3869 3.113617 4.810700 
1 1 1   10    5   25 o  316.685   2.5071  1004.89   15.878  999.812   22.335  1010.08   22.578  315.878   3.5354  317.492   3.5557 -1.614014 5.014174 
1 1 1   10    5   26 o  129.833   1.5520  168.628   4.0201  167.699   5.4883  169.703   5.9051  129.451   2.1198  130.215   2.2675 -0.7643890 3.104040 
1 1 1   10    5   27 o   64.615   2.0917   41.907   2.6862   47.879   3.8352   36.156   3.7636   69.150   2.7731   60.080   3.1321 9.070000 4.183334 
1 1 1   10    5   28 o  185.811   1.6605  345.493   6.1696  350.400   8.8244  340.801   8.6291  187.101   2.3582  184.522   2.3382 2.579086 3.320915 
1 1 1   10    5   29 o   36.285   3.5594   13.254   2.5773   13.998   3.6024   12.474   3.6889   37.337   4.8242   35.233   5.2349 2.103844 7.118833 
1 1 1   10    5   30 o   59.512   2.1811   35.435   2.5940   37.433   3.7381   33.579   3.6025   61.129   3.0575   57.895   3.1113 3.234100 4.362174 
1 1 1   10    5   31 o  118.129   1.4682  139.621   3.4682  141.939   4.9624  137.408   4.8491  119.087   2.0835  117.171   2.0693 1.915421 2.936479 
1 1 1   10    5   32 o   78.822   1.7325   62.174   2.7305   63.872   3.9115   60.559   3.8133   79.872   2.4486   77.772   2.4516 2.099228 3.464965 
1 1 1   10    5   33 o  172.288   1.5968  297.125   5.5019  296.159   7.7535  298.104   7.8086  172.006   2.2539  172.569   2.2625 -0.5631714 3.193521 
1 1 1   10    5   34 o  158.585   1.5383  251.695   4.8786  254.694   6.9520  248.784   6.8479  159.516   2.1791  157.654   2.1718 1.861008 3.076565 
1 1 1   10    5   35 o   91.449   1.6158   83.722   2.9552   83.890   4.1886   83.556   4.1700   91.540   2.2878   91.358   2.2822 0.1821136 3.231513 
1 1 1   10    5   36 o  166.070   1.5654  276.061   5.1989  280.582   7.3991  271.652   7.3064  167.413   2.2098  164.727   2.2177 2.686127 3.130770 
1 1 1   10    5   37 o  111.449   1.4991  124.319   3.3411  122.097   4.6965  126.596   4.7540  110.440   2.1263  112.457   2.1137 -2.016884 2.998113 
1 1 1   10    5   38 o  159.430   1.5467  254.431   4.9315  257.192   7.0246  251.747   6.9249  160.283   2.1913  158.578   2.1834 1.705215 3.093413 
1 1 1   10    5   39 o  212.601   1.8083  452.639   7.6883  457.937   10.963  447.512   10.785  213.824   2.5635  211.378   2.5512 2.446274 3.616634 
1 1 1   10    5   40 f  108.750   1.8024  118.436   3.9018  118.692   5.8098  118.226   5.2661  108.849   2.6688  108.652   2.4234 0.1969986 3.604856 
1 1 1   10    5   41 o  119.868   1.4867  143.840   3.5641  144.080   5.0509  143.601   5.0300  119.967   2.1051  119.768   2.0999 0.1991272 2.973388 
1 1 1   10    5   42 o   37.158   3.4643   13.915   2.5692   12.952   3.6477   14.863   3.6192   35.872   5.0843   38.444   4.7071 -2.572254 6.928689 
1 1 1   10    5   43 o   45.799   2.8348   21.130   2.5868   19.145   3.6758   23.077   3.6411   43.652   4.2104   47.947   3.7970 -4.294708 5.669650 
1 1 1   10    5   44 o  124.020   1.5059  153.997   3.7353  154.842   5.2874  153.154   5.2776  124.361   2.1258  123.680   2.1336 0.6804276 3.011859 
1 1 1   10    5   45 o   60.644   2.2362   36.851   2.7101   38.978   3.8852   34.834   3.7823   62.350   3.1156   58.938   3.2087 3.412014 4.472486 
1 1 1   10    5   46 o  179.195   1.6495  321.630   5.9116  324.094   8.3699  319.177   8.3508  179.880   2.3265  178.509   2.3390 1.371368 3.299044 
1 1 1   10    5   47 o  106.086   1.6375  112.994   3.4652  117.314   4.7901  108.252   5.0189  108.226   2.2130  103.946   2.4142 4.279549 3.275033 
1 1 1   10    5   48 o  239.149   1.9956  573.453   9.5445  572.036   13.426  574.900   13.571  238.853   2.8105  239.445   2.8338 -0.5918579 3.991200 
1 1 1   10    5   49 f  105.527   1.7758  112.805   3.6802  104.644   5.6556  118.798   4.8466  102.157   2.7681  108.898   2.2253 -6.741760 3.551661 
1 1 1   10    5   50 o  132.682   1.5489  176.274   4.1090  172.878   5.7263  179.880   5.8997  131.366   2.1795  133.997   2.2014 -2.631516 3.097826 
1 1 1   10    5   51 o   57.081   2.4471   32.742   2.7934   32.495   3.9670   32.984   3.9342   56.866   3.4880   57.297   3.4331 -0.4310265 4.894169 
1 1 1   10    5   52 o  172.181   1.6631  297.202   5.7268  299.634   8.0777  294.744   8.1204  172.893   2.3360  171.470   2.3679 1.422256 3.326243 
1 1 1   10    5   53 o   66.127   2.1545   43.948   2.8478   44.995   3.9935   42.865   4.0620   66.935   2.9831   65.319   3.1094 1.615616 4.308974 
1 1 1   10    5   54 o   42.417   3.2684   18.276   2.7506   15.638   3.8882   20.918   3.8916   39.305   4.9461   45.528   4.2739 -6.222950 6.536831 
1 1 1   10    5   55 o  147.701   1.5923  218.731   4.7036  219.576   6.6609  217.890   6.6428  147.986   2.2505  147.417   2.2531 0.5695648 3.184527 
1 1 1   10    5   56 o   37.824   3.6653   14.606   2.7521   16.640   3.8947   12.577   3.8895   40.509   4.8071   35.139   5.5344 5.369652 7.330660 
1 1 1   10    5   57 o   55.502   2.6511   31.101   2.9409   31.829   4.1176   30.343   4.2017   56.176   3.6649   54.827   3.8318 1.349220 5.302220 
1 1 1   10    5   58 o   60.891   2.4216   37.392   2.9463   38.003   4.1002   36.739   4.2366   61.418   3.3380   60.364   3.5092 1.053329 4.843184 
1 1 1   10    5   59 o   39.804   3.7921   16.281   2.9913   13.820   4.2330   18.735   4.2277   36.716   5.7645   42.891   4.9284 -6.174644 7.584102 
1 1 1   10    5   60 o   28.203   5.1481   8.5905   2.9402   7.3587   4.0994   9.8955   4.2194   26.156   7.4658   30.249   7.0904 -4.092340 10.29626 
1 1 1   10    5   61 o   44.610   3.4641   20.403   3.0758   22.627   4.3456   18.170   4.3541   47.109   4.6123   42.112   5.1697 4.997456 6.928164 
1 1 1   10    5   62 o   60.808   2.6872   37.495   3.2667   36.047   4.5546   39.028   4.6878   59.595   3.8213   62.020   3.7793 -2.425667 5.374496 
1 1 1   10    5   63 f   50.239   3.4479   26.102   3.4208   30.713   4.8350   21.480   4.8404   54.834   4.4087   45.643   5.3025 9.190453 6.895881 
1 1 1   10    5   64 o   36.599   4.8752   14.619   3.4402   19.246   4.8875   10.076   4.8433   43.080   5.6726   30.119   7.9305 12.96053 9.750451 
1 1 1   10    5   65 o   42.760   3.9938   19.357   3.3430   22.728   4.6030   15.594   4.8632   46.976   4.8993   38.544   6.3086 8.431664 7.987558 
1 1 1   10    5   66 o   76.218   2.3644   59.040   3.5977   62.376   5.0527   55.610   5.1239   78.446   3.2205   73.991   3.4625 4.454132 4.728733 
1 1 1   10    5   67 o  108.562   1.8709  118.996   4.0595  123.822   5.7373  114.158   5.7446  110.788   2.5893  106.336   2.7012 4.452141 3.741760 
1 1 1   10    5   68 o   92.809   2.0430   87.222   3.7897   90.646   5.3536   83.783   5.3655   94.659   2.8278   90.960   2.9494 3.699562 4.085992 
1 1 1   10    5   69 o   36.129   4.7809   14.291   3.3258   14.354   4.7647   14.231   4.6444   36.178   6.8344   36.081   6.6872 0.9733963E-01 9.561781 
1 1 1   10    5   70 o   48.129   3.4914   23.982   3.3540   23.116   4.8380   24.784   4.6540   47.231   5.1217   49.027   4.7463 -1.796036 6.982813 
1 1 1   10    5   71 o   67.982   2.5472   47.255   3.4519   49.869   4.7878   44.426   4.9813   70.009   3.4194   65.954   3.7763 4.055229 5.094422 
1 1 1   10    5   72 o   27.591   5.6770   8.5264   3.3525   6.8375   4.6153   10.413   4.8778   24.943   8.0992   30.240   7.9571 -5.296967 11.35391 
1 1 1   10    5   73 o   44.732   4.0293   21.111   3.5933   18.996   5.0125   23.347   5.1538   42.334   5.9201   47.130   5.4676 -4.795403 8.058667 
1 1 1   10    5   74 o   34.471   5.6997   13.611   3.9424   9.4000   5.5201   17.994   5.6325   28.647   8.7940   40.294   7.2536 -11.64688 11.39948 
1 1 1   10    5   75 o   49.445   4.6219   26.110   4.5577   24.028   6.1843   28.586   6.7431   47.299   6.5375   51.591   6.5351 -4.292595 9.243737 
1 1 1   10    5   76 o   24.785   7.1835   4.5173   5.8241   7.2627   7.8089   1.0758   8.7430   26.739   10.305   22.830   10.011 3.909063 14.36703 
1 1 1   10    5   77 o   28.392   7.6537   8.2316   6.3874   13.159   8.7499   2.6105   9.3457   32.557   11.152   24.228   10.486 8.328451 15.30744 
1 1 1   10    5   78 o   23.243   7.4188  -0.4323   7.3240  -1.2682   10.108   0.4916   10.627   22.576   10.260   23.909   10.719 -1.332594 14.83760 
1 1 1   10    5   79 o   22.020   7.2096  -5.0877   7.8583   4.9157   11.181 -14.8522   11.047   25.874   11.334   18.166   8.9137 7.707672 14.41917 
1 1 1   10    5   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    5   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    6    0 o  192.807   2.4321  371.964   9.3650  362.347   12.946  382.520   13.563  190.196   3.4058  195.417   3.4728 0.000000 0.000000 
1 1 1   10    6    1 o   43.459   3.8412   19.296   3.2705   16.827   4.9519   21.206   4.3557   40.930   6.0492   45.988   4.7357 -5.057365 7.682425 
1 1 1   10    6    2 o   62.348   2.4991   39.015   3.1068   42.481   4.3898   35.537   4.3974   65.132   3.3699   59.563   3.6914 5.568871 4.998261 
1 1 1   10    6    3 o  138.354   1.7259  190.567   4.6905  196.725   7.4158  186.460   6.0558  140.199   2.6447  136.510   2.2181 3.689240 3.451745 
1 1 1   10    6    4 o  180.205   1.8165  323.078   6.4366  314.893   8.3221  335.265   10.154  177.393   2.3457  183.017   2.7741 -5.623871 3.632913 
1 1 1   10    6    5 o  221.818   2.0419  490.926   8.9221  501.694   13.945  483.463   11.609  223.853   3.1148  219.784   2.6411 4.068375 4.083761 
1 1 1   10    6    6 o  158.951   1.7468  252.848   5.4757  252.816   8.4803  252.871   7.1710  158.933   2.6679  158.970   2.2555 -0.3692627E-01 3.493523 
1 1 1   10    6    7 o   56.944   2.6653   32.604   3.0155   28.205   4.2507   37.061   4.2787   53.056   4.0059   60.832   3.5168 -7.775944 5.330584 
1 1 1   10    6    8 o  212.475   1.9837  450.265   8.2994  461.001   12.996  442.872   10.785  214.589   3.0282  210.361   2.5634 4.228333 3.967485 
1 1 1   10    6    9 o   67.761   2.2420   45.965   3.0379   44.787   4.2712   47.172   4.3216   66.881   3.1931   68.640   3.1480 -1.759125 4.483973 
1 1 1   10    6   10 o  164.072   1.5871  269.029   5.2039  277.573   7.5450  261.276   7.1870  166.553   2.2651  161.591   2.2238 4.961594 3.174239 
1 1 1   10    6   11 o   83.530   1.8911   69.882   3.1567   71.413   4.4095   68.272   4.5212   84.470   2.6101   82.589   2.7372 1.881569 3.782114 
1 1 1   10    6   12 o  204.598   1.7709  418.874   7.2459  424.122   10.322  413.775   10.174  205.861   2.5069  203.335   2.5019 2.526123 3.541764 
1 1 1   10    6   13 o  150.586   1.5569  226.855   4.6877  228.778   6.7219  225.035   6.5407  151.206   2.2227  149.966   2.1807 1.240280 3.113861 
1 1 1   10    6   14 o  138.249   1.5419  191.195   4.2627  195.005   6.0867  187.527   5.9718  139.601   2.1800  136.898   2.1811 2.702759 3.083786 
1 1 1   10    6   15 f  175.210   1.6302  306.958   5.7099  315.603   8.2266  298.922   7.9316  177.588   2.3162  172.832   2.2946 4.755783 3.260365 
1 1 1   10    6   16 o  107.756   1.5935  116.211   3.4338  117.731   4.8405  114.672   4.8718  108.466   2.2313  107.047   2.2755 1.419556 3.187008 
1 1 1   10    6   17 o  267.215   2.1595  714.906   11.540  722.007   16.452  708.027   16.191  268.520   3.0634  265.910   3.0445 2.610046 4.318979 
1 1 1   10    6   18 o   81.168   1.8373   65.926   2.9809   69.071   4.2566   62.899   4.1758   83.068   2.5621   79.268   2.6340 3.800568 3.674543 
1 1 1   10    6   19 f  150.623   1.5324  227.036   4.6163  225.232   6.5191  228.851   6.5379  150.023   2.1727  151.224   2.1617 -1.200943 3.064868 
1 1 1   10    6   20 o  114.945   1.5254  132.212   3.5065  132.967   4.9945  131.477   4.9241  115.269   2.1665  114.622   2.1480 0.6466522 3.050791 
1 1 1   10    6   21 o  105.915   1.5563  112.263   3.2966  110.992   4.6473  113.551   4.6772  105.311   2.2064  106.519   2.1955 -1.207787 3.112625 
1 1 1   10    6   22 o   66.051   2.0595   43.645   2.7170   46.935   3.9046   40.557   3.7830   68.464   2.8516   63.638   2.9723 4.825581 4.118985 
1 1 1   10    6   23 o   67.707   2.0515   45.887   2.7775   47.114   3.9729   44.714   3.8844   68.592   2.8960   66.822   2.9066 1.769730 4.103063 
1 1 1   10    6   24 o   83.457   1.7489   69.715   2.9183   70.035   4.1828   69.410   4.0736   83.643   2.5004   83.271   2.4460 0.3722458 3.497820 
1 1 1   10    6   25 o   81.694   1.7486   66.808   2.8569   66.657   4.0387   66.959   4.0419   81.601   2.4746   81.786   2.4710 -0.1848145 3.497132 
1 1 1   10    6   26 o  187.189   1.9351  350.849   7.2441  352.003   10.322  349.728   10.170  187.491   2.7526  186.888   2.7208 0.6038666 3.870294 
1 1 1   10    6   27 f  107.205   1.5151  115.028   3.2486  115.100   4.6016  114.957   4.5869  107.239   2.1455  107.172   2.1400 0.6641388E-01 3.030295 
1 1 1   10    6   28 o   88.466   1.6364   78.342   2.8949   80.148   4.1095   76.563   4.0787   89.479   2.2963   87.453   2.3320 2.025711 3.272797 
1 1 1   10    6   29 o  125.041   1.4585  156.472   3.6473  154.720   5.1283  158.266   5.1884  124.333   2.0623  125.750   2.0630 -1.416801 2.917037 
1 1 1   10    6   30 o   89.447   1.6069   80.079   2.8743   81.935   4.0891   78.267   4.0410   90.472   2.2599   88.422   2.2851 2.049484 3.213817 
1 1 1   10    6   31 f  181.909   1.6153  331.251   5.8767  331.613   8.3090  330.889   8.3130  182.008   2.2826  181.809   2.2862 0.1990356 3.230599 
1 1 1   10    6   32 o   96.106   1.7405   91.728   3.2703   89.059   4.1755   95.963   5.2597   94.324   2.2134   97.888   2.6866 -3.564293 3.480939 
1 1 1   10    6   33 o  246.183   2.0015  607.132   9.8546  606.496   13.898  607.774   13.975  246.054   2.8242  246.311   2.8369 -0.2571869 4.003011 
1 1 1   10    6   34 o   57.937   2.2070   33.778   2.5450   30.220   3.6220   37.247   3.5768   54.904   3.2985   60.970   2.9332 -6.065544 4.414042 
1 1 1   10    6   35 o   85.046   1.6526   72.447   2.8095   74.922   3.9683   69.959   3.9782   86.505   2.2937   83.587   2.3797 2.918030 3.305130 
1 1 1   10    6   36 o  128.514   1.4634  165.322   3.7612  165.568   5.3380  165.080   5.3005  128.609   2.0753  128.419   2.0638 0.1891479 2.926748 
1 1 1   10    6   37 o  153.590   1.5032  236.131   4.6171  239.061   6.5735  233.279   6.4865  154.530   2.1269  152.650   2.1246 1.880035 3.006307 
1 1 1   10    6   38 o   73.159   1.8647   53.608   2.7283   54.252   3.8877   52.983   3.8296   73.592   2.6414   72.727   2.6329 0.8648682 3.729486 
1 1 1   10    6   39 o  115.954   1.4823  134.599   3.4377  134.541   4.8648  134.657   4.8584  115.929   2.0982  115.979   2.0945 -0.5032349E-01 2.964681 
1 1 1   10    6   40 o  106.920   1.5148  114.437   3.2390  115.998   4.6110  112.916   4.5508  107.640   2.1419  106.200   2.1426 1.439796 3.029537 
1 1 1   10    6   41 o   89.317   1.6312   79.895   2.9135   81.191   4.1172   78.596   4.1235   90.043   2.2862   88.590   2.3273 1.452911 3.262405 
1 1 1   10    6   42 o   21.668   5.0095   4.5699   2.5142   5.2222   3.5139   3.8857   3.5990   22.720   7.0247   20.615   7.1437 2.104919 10.01895 
1 1 1   10    6   43 o   70.405   1.9393   49.675   2.7304   50.027   3.8407   49.314   3.8825   70.659   2.7178   70.151   2.7673 0.5079193 3.878647 
1 1 1   10    6   44 o   23.004   4.9305   5.3179   2.5392   3.5480   3.6076   7.0555   3.5746   20.094   7.1335   25.914   6.8083 -5.820356 9.860991 
1 1 1   10    6   45 o   51.515   2.5599   26.696   2.6316   28.610   3.7100   24.757   3.7333   53.385   3.4747   49.644   3.7601 3.741173 5.119764 
1 1 1   10    6   46 o  153.637   1.6558  235.770   5.0498  242.100   7.6674  230.921   6.7109  155.437   2.4664  151.836   2.2099 3.600800 3.311614 
1 1 1   10    6   47 o  144.481   1.5299  209.071   4.4205  212.767   6.2818  205.446   6.2216  145.747   2.1550  143.215   2.1721 2.531326 3.059786 
1 1 1   10    6   48 o   39.191   3.4874   15.681   2.6702   19.762   3.8104   11.744   3.7429   44.303   4.3003   34.079   5.4915 10.22383 6.974895 
1 1 1   10    6   49 o  172.629   1.6256  298.601   5.6122  301.074   7.9832  296.184   7.8913  173.335   2.3028  171.923   2.2950 1.412140 3.251177 
1 1 1   10    6   50 o   78.991   1.8682   62.581   2.9513   62.504   4.1866   62.658   4.1612   78.942   2.6517   79.041   2.6323 -0.9889984E-01 3.736378 
1 1 1   10    6   51 o  152.329   1.5620  232.581   4.7583  233.958   6.7021  231.181   6.7568  152.786   2.1933  151.871   2.2245 0.9143982 3.123937 
1 1 1   10    6   52 o   71.728   2.0517   51.665   2.9432   51.167   4.1569   52.165   4.1677   71.381   2.9118   72.075   2.8912 -0.6944122 4.103364 
1 1 1   10    6   53 o   71.902   1.9974   51.907   2.8723   52.077   4.0588   51.737   4.0653   72.020   2.8178   71.783   2.8316 0.2373886 3.994791 
1 1 1   10    6   54 o   99.314   1.6576   98.695   3.2875   94.713   4.5001  103.253   4.8143   97.174   2.3155  101.453   2.3727 -4.278954 3.315246 
1 1 1   10    6   55 o   83.175   1.8668   69.476   3.1052   70.234   4.4261   68.742   4.3575   83.620   2.6465   82.729   2.6336 0.8915939 3.733640 
1 1 1   10    6   56 o   47.064   3.1039   22.400   2.9195   21.787   4.0360   23.074   4.2285   46.394   4.3496   47.735   4.4292 -1.340771 6.207806 
1 1 1   10    6   57 f   45.393   3.2819   20.902   2.9732   19.085   4.1404   22.835   4.2720   43.339   4.7768   47.447   4.5019 -4.108639 6.563869 
1 1 1   10    6   58 o   20.045   5.3258   3.1766   2.9329   2.0412   4.2130   4.2445   4.0855   18.702   7.4717   21.388   7.5914 -2.685638 10.65157 
1 1 1   10    6   59 o   64.682   2.4083   42.308   3.1111   43.380   4.3224   41.156   4.4815   65.553   3.2969   63.811   3.5115 1.742855 4.816653 
1 1 1   10    6   60 o   47.961   3.3020   23.502   3.1624   21.979   4.4665   25.033   4.4781   46.371   4.8161   49.552   4.5186 -3.180973 6.603994 
1 1 1   10    6   61 o   97.054   1.9047   94.888   3.6953   93.973   5.1322   95.872   5.3248   96.579   2.6570   97.530   2.7299 -0.9508667 3.809436 
1 1 1   10    6   62 o   67.326   2.5524   46.043   3.4324   44.457   4.9214   47.546   4.7896   66.166   3.7190   68.486   3.4968 -2.320221 5.104743 
1 1 1   10    6   63 o   43.006   3.8753   19.256   3.2988   16.156   4.6598   22.371   4.6705   39.396   5.9142   46.617   5.0094 -7.221825 7.750571 
1 1 1   10    6   64 o   33.510   4.9632   12.197   3.2851   9.5747   4.5976   14.933   4.6957   29.302   7.7320   37.717   6.2248 -8.414864 9.926319 
1 1 1   10    6   65 o   85.766   2.1962   74.481   3.7670   74.982   5.3491   73.988   5.3060   86.052   3.1080   85.481   3.1036 0.5707855 4.392312 
1 1 1   10    6   66 o   84.729   2.1835   72.714   3.6994   74.455   5.2416   70.986   5.2220   85.751   3.0563   83.707   3.1192 2.043152 4.366960 
1 1 1   10    6   67 o   53.022   3.2158   28.970   3.4099   29.147   4.8524   28.797   4.7929   53.177   4.5625   52.867   4.5329 0.3097801 6.431504 
1 1 1   10    6   68 o   64.212   2.7380   42.128   3.5140   41.932   5.0526   42.311   4.8905   64.041   3.9448   64.382   3.7981 -0.3405685 5.475987 
1 1 1   10    6   69 o   43.912   3.8920   19.967   3.4041   17.701   4.6275   22.639   5.0254   41.176   5.6192   46.647   5.3867 -5.470772 7.784021 
1 1 1   10    6   70 o   44.468   3.9151   20.603   3.4746   19.275   4.7337   22.154   5.1162   42.930   5.5133   46.007   5.5602 -3.076981 7.830221 
1 1 1   10    6   71 o   46.010   4.2276   23.313   3.5936   30.410   5.0139   15.816   5.1533   54.226   4.6232   37.794   7.0793 16.43192 8.455220 
1 1 1   10    6   72 o   29.397   6.0040   10.031   3.7622   11.495   5.2058   8.4298   5.4431   31.576   8.1795   27.218   8.7914 4.358109 12.00798 
1 1 1   10    6   73 o   26.887   6.4457   7.9894   4.1377   7.2694   5.7331   8.7721   5.9776   25.914   9.0127   27.860   9.2173 -1.946821 12.89140 
1 1 1   10    6   74 o   24.607   6.6276   5.7277   4.6211   7.9289   6.4434   3.3963   6.6312   26.806   9.5317   22.408   9.2113 4.398035 13.25525 
1 1 1   10    6   75 o   29.815   7.5757   10.105   5.8110   7.6524   7.9371   12.939   8.5311   27.150   10.407   32.480   11.011 -5.329849 15.15138 
1 1 1   10    6   76 o   51.814   6.3983   31.095   6.4930   29.682   9.0172   32.617   9.3573   50.139   9.3404   53.488   8.7470 -3.349445 12.79666 
1 1 1   10    6   77 o   52.935   6.5746   33.366   6.7469   37.835   9.4956   28.810   9.5882   57.668   8.2330   48.203   10.253 9.465111 13.14918 
1 1 1   10    6   78 o   29.387   8.1227   10.942   6.9148   11.022   9.6411   10.857   9.9230   29.432   11.427   29.341   11.547 0.9167671E-01 16.24544 
1 1 1   10    6   79 o   26.249   12.793 -11.7978   21.734 -11.7978   21.734  ?   ?    26.249   12.793  ?   ?       ?      ? 
1 1 1   10    6   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    7    0 f  146.916   2.2364  216.766   6.5461  208.483   9.5075  224.232   9.0264  144.225   3.2999  149.608   3.0194 0.000000 0.000000 
1 1 1   10    7    1 f   54.284   2.7898   29.523   3.0275   28.335   4.2516   30.744   4.3122   53.175   3.9978   55.392   3.8924 -2.217354 5.579679 
1 1 1   10    7    2 o  182.387   1.6713  332.878   6.0964  330.855   8.5807  334.940   8.6630  181.827   2.3596  182.946   2.3676 -1.118484 3.342651 
1 1 1   10    7    3 o  223.294   1.8839  499.069   8.4132  498.955   11.900  499.182   11.896  223.268   2.6649  223.319   2.6635 -0.5094910E-01 3.767756 
1 1 1   10    7    4 o  167.182   1.6087  279.673   5.3788  282.112   7.6431  277.279   7.5711  167.904   2.2760  166.460   2.2742 1.444305 3.217465 
1 1 1   10    7    5 o  138.395   1.5675  191.653   4.3383  188.801   6.1162  194.540   6.1546  137.359   2.2264  139.432   2.2070 -2.072952 3.134902 
1 1 1   10    7    6 o  115.074   1.5891  132.522   3.6564  136.270   5.1816  128.804   5.1604  116.696   2.2201  113.452   2.2743 3.243484 3.178240 
1 1 1   10    7    7 o  115.140   1.6067  132.639   3.6988  133.736   5.3049  131.601   5.1600  115.602   2.2945  114.677   2.2498 0.9248734 3.213437 
1 1 1   10    7    8 o  190.829   1.6967  364.321   6.4736  359.362   9.0268  369.573   9.2888  189.493   2.3818  192.164   2.4169 -2.671173 3.393303 
1 1 1   10    7    9 o   43.978   3.3318   19.511   2.8956   23.231   4.1301   15.915   4.0607   48.136   4.2901   39.820   5.0988 8.315941 6.663543 
1 1 1   10    7   10 o   59.022   2.4873   34.902   2.9357   35.175   4.1274   34.622   4.1765   59.256   3.4827   58.787   3.5522 0.4696426 4.974637 
1 1 1   10    7   11 o  151.270   1.5613  228.955   4.7231  225.777   6.6319  232.226   6.7282  150.205   2.2076  152.335   2.2084 -2.130005 3.122569 
1 1 1   10    7   12 o   90.022   1.7829   81.059   3.2079   79.579   4.4430   82.670   4.6365   89.165   2.4914   90.878   2.5509 -1.712776 3.565753 
1 1 1   10    7   13 o  125.326   1.5534  156.941   3.8907  150.115   5.3814  164.416   5.6317  122.476   2.1969  128.177   2.1968 -5.701263 3.106842 
1 1 1   10    7   14 o   65.810   2.2751   43.381   2.9933   45.024   4.2521   41.768   4.2145   67.047   3.1710   64.574   3.2634 2.472977 4.550270 
1 1 1   10    7   15 o   71.672   2.1078   51.459   3.0192   51.911   4.1992   50.975   4.3440   72.000   2.9161   71.344   3.0444 0.6561890 4.215689 
1 1 1   10    7   16 o   89.791   1.9087   81.308   3.3967   75.399   5.0418   86.219   4.5964   86.773   2.9052   92.808   2.4763 -6.034660 3.817338 
1 1 1   10    7   17 o  165.733   1.5836  274.765   5.2477  268.776   7.3218  281.091   7.5251  163.877   2.2339  167.589   2.2451 -3.711716 3.167186 
1 1 1   10    7   18 o  118.012   1.6168  139.925   3.7955  133.359   5.5877  145.550   5.1717  115.425   2.4205  120.598   2.1442 -5.173378 3.233598 
1 1 1   10    7   19 o  131.484   1.5106  173.018   3.9722  172.561   5.6474  173.465   5.5882  131.312   2.1504  131.657   2.1223 -0.3450165 3.021294 
1 1 1   10    7   20 o  167.010   1.5812  278.782   5.2777  268.762   7.2997  289.756   7.6394  163.871   2.2273  170.150   2.2449 -6.278809 3.162352 
1 1 1   10    7   21 o  184.291   1.6494  339.743   6.0768  333.092   8.4459  346.880   8.7501  182.424   2.3149  186.158   2.3502 -3.734711 3.298799 
1 1 1   10    7   22 o  101.488   1.7139  103.947   3.4421   96.241   5.1410  110.207   4.6341   98.042   2.6218  104.934   2.2081 -6.891594 3.427777 
1 1 1   10    7   23 o  129.403   1.5043  167.205   3.8884  157.285   5.3601  178.225   5.6494  125.360   2.1379  133.445   2.1167 -8.085197 3.008512 
1 1 1   10    7   24 o  104.559   1.6681  110.500   3.4474  101.067   5.1508  118.154   4.6400  100.467   2.5634  108.650   2.1353 -8.182770 3.336227 
1 1 1   10    7   25 o  209.147   1.7729  436.597   7.4011  417.141   10.082  459.331   10.899  204.115   2.4698  214.180   2.5443 -10.06548 3.545885 
1 1 1   10    7   26 o  147.611   1.4963  217.297   4.4088  205.475   6.0096  231.075   6.4877  143.281   2.0971  151.942   2.1349 -8.661285 2.992643 
1 1 1   10    7   27 o  139.662   1.4775  195.179   4.1265  190.990   5.7907  199.503   5.8820  138.139   2.0960  141.185   2.0831 -3.045761 2.955054 
1 1 1   10    7   28 o  220.943   1.8390  488.778   8.1260  492.636   11.562  485.013   11.423  221.804   2.6064  220.082   2.5952 1.721466 3.678046 
1 1 1   10    7   29 o  151.235   1.4962  228.847   4.5247  233.025   6.4826  224.879   6.3183  152.579   2.1243  149.890   2.1076 2.689682 2.992486 
1 1 1   10    7   30 o  193.234   1.8173  375.295   6.9725  361.706   10.403  386.381   9.3954  190.027   2.7372  196.440   2.3914 -6.413666 3.634680 
1 1 1   10    7   31 o  168.458   1.5567  284.092   5.2447  282.890   7.4016  285.304   7.4327  168.100   2.2015  168.816   2.2014 -0.7155914 3.113373 
1 1 1   10    7   32 o  112.686   1.4927  127.111   3.3641  126.145   4.7533  128.081   4.7619  112.256   2.1172  113.116   2.1049 -0.8592834 2.985450 
1 1 1   10    7   33 o  167.505   1.5576  280.884   5.2179  282.529   7.4163  279.270   7.3428  167.991   2.2073  167.020   2.1982 0.9709625 3.115184 
1 1 1   10    7   34 o  121.140   1.4766  146.904   3.5773  148.292   5.0646  145.523   5.0536  121.711   2.0806  120.568   2.0958 1.142899 2.953132 
1 1 1   10    7   35 o  141.397   1.4804  200.142   4.1865  201.213   5.9469  199.090   5.8946  141.772   2.0974  141.022   2.0900 0.7493896 2.960876 
1 1 1   10    7   36 o  109.105   1.5055  119.179   3.2846  121.997   4.6544  116.384   4.6360  110.392   2.1081  107.819   2.1499 2.572075 3.011004 
1 1 1   10    7   37 o  159.986   1.5339  256.208   4.9077  260.529   6.9934  252.016   6.8889  161.314   2.1676  158.657   2.1710 2.657593 3.067888 
1 1 1   10    7   38 o   81.526   1.7339   66.561   2.8220   61.274   3.9479   72.085   4.0352   78.213   2.5238   84.840   2.3781 -6.627777 3.467736 
1 1 1   10    7   39 o   46.237   2.8337   21.548   2.6104   19.700   3.7331   23.317   3.6515   44.279   4.2154   48.195   3.7883 -3.915451 5.667481 
1 1 1   10    7   40 o   62.752   2.1213   39.473   2.6623   39.452   3.7640   39.493   3.7660   62.736   2.9999   62.768   3.0000 -0.3225708E-01 4.242550 
1 1 1   10    7   41 o  147.302   1.5062  217.238   4.4370  215.859   6.2398  218.647   6.3106  146.830   2.1248  147.774   2.1352 -0.9440918 3.012335 
1 1 1   10    7   42 o   97.875   1.5847   95.926   3.1015   95.135   4.3384   96.752   4.4357   97.464   2.2257   98.286   2.2565 -0.8222809 3.169448 
1 1 1   10    7   43 o  269.511   2.1743  728.588   11.720  731.831   16.600  725.366   16.549  270.109   3.0728  268.913   3.0771 1.196869 4.348629 
1 1 1   10    7   44 o  120.687   1.6776  144.719   3.9442  140.769   5.0056  151.186   6.4058  118.557   2.1110  122.817   2.6079 -4.259773 3.355232 
1 1 1   10    7   45 o  144.692   1.5109  209.710   4.3718  210.715   6.1444  208.680   6.2215  145.045   2.1181  144.339   2.1552 0.7061615 3.021783 
1 1 1   10    7   46 o  140.038   1.6683  195.914   4.5783  193.571   5.8942  199.477   7.2691  139.014   2.1200  141.062   2.5766 -2.048859 3.336637 
1 1 1   10    7   47 o  116.625   1.5156  136.262   3.5349  137.552   4.9982  134.971   5.0000  117.178   2.1327  116.071   2.1539 1.106636 3.031133 
1 1 1   10    7   48 o  123.592   1.5068  153.041   3.7245  152.440   5.2552  153.648   5.2795  123.348   2.1302  123.835   2.1317 -0.4875488 3.013608 
1 1 1   10    7   49 o   80.262   1.7728   64.458   2.8423   68.676   4.1307   60.665   3.9170   82.752   2.4959   77.773   2.5182 4.978638 3.545536 
1 1 1   10    7   50 o   66.791   2.1027   44.804   2.8082   43.582   3.9538   46.048   3.9894   65.869   3.0012   67.713   2.9458 -1.843475 4.205372 
1 1 1   10    7   51 o  116.601   1.5379  136.249   3.5859  134.342   5.0187  138.237   5.1254  115.769   2.1675  117.434   2.1823 -1.664742 3.075780 
1 1 1   10    7   52 o   83.160   1.7971   69.386   2.9874   72.561   4.2598   66.313   4.1908   85.036   2.5047   81.284   2.5779 3.751617 3.594279 
1 1 1   10    7   53 o   58.775   2.3713   34.787   2.7868   34.848   3.9885   34.729   3.8953   58.820   3.3904   58.729   3.3164 0.9163666E-01 4.742694 
1 1 1   10    7   54 o   61.884   2.3066   38.566   2.8536   38.884   3.9886   38.233   4.0844   62.152   3.2087   61.617   3.3144 0.5354652 4.613169 
1 1 1   10    7   55 o   45.024   3.2264   20.736   2.8694   24.331   4.0467   17.101   4.0691   49.041   4.1259   41.008   4.9614 8.032829 6.452758 
1 1 1   10    7   56 o   69.986   2.1536   49.333   3.0144   49.235   4.2714   49.430   4.2547   69.916   3.0547   70.057   3.0366 -0.1412659 4.307222 
1 1 1   10    7   57 o   45.939   3.1904   21.478   2.8873   16.880   3.9787   26.594   4.1964   40.672   4.8911   51.205   4.0976 -10.53226 6.380755 
1 1 1   10    7   58 o   91.413   1.8648   84.104   3.4083   87.027   4.8397   81.227   4.8006   92.997   2.6020   89.830   2.6721 3.167725 3.729681 
1 1 1   10    7   59 o   24.492   5.2185   6.0293   2.9953   2.5275   4.1651   9.7799   4.3105   19.082   7.4899   29.901   7.2685 -10.81969 10.43693 
1 1 1   10    7   60 o  108.817   1.7732  119.226   3.8585  122.174   5.4794  116.327   5.4344  110.157   2.4871  107.477   2.5282 2.680489 3.546434 
1 1 1   10    7   61 o   43.455   3.6835   19.491   3.1732   16.327   4.4134   22.877   4.5657   39.710   5.5571   47.201   4.8364 -7.491428 7.366946 
1 1 1   10    7   62 o   58.814   2.8412   35.309   3.3383   34.378   4.7922   36.187   4.6531   58.028   4.1293   59.600   3.9036 -1.571941 5.682328 
1 1 1   10    7   63 o   36.735   4.5120   14.425   3.2403   15.119   4.5413   13.706   4.6248   38.000   5.9754   35.471   6.7620 2.528831 9.023912 
1 1 1   10    7   64 o   59.022   2.8660   35.606   3.3796   34.865   4.8590   36.301   4.7038   58.393   4.1606   59.651   3.9428 -1.257515 5.732016 
1 1 1   10    7   65 o   61.385   2.7340   38.474   3.3549   36.848   4.7091   40.149   4.7809   60.051   3.9209   62.719   3.8113 -2.668732 5.468040 
1 1 1   10    7   66 o   37.140   4.5410   14.812   3.3001   14.629   4.5444   15.016   4.8000   37.231   6.1030   37.049   6.7259 0.1822166 9.082067 
1 1 1   10    7   67 f   29.158   5.6672   9.5704   3.4053   9.4055   4.7749   9.7411   4.8580   28.915   7.9943   29.402   8.0349 -0.4868679 11.33444 
1 1 1   10    7   68 o   22.836   5.7720   5.0523   3.4017   3.2720   4.7878   6.8671   4.8341   20.515   8.0349   25.157   8.2889 -4.641714 11.54409 
1 1 1   10    7   69 o   82.941   2.2778   70.040   3.7682   72.584   5.2044   67.236   5.4632   84.585   3.0764   81.296   3.3600 3.288284 4.555672 
1 1 1   10    7   70 o   38.536   4.9216   16.750   3.5979   10.283   5.0609   23.358   5.1159   29.889   8.2157   47.184   5.4213 -17.29457 9.843182 
1 1 1   10    7   71 o   61.453   3.2050   39.000   3.9374   37.477   5.4937   40.608   5.6461   60.208   4.5623   62.699   4.5026 -2.491150 6.409984 
1 1 1   10    7   72 o   59.660   3.4962   37.365   4.1216   42.877   5.7536   31.555   5.9072   64.435   4.4646   54.885   5.3814 9.550369 6.992310 
1 1 1   10    7   73 o   26.225   6.5714   7.1082   4.5457   10.910   6.3929   3.2209   6.4648   30.364   9.4928   22.086   9.0896 8.278822 13.14286 
1 1 1   10    7   74 o   22.737   6.2841   1.9523   4.7008  -4.8006   6.4058   9.8324   6.9198   16.475   7.7207   28.999   9.9172 -12.52449 12.56820 
1 1 1   10    7   75 o   43.214   7.3317   22.827   6.2018   21.871   8.1395   24.149   9.5757   42.585   9.7606   43.844   10.943 -1.259144 14.66350 
1 1 1   10    7   76 o   18.544   6.1763  -8.7418   6.4664   0.2714   8.3166 -22.5213   10.283   21.369   9.5337   15.719   7.8546 5.650366 12.35254 
1 1 1   10    7   77 o   30.055   12.119   11.283   11.229   11.283   11.229  ?   ?    30.055   12.119  ?   ?       ?      ? 
1 1 1   10    7   78 o   56.999   14.159   49.887   16.089   49.887   16.089  ?   ?    56.999   14.159  ?   ?       ?      ? 
1 1 1   10    7   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    8    0 o  237.440   2.8013  563.644   13.253  580.856   19.649  549.279   17.951  240.745   4.0835  234.135   3.8358 0.000000 0.000000 
1 1 1   10    8    1 o   83.909   1.8906   70.414   3.1689   65.583   4.4099   75.571   4.5565   80.935   2.7244   86.884   2.6222 -5.948822 3.781291 
1 1 1   10    8    2 o  186.065   1.6838  346.430   6.2646  350.849   8.9656  342.214   8.7570  187.223   2.3944  184.907   2.3679 2.316345 3.367510 
1 1 1   10    8    3 o  128.865   1.5465  166.185   3.9857  166.781   5.6639  165.600   5.6096  129.094   2.1937  128.637   2.1804 0.4573975 3.092997 
1 1 1   10    8    4 o  206.997   1.7874  428.903   7.3997  426.105   10.424  431.745   10.506  206.317   2.5262  207.678   2.5294 -1.360443 3.574832 
1 1 1   10    8    5 o  242.470   2.0019  588.172   9.7020  575.190   13.435  602.323   14.026  239.679   2.8027  245.260   2.8593 -5.581635 4.003838 
1 1 1   10    8    6 o  134.561   1.5480  181.197   4.1658  179.912   5.8614  182.508   5.9217  134.079   2.1858  135.043   2.1925 -0.9635925 3.095932 
1 1 1   10    8    7 o  219.074   1.8583  480.461   8.1415  481.589   11.590  479.361   11.439  219.327   2.6422  218.821   2.6138 0.5053406 3.716604 
1 1 1   10    8    8 o  181.465   1.6639  328.385   6.0256  311.979   8.1952  347.691   8.8901  176.551   2.3209  186.378   2.3850 -9.826569 3.327874 
1 1 1   10    8    9 o  146.782   1.5511  215.621   4.5536  214.857   6.4445  216.383   6.4349  146.521   2.1992  147.042   2.1881 -0.5201416 3.102297 
1 1 1   10    8   10 o   60.700   2.4247   36.896   2.9425   38.244   4.2147   35.613   4.1101   61.782   3.4109   59.618   3.4470 2.163769 4.849349 
1 1 1   10    8   11 f  191.538   1.7030  367.157   6.5231  362.735   9.1445  371.738   9.3078  190.365   2.4018  192.711   2.4149 -2.346832 3.405991 
1 1 1   10    8   12 o  139.072   1.7921  193.070   4.9736  185.798   6.7690  201.602   7.3323  136.237   2.4843  141.907   2.5835 -5.670074 3.584126 
1 1 1   10    8   13 o  125.478   1.6689  157.105   4.1420  154.394   5.4448  160.830   6.3814  124.205   2.1919  126.751   2.5173 -2.545784 3.337833 
1 1 1   10    8   14 o  180.062   1.6522  323.763   5.9423  309.528   8.1546  339.881   8.6770  175.853   2.3186  184.271   2.3544 -8.418030 3.304415 
1 1 1   10    8   15 o  207.863   1.9167  433.516   7.9229  441.601   10.708  423.734   11.778  210.024   2.5491  205.701   2.8629 4.322998 3.833302 
1 1 1   10    8   16 o   75.204   2.0304   56.610   3.0531   55.391   4.2561   57.902   4.3820   74.371   2.8614   76.037   2.8815 -1.666451 4.060873 
1 1 1   10    8   17 o  173.473   1.6268  300.313   5.6349  285.416   7.7032  317.457   8.2642  168.862   2.2809  178.085   2.3203 -9.223297 3.253666 
1 1 1   10    8   18 o  332.433   2.8331  1106.88   18.614  1098.03   24.469  1119.04   28.679  330.933   3.6969  333.932   4.2941 -2.998749 5.666269 
1 1 1   10    8   19 o  106.730   1.9356  112.134   4.0944   95.173   5.4187  134.701   6.2505   97.482   2.7794  115.978   2.6947 -18.49541 3.871212 
1 1 1   10    8   20 o  190.613   1.6971  363.145   6.4632  350.460   8.8993  377.304   9.4021  187.099   2.3782  194.128   2.4216 -7.029388 3.394153 
1 1 1   10    8   21 o  189.065   1.8149  357.573   6.8027  355.253   9.0287  360.621   10.346  188.372   2.3965  189.758   2.7262 -1.385727 3.629805 
1 1 1   10    8   22 o   50.173   3.2690   24.545   3.2010   18.061   4.1833   33.706   4.9721   42.395   4.9337   57.951   4.2899 -15.55536 6.537918 
1 1 1   10    8   23 o  149.967   1.6645  223.883   4.9399  216.862   6.4852  233.587   7.6245  147.192   2.2030  152.742   2.4959 -5.549835 3.329047 
1 1 1   10    8   24 o   72.496   2.1093   52.911   3.0385   46.217   4.3137   59.502   4.2807   67.914   3.1759   77.078   2.7769 -9.164055 4.218696 
1 1 1   10    8   25 o  163.000   1.6879  264.473   5.4382  256.422   7.1157  275.779   8.4324  160.048   2.2230  165.952   2.5406 -5.904343 3.375857 
1 1 1   10    8   26 o   98.472   1.6416   97.049   3.2298   97.841   4.6805   96.329   4.4624   98.852   2.3674   98.091   2.2747 0.7618484 3.283110 
1 1 1   10    8   27 o  165.683   1.8137  274.445   6.0032  284.816   8.7455  265.204   8.2554  168.635   2.5930  162.731   2.5365 5.903976 3.627362 
1 1 1   10    8   28 o  191.910   1.9482  368.055   7.4649  383.455   10.953  354.698   10.201  195.644   2.7993  188.176   2.7104 7.468491 3.896451 
1 1 1   10    8   29 o  118.616   1.7827  140.831   4.2248  132.205   5.9044  149.881   6.0476  114.893   2.5695  122.340   2.4716 -7.446884 3.565331 
1 1 1   10    8   30 o  123.334   1.5287  152.195   3.7696  146.917   5.2660  157.743   5.3984  121.141   2.1735  125.526   2.1503 -4.385597 3.057436 
1 1 1   10    8   31 f  142.527   1.5233  203.329   4.3418  198.921   6.0927  207.878   6.1888  140.958   2.1612  144.097   2.1474 -3.139572 3.046668 
1 1 1   10    8   32 o  280.438   2.4330  787.948   13.486  783.397   17.741  794.179   20.757  279.541   3.1732  281.334   3.6890 -1.793030 4.865973 
1 1 1   10    8   33 o   79.684   2.1616   63.414   3.4384   68.797   5.0291   58.688   4.7116   82.850   3.0351   76.519   3.0787 6.331284 4.323220 
1 1 1   10    8   34 o   74.021   1.9576   54.908   2.8962   52.456   4.0830   57.391   4.1089   72.354   2.8215   75.687   2.7144 -3.332603 3.915225 
1 1 1   10    8   35 o   75.611   1.8821   57.270   2.8460   57.858   4.0496   56.697   4.0006   75.993   2.6644   75.228   2.6590 0.7657928 3.764241 
1 1 1   10    8   36 o   95.759   1.6044   91.801   3.0721   90.784   4.2921   92.870   4.3992   95.215   2.2539   96.302   2.2841 -1.086121 3.208882 
1 1 1   10    8   37 f  121.116   1.5759  145.673   3.7717  154.476   5.8715  139.488   4.9214  124.196   2.3638  118.036   2.0847 6.159363 3.151730 
1 1 1   10    8   38 o   74.053   1.8787   54.901   2.7812   57.216   3.9929   52.719   3.8762   75.569   2.6419   72.536   2.6719 3.032387 3.757452 
1 1 1   10    8   39 o   81.472   1.7396   66.499   2.8339   68.446   4.0194   64.575   3.9963   82.659   2.4313   80.284   2.4888 2.375015 3.479289 
1 1 1   10    8   40 o  133.491   1.4866  178.443   3.9690  179.700   5.6372  177.207   5.5890  133.957   2.1041  133.025   2.1007 0.9323578 2.973273 
1 1 1   10    8   41 o  159.383   1.5448  254.246   4.9222  261.329   7.0840  247.635   6.8443  161.527   2.1928  157.240   2.1764 4.287323 3.089521 
1 1 1   10    8   42 o   91.322   1.6435   83.570   3.0006   86.404   4.2488   80.751   4.2382   92.869   2.2875   89.775   2.3605 3.094276 3.287038 
1 1 1   10    8   43 o  112.817   1.6647  128.637   3.6992  134.737   4.8963  120.525   5.6463  115.982   2.1108  109.652   2.5747 6.330315 3.329336 
1 1 1   10    8   44 o  109.126   1.5142  119.288   3.3046  120.410   4.6898  118.182   4.6572  109.636   2.1388  108.616   2.1439 1.019928 3.028325 
1 1 1   10    8   45 o  107.198   1.5079  115.115   3.2328  113.221   4.5474  117.049   4.5966  106.307   2.1388  108.090   2.1263 -1.783119 3.015891 
1 1 1   10    8   46 o  136.404   1.4863  186.361   4.0539  191.099   5.7900  181.804   5.6778  138.105   2.0962  134.703   2.1075 3.402054 2.972507 
1 1 1   10    8   47 o  101.791   1.5319  103.865   3.1181  105.914   4.4021  101.803   4.4172  102.801   2.1411  100.782   2.1915 2.019997 3.063778 
1 1 1   10    8   48 o   21.403   4.9693   4.4697   2.4953   3.3534   3.5561   5.5525   3.5023   19.642   7.0713   23.163   6.9836 -3.521370 9.938500 
1 1 1   10    8   49 o   85.259   1.6959   72.766   2.8882   78.015   4.1786   67.965   3.9965   88.201   2.3688   82.318   2.4275 5.882843 3.391767 
1 1 1   10    8   50 f   89.128   1.6893   79.677   3.0099   83.109   4.2916   76.354   4.2226   91.020   2.3575   87.236   2.4202 3.784584 3.378659 
1 1 1   10    8   51 o   79.031   1.7890   62.769   2.8252   64.684   3.9542   60.771   4.0379   80.272   2.4630   77.790   2.5954 2.482376 3.578073 
1 1 1   10    8   52 o   53.675   2.5119   29.087   2.6712   34.418   3.8463   24.119   3.7125   58.464   3.2894   48.885   3.7972 9.578865 5.023850 
1 1 1   10    8   53 o   29.078   4.6323   9.0296   2.6314   9.4886   3.7668   8.5923   3.6774   29.813   6.4978   28.342   6.6039 1.471483 9.264573 
1 1 1   10    8   54 o   74.954   1.9525   56.524   2.9264   57.568   4.1279   55.469   4.1493   75.655   2.7281   74.252   2.7940 1.402306 3.905036 
1 1 1   10    8   55 o   79.656   1.9064   63.853   3.0367   62.960   4.3086   64.734   4.2805   79.097   2.7236   80.214   2.6682 -1.116920 3.812809 
1 1 1   10    8   56 o   84.594   1.8995   72.067   3.2106   76.040   4.5553   68.146   4.5258   86.925   2.6202   82.263   2.7508 4.662453 3.799036 
1 1 1   10    8   57 o   28.471   5.0625   8.9087   2.8947   10.042   3.9873   7.6460   4.2091   30.437   6.7296   26.506   7.5649 3.931410 10.12496 
1 1 1   10    8   58 o   48.228   3.2319   23.803   3.1152   24.795   4.4058   22.811   4.4053   49.256   4.4723   47.200   4.6667 2.056530 6.463747 
1 1 1   10    8   59 o   76.001   2.1774   58.373   3.3067   58.066   4.5767   58.708   4.7829   75.808   3.0187   76.194   3.1387 -0.3860703 4.354709 
1 1 1   10    8   60 o  104.791   1.8375  110.732   3.8497  111.581   5.3863  109.845   5.5042  105.214   2.5597  104.367   2.6369 0.8466110 3.674984 
1 1 1   10    8   61 o   65.027   2.5253   43.055   3.2775   44.163   4.5302   41.838   4.7475   65.946   3.4348   64.107   3.7028 1.838982 5.050552 
1 1 1   10    8   62 o  114.240   1.7995  131.608   4.1115  132.588   5.8089  130.624   5.8201  114.671   2.5329  113.810   2.5569 0.8616486 3.599083 
1 1 1   10    8   63 o   30.086   5.3491   10.230   3.2711   12.611   4.5393   7.6584   4.7178   33.867   6.9407   26.305   8.1411 7.562317 10.69814 
1 1 1   10    8   64 o   71.486   2.4818   52.175   3.5275   59.024   5.0171   45.480   4.9606   76.215   3.2914   66.757   3.7154 9.458672 4.963627 
1 1 1   10    8   65 o   49.169   3.4915   25.044   3.4195   22.349   4.8038   27.812   4.8687   46.403   5.1762   51.935   4.6872 -5.532463 6.983075 
1 1 1   10    8   66 o   28.513   5.5577   9.0673   3.2782   7.8875   4.4999   10.401   4.7854   26.626   7.8936   30.400   7.8258 -3.774748 11.11538 
1 1 1   10    8   67 o   21.540   5.7319   4.1088   3.4152   5.4699   4.7333   2.6306   4.9326   23.134   8.1751   19.947   8.0365 3.187393 11.46380 
1 1 1   10    8   68 o   28.294   5.9644   9.1634   3.6814   10.806   5.1145   7.3976   5.3031   30.694   8.1806   25.893   8.6817 4.800982 11.92874 
1 1 1   10    8   69 o   50.749   3.7954   26.941   3.8438   26.028   5.2335   28.011   5.6638   49.870   5.2472   51.628   5.4853 -1.758030 7.590871 
1 1 1   10    8   70 o   48.037   4.5643   24.774   4.3452   27.538   6.0316   21.791   6.2650   51.087   5.9032   44.987   6.9631 6.100014 9.128656 
1 1 1   10    8   71 o   46.863   5.3797   24.499   4.8356   19.291   6.7305   30.055   6.9521   40.851   8.5173   52.874   6.5742 -12.02224 10.75941 
1 1 1   10    8   72 o  104.002   3.1481  111.634   6.5362  107.267   8.9226  116.692   9.6020  101.869   4.3794  106.135   4.5235 -4.265778 6.296117 
1 1 1   10    8   73 o   56.631   4.4229   33.128   4.8964   28.715   6.1768   40.591   8.0323   51.924   5.9480   61.338   6.5475 -9.414410 8.845797 
1 1 1   10    8   74 o   92.769   3.2151   88.704   5.7801   86.359   7.2853   92.688   9.4956   91.545   3.9791   93.993   5.0512 -2.448723 6.430253 
1 1 1   10    8   75 o   32.273   10.065   13.546   7.1930   13.546   7.1930  ?   ?    32.273   10.065  ?   ?       ?      ? 
1 1 1   10    8   76 o   28.306   11.705   8.7458   10.782   8.7458   10.782  ?   ?    28.306   11.705  ?   ?       ?      ? 
1 1 1   10    8   77 o   47.782   14.705   38.310   15.421   38.310   15.421  ?   ?    47.782   14.705  ?   ?       ?      ? 
1 1 1   10    8   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10    9    0 o   32.464   7.3104   12.160   4.0552   18.336   7.1587   9.2422   4.9209   38.999   10.635   25.929   10.034 0.000000 0.000000 
1 1 1   10    9    1 o  156.190   1.5945  244.172   4.9808  244.674   7.0719  243.678   7.0163  156.349   2.2616  156.031   2.2484 0.3178558 3.189016 
1 1 1   10    9    2 o  139.210   1.5686  193.742   4.3646  187.027   6.0503  201.029   6.3024  136.698   2.2130  141.722   2.2235 -5.024261 3.137133 
1 1 1   10    9    3 o  132.579   1.5662  175.694   4.1499  182.038   6.0125  169.922   5.7350  134.861   2.2292  130.297   2.2007 4.563980 3.132478 
1 1 1   10    9    4 o   44.224   3.2490   19.641   2.8712   20.624   4.0684   18.666   4.0527   45.331   4.4875   43.117   4.6996 2.213367 6.497997 
1 1 1   10    9    5 o   83.683   1.8734   70.102   3.1350   68.785   4.3972   71.465   4.4709   82.883   2.6526   84.483   2.6461 -1.599220 3.746759 
1 1 1   10    9    6 o   41.583   3.4582   17.381   2.8727   17.062   4.1423   17.678   3.9872   41.209   5.0259   41.957   4.7515 -0.7477837 6.916435 
1 1 1   10    9    7 o   98.180   1.6938   96.474   3.3251   93.438   4.6663   99.606   4.7394   96.611   2.4150   99.750   2.3756 -3.139259 3.387623 
1 1 1   10    9    8 o   62.236   2.3851   38.815   2.9653   36.322   4.1580   41.395   4.2300   60.199   3.4536   64.273   3.2906 -4.073196 4.770254 
1 1 1   10    9    9 o  151.518   1.5758  229.563   4.7727  221.552   6.6265  238.198   6.8799  148.775   2.2270  154.262   2.2299 -5.487762 3.151560 
1 1 1   10    9   10 o  167.071   1.6040  279.125   5.3565  270.973   7.4242  287.976   7.7360  164.530   2.2562  169.611   2.2805 -5.081543 3.207960 
1 1 1   10    9   11 f   67.954   2.3286   46.279   3.1491   46.268   4.6919   46.288   4.2482   67.939   3.4530   67.969   3.1251 -0.2946472E-01 4.657188 
1 1 1   10    9   12 o  167.085   1.5999  279.428   5.3461  274.928   7.5167  284.035   7.6051  165.723   2.2679  168.447   2.2574 -2.723099 3.199862 
1 1 1   10    9   13 o   63.103   2.3108   39.902   2.9163   40.430   4.1499   39.386   4.0990   63.516   3.2668   62.690   3.2692 0.8257179 4.621675 
1 1 1   10    9   14 o  182.522   1.6560  333.389   6.0441  327.163   8.4479  339.918   8.6511  180.777   2.3366  184.267   2.3474 -3.489380 3.312099 
1 1 1   10    9   15 o  165.833   1.5951  275.305   5.2897  274.087   7.5387  276.487   7.4242  165.470   2.2780  166.196   2.2336 -0.7260895 3.190273 
1 1 1   10    9   16 o  115.041   1.5737  132.050   3.6139  121.498   4.9664  143.924   5.2685  110.171   2.2540  119.911   2.1969 -9.740265 3.147460 
1 1 1   10    9   17 o  134.711   1.5415  181.262   4.1489  171.997   5.7193  191.552   6.0277  131.086   2.1815  138.337   2.1786 -7.251389 3.083092 
1 1 1   10    9   18 o  145.487   1.5369  211.590   4.4689  202.697   6.1943  221.243   6.4537  142.303   2.1764  148.671   2.1705 -6.368317 3.073720 
1 1 1   10    9   19 o   89.884   1.9282   81.830   3.4006   75.714   5.2362   86.292   4.4721   86.930   3.0117   92.837   2.4086 -5.906113 3.856365 
1 1 1   10    9   20 o  152.681   1.6559  232.939   5.0244  229.471   6.7133  237.356   7.5758  151.401   2.2170  153.961   2.4603 -2.559906 3.311851 
1 1 1   10    9   21 o   79.720   1.9033   63.757   3.0265   58.261   4.2725   69.294   4.2878   76.261   2.8012   83.180   2.5774 -6.919403 3.806578 
1 1 1   10    9   22 o  122.648   1.5361  150.470   3.7648  141.905   5.2507  159.532   5.4008  119.058   2.2051  126.240   2.1391 -7.181984 3.072194 
1 1 1   10    9   23 o   74.347   2.0251   55.670   2.9933   49.360   4.2746   61.742   4.1930   70.182   3.0453   78.512   2.6703 -8.329407 4.050257 
1 1 1   10    9   24 o   66.155   2.2064   43.902   2.9158   41.548   4.1311   46.239   4.1161   64.382   3.2083   67.927   3.0298 -3.545624 4.412748 
1 1 1   10    9   25 o  100.856   1.6508  101.617   3.3187   90.504   4.5833  113.867   4.8119   95.068   2.4105  106.644   2.2560 -11.57614 3.301555 
1 1 1   10    9   26 o  126.833   1.5342  160.831   3.8879  151.275   5.3976  171.135   5.6049  122.921   2.1955  130.745   2.1434 -7.823593 3.068348 
1 1 1   10    9   27 o   72.325   2.0542   52.473   2.9655   48.505   4.1825   56.484   4.2051   69.567   3.0061   75.082   2.8004 -5.515060 4.108357 
1 1 1   10    9   28 o  117.423   1.6674  137.418   3.8771  133.619   5.1037  142.602   5.9618  115.523   2.2089  119.323   2.4982 -3.799904 3.334714 
1 1 1   10    9   29 o   50.432   2.8093   25.526   2.8277   27.802   4.0489   23.360   3.9507   52.631   3.8465   48.232   4.0955 4.398727 5.618618 
1 1 1   10    9   30 o  168.768   1.8102  285.122   6.1080  292.311   8.7765  278.370   8.5058  170.829   2.5688  166.708   2.5511 4.121643 3.620354 
1 1 1   10    9   31 o  171.850   1.7266  294.403   5.8632  287.188   7.6754  304.513   9.0855  169.352   2.2661  174.348   2.6056 -4.995514 3.453154 
1 1 1   10    9   32 o   68.102   2.8301   44.511   3.7547   33.373   4.8052   61.974   6.0168   57.635   4.1687   78.569   3.8290 -20.93432 5.660281 
1 1 1   10    9   33 o  239.573   2.2710  575.425   10.880  581.851   15.543  569.253   15.234  240.881   3.2263  238.265   3.1969 2.616150 4.541936 
1 1 1   10    9   34 o   49.836   3.2959   25.024   3.2783   24.189   4.7417   25.788   4.5374   49.028   4.8357   50.645   4.4796 -1.617249 6.591733 
1 1 1   10    9   35 o  151.419   1.6662  229.391   4.9963  227.869   6.6084  231.422   7.6338  150.850   2.1904  151.988   2.5113 -1.138748 3.332334 
1 1 1   10    9   36 f   90.020   2.0040   81.497   3.5914   72.600   5.0841   90.358   5.0738   85.088   2.9876   94.952   2.6718 -9.863777 4.007990 
1 1 1   10    9   37 o  125.430   1.7379  157.695   4.3580  161.444   6.1349  153.876   6.1918  126.940   2.4165  123.921   2.4983 3.018829 3.475726 
1 1 1   10    9   38 o  150.495   1.6363  226.987   4.8839  226.198   7.3943  227.598   6.5047  150.245   2.4608  150.745   2.1575 -0.5000000 3.272637 
1 1 1   10    9   39 o  127.594   1.5098  162.930   3.8512  158.541   5.3500  167.650   5.5484  125.813   2.1261  129.375   2.1443 -3.561928 3.019687 
1 1 1   10    9   40 o   76.181   1.8620   58.175   2.8368   57.403   3.9870   58.967   4.0372   75.669   2.6345   76.693   2.6321 -1.023628 3.724017 
1 1 1   10    9   41 o   53.901   2.4419   29.169   2.6303   30.875   3.7653   27.543   3.6758   55.443   3.3956   52.358   3.5103 3.085304 4.883876 
1 1 1   10    9   42 o  111.110   1.4920  123.672   3.3152  126.389   4.7052  120.994   4.6716  112.323   2.0945  109.896   2.1255 2.426659 2.984048 
1 1 1   10    9   43 o  192.251   1.8123  370.589   6.8976  371.209   10.536  370.124   9.1250  192.353   2.7386  192.149   2.3745 0.2033691 3.624647 
1 1 1   10    9   44 o   52.225   2.8285   27.238   2.9390   29.891   4.4423   25.173   3.9193   54.458   4.0786   49.991   3.9200 4.467323 5.656999 
1 1 1   10    9   45 o  117.298   1.4786  137.660   3.4654  146.230   5.0087  129.791   4.7997  120.796   2.0732  113.800   2.1088 6.996628 2.957243 
1 1 1   10    9   46 o   89.929   1.6264   80.924   2.9222   85.977   4.2374   76.341   4.0352   92.602   2.2880   87.256   2.3122 5.345734 3.252880 
1 1 1   10    9   47 o  124.105   1.4585  154.374   3.6201  154.865   5.1342  153.889   5.1050  124.301   2.0653  123.909   2.0600 0.3913727 2.916978 
1 1 1   10    9   48 o   39.652   3.1909   15.889   2.5270   17.123   3.6577   14.763   3.4952   41.129   4.4466   38.176   4.5778 2.952766 6.381892 
1 1 1   10    9   49 f  117.365   1.4931  138.125   3.5039  137.525   4.8953  138.755   5.0176  117.107   2.0901  117.623   2.1329 -0.5157013 2.986254 
1 1 1   10    9   50 f   62.112   2.1849   38.818   2.7081   35.457   3.7857   42.341   3.8756   59.346   3.1896   64.878   2.9869 -5.532413 4.369732 
1 1 1   10    9   51 o   50.292   2.6709   25.572   2.6838   24.222   3.7907   26.929   3.8002   48.947   3.8723   51.637   3.6797 -2.690659 5.341816 
1 1 1   10    9   52 o   54.059   2.5094   29.511   2.7103   31.386   3.8758   27.716   3.7915   55.750   3.4761   52.368   3.6201 3.381748 5.018747 
1 1 1   10    9   53 o   22.094   5.0602   4.8971   2.6519   2.9056   3.8424   6.7083   3.6645   19.197   7.2753   24.991   7.0350 -5.793770 10.12037 
1 1 1   10    9   54 o   72.495   1.9924   52.956   2.8881   52.898   4.1289   53.012   4.0412   72.450   2.8495   72.540   2.7855 -0.9014130E-01 3.984775 
1 1 1   10    9   55 o   27.790   4.9943   8.4373   2.7840   8.1750   4.0037   8.6830   3.8738   27.354   7.2141   28.226   6.9088 -0.8712521 9.988686 
1 1 1   10    9   56 o   88.227   1.8476   78.453   3.2591   76.373   4.6189   80.515   4.5993   87.052   2.6530   89.402   2.5723 -2.350159 3.695233 
1 1 1   10    9   57 o   69.232   2.3030   48.555   3.1856   49.569   4.4368   47.476   4.5768   70.001   3.1691   68.463   3.3425 1.538010 4.606030 
1 1 1   10    9   58 o   81.248   2.1070   66.717   3.4223   66.101   4.7608   67.375   4.9230   80.871   2.9435   81.625   3.0156 -0.7540894 4.214042 
1 1 1   10    9   59 o   65.879   2.5597   44.130   3.3719   43.029   4.7134   45.285   4.8256   65.036   3.6237   66.722   3.6162 -1.685417 5.119417 
1 1 1   10    9   60 o   35.564   4.7379   13.734   3.2454   12.931   4.5141   14.594   4.6691   34.432   6.7970   36.696   6.6025 -2.263485 9.475822 
1 1 1   10    9   61 o   22.341   5.6794   4.8814   3.2481   5.4871   4.5076   4.2272   4.6845   23.096   7.9956   21.587   8.0681 1.509514 11.35888 
1 1 1   10    9   62 f   16.277   5.0995  -0.8886   3.2985  -0.3440   4.6191  -1.4553   4.7119   16.649   7.2890   15.904   7.1336 0.7447348 10.19892 
1 1 1   10    9   63 o   15.058   4.8924  -2.8703   3.3740  -1.8870   4.7504  -3.8715   4.7930   15.683   7.0921   14.432   6.7412 1.251586 9.784728 
1 1 1   10    9   64 o   17.732   5.3693   0.2291   3.4286  -1.2556   4.7063   1.9082   5.0050   16.086   7.1744   19.377   7.9902 -3.291195 10.73850 
1 1 1   10    9   65 o   15.847   5.0562  -1.8900   3.4286  -1.0725   4.8751  -2.6902   4.8230   16.477   7.3265   15.218   6.9702 1.258473 10.11241 
1 1 1   10    9   66 o   47.093   3.7644   23.276   3.5173   26.581   4.9832   19.995   4.9652   50.585   4.9256   43.600   5.6940 6.984657 7.528793 
1 1 1   10    9   67 o   21.093   5.9118   3.3619   3.7692   4.8651   5.1689   1.6549   5.5082   22.569   8.4671   19.617   8.2527 2.952599 11.82367 
1 1 1   10    9   68 o   54.118   4.0573   31.309   4.3084   35.762   5.8846   26.164   6.3251   58.650   5.0168   49.586   6.3779 9.063904 8.114548 
1 1 1   10    9   69 f   27.798   6.1849   8.8903   4.2559   12.991   5.5445   3.0086   6.6401   33.493   8.3070   22.103   9.1655 11.39000 12.36980 
1 1 1   10    9   70 o   60.841   3.6160   38.364   4.3320   36.824   5.6082   40.641   6.8210   59.543   4.7094   62.139   5.4884 -2.596603 7.231956 
1 1 1   10    9   71 o   30.388   7.6388   10.086   4.9106   9.6159   5.4084   12.292   11.718   28.688   8.6843   32.088   12.569 -3.400499 15.27768 
1 1 1   10    9   72 o   21.720   6.2507   2.2244   4.9700   7.2567   5.4637 -21.9074   11.965   25.545   8.8067   17.896   8.8729 7.649025 12.50139 
1 1 1   10    9   73 o   43.142   8.6419   22.417   7.1934   22.417   7.1934  ?   ?    43.142   8.6419  ?   ?       ?      ? 
1 1 1   10    9   74 o   21.487   9.7885  -1.2165   9.3251  -1.2165   9.3251  ?   ?    21.487   9.7885  ?   ?       ?      ? 
1 1 1   10    9   75 o   24.090   11.002   0.6240   11.918   0.6240   11.918  ?   ?    24.090   11.002  ?   ?       ?      ? 
1 1 1   10    9   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   10    0 o   33.056   6.7226   11.721   3.9382   21.870   7.0172   7.0549   4.7582   44.203   8.9563   21.908   10.028 0.000000 0.000000 
1 1 1   10   10    1 o  106.972   1.6104  114.531   3.4451  116.526   4.9055  112.589   4.8395  107.892   2.2734  106.053   2.2816 1.838692 3.220874 
1 1 1   10   10    2 o  138.166   1.5345  191.079   4.2404  190.535   6.0078  191.620   5.9858  137.969   2.1772  138.363   2.1631 -0.3930969 3.069078 
1 1 1   10   10    3 o   75.296   2.1943   56.802   3.3043   55.901   4.6590   57.715   4.6870   74.694   3.1187   75.898   3.0877 -1.204117 4.388651 
1 1 1   10   10    4 o  225.623   1.8863  509.782   8.5116  509.856   12.053  509.708   12.021  225.639   2.6709  225.607   2.6642 0.3196716E-01 3.772512 
1 1 1   10   10    5 o  194.149   1.8623  379.067   7.1838  361.537   10.644  393.733   9.7355  189.991   2.8012  198.306   2.4547 -8.315445 3.724505 
1 1 1   10   10    6 o  136.921   1.6371  187.955   4.4579  184.950   6.6373  190.425   6.0172  135.914   2.4417  137.928   2.1813 -2.013901 3.274144 
1 1 1   10   10    7 o  116.690   1.6668  136.262   3.8627  135.821   5.1621  136.824   5.8226  116.483   2.2158  116.897   2.4905 -0.4135895 3.333520 
1 1 1   10   10    8 o  177.566   1.6390  315.557   5.8197  308.188   8.1554  323.204   8.3074  175.454   2.3241  179.678   2.3117 -4.224487 3.278027 
1 1 1   10   10    9 o  135.385   1.6730  181.806   4.4535  174.698   5.7416  192.543   7.0562  132.107   2.1731  138.664   2.5443 -6.557358 3.346040 
1 1 1   10   10   10 o  232.336   1.9360  540.625   8.9954  535.232   12.642  546.156   12.803  231.163   2.7344  233.509   2.7414 -2.346207 3.871933 
1 1 1   10   10   11 o  189.810   1.8437  362.622   6.9598  339.084   10.186  383.234   9.5317  183.985   2.7682  195.635   2.4361 -11.64905 3.687448 
1 1 1   10   10   12 f  233.484   1.9394  545.183   9.0469  527.326   12.451  565.154   13.168  229.445   2.7133  237.523   2.7718 -8.078415 3.878800 
1 1 1   10   10   13 o  208.015   1.9346  430.927   7.9239  419.656   10.276  447.460   12.446  204.708   2.5099  211.323   2.9447 -6.615433 3.869203 
1 1 1   10   10   14 o  122.092   1.6539  148.993   3.9896  150.904   6.1572  147.611   5.2380  122.754   2.5079  121.430   2.1568 1.323982 3.307794 
1 1 1   10   10   15 o   74.652   2.0139   55.825   3.0040   56.007   4.3470   55.658   4.1559   74.766   2.9071   74.538   2.7878 0.2279510 4.027767 
1 1 1   10   10   16 o  162.669   1.5830  264.911   5.1495  260.024   7.2622  269.854   7.3030  161.159   2.2531  164.179   2.2241 -3.020599 3.165937 
1 1 1   10   10   17 o  141.673   1.5419  200.947   4.3685  198.263   6.1843  203.621   6.1716  140.727   2.1973  142.619   2.1637 -1.891373 3.083735 
1 1 1   10   10   18 o   35.097   4.4654   13.121   2.9669   10.391   4.5582   15.128   3.9081   31.415   7.3734   38.779   5.0389 -7.363668 8.930725 
1 1 1   10   10   19 o   72.174   2.0924   52.142   3.0184   53.879   4.3630   50.548   4.1802   73.325   2.9751   71.023   2.9429 2.301735 4.184707 
1 1 1   10   10   20 o   88.609   2.0930   78.334   3.6802   65.554   5.0339   93.008   5.3940   80.869   3.1124   96.348   2.7992 -15.47861 4.185997 
1 1 1   10   10   21 o  179.579   1.6502  322.584   5.9236  311.656   8.2193  334.395   8.5447  176.418   2.3295  182.740   2.3379 -6.321640 3.300383 
1 1 1   10   10   22 o  130.094   1.8631  169.592   4.6466  169.732   5.7987  169.342   7.7670  130.201   2.2268  129.987   2.9876 0.2137146 3.726218 
1 1 1   10   10   23 o  151.037   1.5566  228.302   4.7004  219.492   6.5808  237.477   6.7160  148.062   2.2223  154.012   2.1803 -5.950134 3.113294 
1 1 1   10   10   24 o   33.644   4.3280   11.615   2.8333   13.792   4.1060   9.6370   3.9147   36.996   5.5493   30.291   6.6431 6.704313 8.655972 
1 1 1   10   10   25 o   38.612   3.7086   14.999   2.8548   16.690   4.1108   13.424   3.9676   40.721   5.0475   36.502   5.4348 4.219391 7.417134 
1 1 1   10   10   26 o   96.347   1.7170   93.137   3.3027   88.057   4.7179   98.019   4.6249   93.761   2.5159   98.934   2.3373 -5.172775 3.434095 
1 1 1   10   10   27 o  136.200   1.5464  185.709   4.2105  177.934   5.9105  193.721   5.9995  133.304   2.2169  139.097   2.1566 -5.792892 3.092831 
1 1 1   10   10   28 o  145.563   1.6608  211.539   4.7978  207.088   6.3697  217.375   7.2943  143.811   2.2146  147.316   2.4757 -3.504501 3.321697 
1 1 1   10   10   29 o   69.969   2.1405   48.956   2.9910   52.702   4.3441   45.580   4.1243   72.509   2.9956   67.429   3.0582 5.080132 4.280916 
1 1 1   10   10   30 o   57.468   2.5099   33.169   2.8813   32.476   4.1519   33.812   4.0018   56.884   3.6494   58.053   3.4467 -1.169388 5.019755 
1 1 1   10   10   31 o  124.419   1.5562  155.034   3.8720  151.891   5.4732  158.183   5.4784  123.155   2.2221  125.683   2.1794 -2.528603 3.112488 
1 1 1   10   10   32 o   41.738   3.4306   17.552   2.8632   17.217   4.0579   17.885   4.0404   41.337   4.9083   42.139   4.7941 -0.8018799 6.861140 
1 1 1   10   10   33 o  170.102   1.7398  289.741   5.8674  288.566   7.7933  291.279   8.9148  169.726   2.2959  170.478   2.6146 -0.7524414 3.479556 
1 1 1   10   10   34 o   74.886   2.0150   56.386   3.0030   49.752   4.2327   63.108   4.2611   70.428   3.0050   79.344   2.6852 -8.916313 4.029942 
1 1 1   10   10   35 o   76.489   1.9920   58.610   3.0366   52.104   4.2166   65.619   4.3767   72.076   2.9251   80.902   2.7049 -8.826485 3.984063 
1 1 1   10   10   36 o   23.434   5.2288   5.4988   2.7549   6.3917   3.9373   4.6425   3.8559   24.861   7.3864   22.007   7.4029 2.854622 10.45765 
1 1 1   10   10   37 o   59.702   2.4208   35.806   2.8888   37.428   4.1023   34.210   4.0688   61.049   3.3598   58.356   3.4862 2.693024 4.841683 
1 1 1   10   10   38 o   52.011   2.6688   27.230   2.7733   26.434   3.9741   27.986   3.8720   51.262   3.8763   52.761   3.6693 -1.499615 5.337588 
1 1 1   10   10   39 o  100.701   1.6417  101.590   3.3041   96.483   4.6226  106.925   4.7246   98.111   2.3558  103.290   2.2871 -5.179436 3.283339 
1 1 1   10   10   40 o   59.309   2.3586   35.373   2.7959   36.720   3.9438   34.013   3.9642   60.451   3.2620   58.168   3.4075 2.283554 4.717180 
1 1 1   10   10   41 o   28.616   4.6927   8.6915   2.6371   9.2343   3.7446   8.1574   3.7143   29.521   6.5168   27.711   6.7539 1.810116 9.385336 
1 1 1   10   10   42 o   52.795   2.5301   28.025   2.6687   29.903   3.8332   26.259   3.7177   54.515   3.5157   51.074   3.6395 3.440861 5.060290 
1 1 1   10   10   43 o   66.532   2.0655   44.497   2.7451   42.006   3.8862   46.978   3.8780   64.664   3.0049   68.401   2.8347 -3.736961 4.131025 
1 1 1   10   10   44 o  104.438   1.5335  109.365   3.2019  105.362   4.5110  113.430   4.5456  102.508   2.2003  106.368   2.1367 -3.860390 3.067094 
1 1 1   10   10   45 o   63.477   2.1166   40.515   2.6857   38.779   3.7734   42.298   3.8234   62.094   3.0385   64.861   2.9474 -2.767441 4.233123 
1 1 1   10   10   46 f  119.303   1.4879  142.713   3.5499  144.372   5.0640  141.110   4.9777  119.984   2.1103  118.623   2.0981 1.361183 2.975802 
1 1 1   10   10   47 o   68.698   1.9768   47.411   2.7142   49.949   3.8856   44.993   3.7930   70.497   2.7559   66.899   2.8348 3.598557 3.953615 
1 1 1   10   10   48 o   40.302   3.2163   16.506   2.5889   16.019   3.7234   16.961   3.6022   39.708   4.6885   40.896   4.4041 -1.188770 6.432605 
1 1 1   10   10   49 o   20.933   4.9878   4.2961   2.4955   3.4319   3.5969   5.0981   3.4650   19.666   7.1087   22.199   6.9984 -2.532854 9.975505 
1 1 1   10   10   50 o  101.665   1.5802  103.598   3.2095  108.430   4.6732   99.285   4.4155  103.902   2.2489   99.429   2.2204 4.472633 3.160342 
1 1 1   10   10   51 o   58.682   2.3480   34.802   2.7547   35.328   3.8616   34.257   3.9307   59.143   3.2646   58.220   3.3757 0.9235344 4.696064 
1 1 1   10   10   52 o   55.307   2.5408   31.023   2.8046   33.447   3.9802   28.631   3.9526   57.482   3.4622   53.133   3.7196 4.348988 5.081504 
1 1 1   10   10   53 o   42.750   3.3002   18.722   2.8200   19.218   3.9599   18.211   4.0169   43.346   4.5678   42.154   4.7646 1.192230 6.600438 
1 1 1   10   10   54 o   45.713   3.1485   21.362   2.8777   21.174   4.0148   21.561   4.1269   45.515   4.4104   45.911   4.4945 -0.3954468 6.297007 
1 1 1   10   10   55 o   62.083   2.4685   39.154   3.0603   41.363   4.3074   36.904   4.3486   63.883   3.3714   60.284   3.6068 3.599369 4.937096 
1 1 1   10   10   56 f   71.126   2.2964   51.361   3.2603   54.649   4.5904   48.014   4.6314   73.463   3.1243   68.790   3.3663 4.672424 4.592744 
1 1 1   10   10   57 o   87.382   2.0070   77.192   3.5059   78.814   4.9201   75.520   4.9971   88.331   2.7851   86.432   2.8907 1.898621 4.014086 
1 1 1   10   10   58 o   15.824   4.9966  -1.3334   3.2363  -1.1032   4.5497  -1.5692   4.6044   15.959   7.0887   15.688   7.0438 0.2710238 9.993197 
1 1 1   10   10   59 o   22.706   5.7440   5.0842   3.3350   6.1630   4.6960   3.9865   4.7369   24.110   8.1697   21.303   8.0765 2.806898 11.48803 
1 1 1   10   10   60 o   29.781   5.6068   10.044   3.4010   10.488   4.7568   9.5788   4.8644   30.482   7.7762   29.080   8.0793 1.401562 11.21359 
1 1 1   10   10   61 o   35.655   4.9371   13.957   3.3940   14.156   4.7549   13.751   4.8460   35.973   6.8554   35.337   7.1066 0.6352463 9.874269 
1 1 1   10   10   62 o   75.755   2.4070   58.377   3.6446   60.358   5.1368   56.368   5.1719   77.076   3.3323   74.434   3.4742 2.641823 4.813957 
1 1 1   10   10   63 o   64.018   2.9075   41.965   3.7191   40.259   5.1249   43.862   5.4054   62.655   4.0898   65.381   4.1338 -2.726086 5.815054 
1 1 1   10   10   64 o   79.483   2.4873   64.646   3.9354   66.820   5.3713   62.127   5.7826   81.018   3.3149   77.948   3.7092 3.069817 4.974616 
1 1 1   10   10   65 o   62.338   3.0620   39.853   3.7616   38.765   4.8904   41.430   5.8863   61.450   3.9792   63.226   4.6550 -1.775562 6.123975 
1 1 1   10   10   66 o   34.454   5.4397   13.810   3.7430   17.122   4.9699   9.4684   5.6898   40.179   6.1847   28.729   8.9503 11.44989 10.87930 
1 1 1   10   10   67 o   77.517   3.1611   59.359   4.2192   56.765   4.8180   67.893   8.7389   74.672   3.2261   80.363   5.4372 -5.691002 6.322240 
1 1 1   10   10   68 o   31.501   6.7659   11.633   4.2384   11.740   4.8174   11.266   8.9164   32.105   7.6091   30.896   11.190 1.208870 13.53186 
1 1 1   10   10   69 o   24.515   6.5805   6.2078   4.3194   7.8083   4.8248  -0.2532   9.6941   26.156   8.2599   22.873   10.246 3.282875 13.16109 
1 1 1   10   10   70 o   47.596   7.4130   23.974   5.1235   22.369   5.5192   33.979   13.780   45.780   6.0280   49.413   13.545 -3.633110 14.82600 
1 1 1   10   10   71 o   34.841   8.1008   15.590   5.5752   15.101   6.0769   18.191   14.013   35.158   8.6824   34.523   13.679 0.6353111 16.20158 
1 1 1   10   10   72 o   23.490   10.340   2.3545   9.3981   2.3545   9.3981  ?   ?    23.490   10.340  ?   ?       ?      ? 
1 1 1   10   10   73 o   37.883   11.296   19.861   9.1971   19.861   9.1971  ?   ?    37.883   11.296  ?   ?       ?      ? 
1 1 1   10   10   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   11    0 o   18.452   7.0541   3.6395   3.7232   8.3520   6.1232   0.8751   4.6898   23.644   11.331   13.260   8.4047 0.000000 0.000000 
1 1 1   10   11    1 o   47.971   2.8431   23.133   2.7212   21.295   3.8466   24.976   3.8503   46.052   4.1763   49.889   3.8588 -3.836304 5.686125 
1 1 1   10   11    2 o  106.161   1.5561  112.828   3.3039  111.588   4.6642  114.077   4.6807  105.575   2.2089  106.747   2.1924 -1.171982 3.112241 
1 1 1   10   11    3 o   56.218   2.5073   31.870   2.7718   39.460   3.9887   24.781   3.8546   62.743   3.1786   49.693   3.8784 13.05043 5.014540 
1 1 1   10   11    4 o  100.421   1.6169  100.958   3.2468   98.004   4.5670  103.977   4.6167   98.935   2.3081  101.908   2.2651 -2.972786 3.233881 
1 1 1   10   11    5 o   48.649   2.8898   23.772   2.8042   26.080   4.0043   21.550   3.9283   50.975   3.9277   46.323   4.2401 4.652039 5.779674 
1 1 1   10   11    6 o   66.502   2.1814   44.307   2.9008   45.529   4.1493   43.138   4.0569   67.399   3.0781   65.604   3.0919 1.794701 4.362898 
1 1 1   10   11    7 o  132.925   1.6451  176.586   4.3332  174.497   5.7357  179.363   6.6139  132.022   2.1723  133.828   2.4710 -1.805893 3.290107 
1 1 1   10   11    8 o  184.507   1.6597  340.640   6.1220  332.131   8.5138  349.750   8.8092  182.123   2.3374  186.890   2.3568 -4.766266 3.319320 
1 1 1   10   11    9 o  188.656   1.6835  355.865   6.3444  366.999   9.2492  345.971   8.7189  191.435   2.4158  185.877   2.3453 5.557449 3.366976 
1 1 1   10   11   10 o  246.250   2.0204  607.478   9.9488  614.625   14.239  600.661   13.907  247.662   2.8746  244.839   2.8400 2.823593 4.040884 
1 1 1   10   11   11 o  165.516   1.6955  275.471   5.5799  262.308   8.2324  286.658   7.5892  161.829   2.5435  169.204   2.2426 -7.374939 3.391011 
1 1 1   10   11   12 o  166.038   1.5831  275.863   5.2556  268.148   7.3295  284.027   7.5402  163.650   2.2394  168.426   2.2384 -4.776031 3.166286 
1 1 1   10   11   13 o   89.407   1.8663   79.809   3.3270   76.905   4.5006   83.308   4.9401   87.624   2.5681   91.190   2.7087 -3.566315 3.732610 
1 1 1   10   11   14 o  188.815   1.6764  356.961   6.3302  351.210   8.8968  362.858   9.0089  187.275   2.3753  190.356   2.3663 -3.081345 3.352866 
1 1 1   10   11   15 o   47.453   3.5592   23.005   3.2918   17.038   4.6365   29.070   4.6744   41.116   5.6384   53.791   4.3450 -12.67551 7.118324 
1 1 1   10   11   16 o   26.523   5.1254   7.3799   2.8043   6.6042   4.0929   8.0662   3.8500   25.351   7.5307   27.696   6.9546 -2.344301 10.25074 
1 1 1   10   11   17 f   69.867   2.1347   48.935   2.9788   48.739   4.3229   49.112   4.1105   69.729   3.0998   70.004   2.9359 -0.2744293 4.269464 
1 1 1   10   11   18 o  138.720   1.5440  192.648   4.2823  186.108   6.0210  199.341   6.0917  136.336   2.2081  141.104   2.1586 -4.767746 3.087939 
1 1 1   10   11   19 o   92.443   1.9699   86.807   3.5411   80.242   5.5955   91.193   4.5733   89.463   3.1273   95.423   2.3963 -5.959892 3.939853 
1 1 1   10   11   20 o   65.676   2.3154   43.451   3.0267   39.273   4.3334   47.431   4.2294   62.568   3.4629   68.783   3.0744 -6.214851 4.630757 
1 1 1   10   11   21 o  144.718   1.5575  209.773   4.5066  205.210   6.4048  214.248   6.3423  143.155   2.2370  146.280   2.1679 -3.124527 3.115095 
1 1 1   10   11   22 o   92.710   1.7832   86.282   3.2954   78.151   4.6583   94.428   4.6625   88.321   2.6371   97.099   2.4009 -8.778313 3.566366 
1 1 1   10   11   23 o  107.625   1.6467  116.098   3.5416  111.999   5.0479  120.072   4.9702  105.749   2.3868  109.502   2.2695 -3.753197 3.293493 
1 1 1   10   11   24 o  148.405   1.6863  220.756   4.9784  222.293   6.7151  218.881   7.4184  148.991   2.2535  147.818   2.5093 1.172684 3.372682 
1 1 1   10   11   25 o   68.463   2.2390   47.059   3.0623   45.052   4.3648   49.004   4.2974   67.018   3.2565   69.908   3.0737 -2.889717 4.477944 
1 1 1   10   11   26 o   89.877   1.9292   81.044   3.4578   82.089   4.7309   79.846   5.0664   90.508   2.6135   89.246   2.8384 1.261986 3.858367 
1 1 1   10   11   27 o   63.417   2.3913   40.618   3.0094   35.126   4.2850   45.962   4.2275   59.143   3.6226   67.690   3.1227 -8.546425 4.782692 
1 1 1   10   11   28 o   86.478   1.8621   74.960   3.2162   74.850   4.6691   75.060   4.4367   86.412   2.7017   86.544   2.5633 -0.1317825 3.724168 
1 1 1   10   11   29 o  107.761   1.6628  116.310   3.5826  112.288   5.0254  120.467   5.1088  105.865   2.3735  109.657   2.3294 -3.791809 3.325626 
1 1 1   10   11   30 o   66.021   2.2695   43.766   2.9947   41.995   4.2397   45.528   4.2304   64.683   3.2773   67.359   3.1402 -2.676247 4.538923 
1 1 1   10   11   31 o   91.725   1.9037   84.699   3.4673   87.618   4.6811   81.150   5.1610   93.499   2.5033   89.950   2.8688 3.549187 3.807434 
1 1 1   10   11   32 o   55.603   2.6256   31.073   2.9182   31.129   4.1992   31.021   4.0583   55.646   3.7731   55.559   3.6522 0.8684158E-01 5.251234 
1 1 1   10   11   33 o   87.873   1.9375   77.235   3.3934   75.097   4.5868   79.821   5.0437   86.541   2.6501   89.205   2.8270 -2.663834 3.874927 
1 1 1   10   11   34 o   31.704   4.5618   10.724   2.8350   6.9468   4.0593   14.320   3.9611   25.778   7.4525   37.631   5.2631 -11.85265 9.123635 
1 1 1   10   11   35 o   52.352   2.7498   27.604   2.8754   25.922   4.0580   29.301   4.0749   50.739   3.9989   53.965   3.7755 -3.225697 5.499560 
1 1 1   10   11   36 f   70.660   2.1309   50.138   3.0113   49.795   4.2641   50.479   4.2531   70.417   3.0277   70.902   2.9993 -0.4850235 4.261788 
1 1 1   10   11   37 o  160.350   1.8073  257.944   5.7957  258.271   8.1469  257.610   8.2467  160.456   2.5387  160.244   2.5732 0.2123108 3.614693 
1 1 1   10   11   38 f   78.898   1.9052   62.557   2.9990   57.376   4.2310   67.789   4.2514   75.599   2.7983   82.197   2.5861 -6.598244 3.810328 
1 1 1   10   11   39 o  146.850   1.7539  216.341   5.1500  217.353   7.2170  215.291   7.3512  147.205   2.4513  146.495   2.5090 0.7102509 3.507739 
1 1 1   10   11   40 o  120.515   1.5788  145.516   3.8033  138.934   5.3035  152.486   5.4572  117.708   2.2528  123.322   2.2126 -5.613319 3.157629 
1 1 1   10   11   41 f   86.211   1.7944   74.566   3.0924   71.452   4.3177   77.845   4.4312   84.361   2.5591   88.060   2.5160 -3.699104 3.588752 
1 1 1   10   11   42 o   24.546   4.3824   5.9083   2.6486   0.0859   3.8395   11.195   3.6585   15.954   6.8080   33.137   5.5202 -17.18347 8.764772 
1 1 1   10   11   43 o   36.252   3.6929   13.445   2.6623   12.182   3.8366   14.618   3.6975   34.560   5.5506   37.944   4.8723 -3.383617 7.385736 
1 1 1   10   11   44 o   65.855   2.1482   43.816   2.8167   39.542   4.0176   47.949   3.9501   62.660   3.2058   69.050   2.8603 -6.390247 4.296359 
1 1 1   10   11   45 o   79.327   1.8543   63.150   2.9389   67.233   4.2485   59.402   4.0697   81.786   2.5973   76.868   2.6472 4.917915 3.708627 
1 1 1   10   11   46 o   23.762   5.0873   5.9200   2.6332   6.7919   3.8045   5.1182   3.6483   25.185   7.1935   22.339   7.1957 2.846132 10.17466 
1 1 1   10   11   47 o   17.957   4.9613   2.1018   2.6159   0.9552   3.8132   3.1212   3.5953   16.745   6.9448   19.168   7.0872 -2.422693 9.922627 
1 1 1   10   11   48 o   55.587   2.4768   31.284   2.7502   30.730   3.9677   31.796   3.8154   55.095   3.6008   56.079   3.4018 -0.9843903 4.953581 
1 1 1   10   11   49 o   16.751   4.6840   0.4932   2.6478  -3.5333   3.8357   4.1586   3.6596   12.795   5.9922   20.706   7.2008 -7.911490 9.367986 
1 1 1   10   11   50 o   78.196   1.9154   61.646   2.9942   64.081   4.2494   59.246   4.2195   79.740   2.6645   76.652   2.7524 3.087692 3.830824 
1 1 1   10   11   51 o   48.809   2.9407   24.301   2.8682   23.101   4.0483   25.511   4.0642   47.577   4.2545   50.041   4.0609 -2.464516 5.881488 
1 1 1   10   11   52 o  102.513   1.7041  105.715   3.4921  110.201   5.0231  101.518   4.8582  104.619   2.4007  100.407   2.4192 4.211403 3.408231 
1 1 1   10   11   53 o   20.591   5.3271   3.8940   2.8696   4.2248   4.0223   3.5510   4.0952   21.016   7.5251   20.167   7.5423 0.8489304 10.65426 
1 1 1   10   11   54 o   26.048   5.3156   7.4863   2.9350   8.3119   4.1283   6.6426   4.1736   27.385   7.3729   24.711   7.6590 2.674250 10.63111 
1 1 1   10   11   55 o   12.969   4.3292  -5.0338   2.9920  -1.9301   4.2790  -8.0029   4.1852   14.798   6.7094   11.140   5.4728 3.658072 8.658402 
1 1 1   10   11   56 o   17.487   5.0514  -0.2366   3.1555   4.5751   4.5118  -4.8440   4.4150   21.854   7.9555   13.121   6.2271 8.733681 10.10277 
1 1 1   10   11   57 o   85.266   2.1249   73.709   3.6144   80.623   5.1590   67.043   5.0654   89.238   2.8906   81.295   3.1154 7.942429 4.249894 
1 1 1   10   11   58 o   59.375   3.0514   36.195   3.6119   36.369   4.9238   35.993   5.3147   59.593   4.1312   59.157   4.4920 0.4355469 6.102826 
1 1 1   10   11   59 o   33.934   5.4139   12.871   3.5800   12.767   4.8604   12.995   5.2931   33.886   7.3770   33.981   7.9261 -0.9495544E-01 10.82788 
1 1 1   10   11   60 o   32.647   5.5853   12.244   3.5933   13.311   4.7134   10.763   5.5524   34.691   7.0386   30.603   8.6740 4.088432 11.17057 
1 1 1   10   11   61 o   60.287   3.0911   37.244   3.7143   35.235   5.0063   39.704   5.5397   58.526   4.2770   62.049   4.4639 -3.523178 6.182160 
1 1 1   10   11   62 o   51.989   3.5409   28.546   3.5844   30.039   4.6540   26.369   5.6197   53.957   4.3126   50.021   5.6173 3.936489 7.081868 
1 1 1   10   11   63 o   21.930   6.1250   3.9655   3.8876   5.3933   4.5189  -0.1005   7.6255   22.827   7.9956   21.034   9.2808 1.792610 12.24998 
1 1 1   10   11   64 o   69.890   3.5879   53.312   4.1811   55.610   4.8168   46.290   8.4207   73.928   3.2578   65.852   6.3936 8.075623 7.175765 
1 1 1   10   11   65 o   48.075   4.9716   23.337   4.1880   21.542   4.8032   29.032   8.5536   45.316   5.2996   50.834   8.4133 -5.517700 9.943265 
1 1 1   10   11   66 o   79.780   3.3138   65.076   4.4385   64.177   5.0471   68.141   9.3241   79.398   3.1783   80.162   5.8158 -0.7645721 6.627593 
1 1 1   10   11   67 o   52.947   4.9177   27.993   4.3762   25.976   4.9263   35.541   9.5303   49.866   4.9395   56.027   8.5051 -6.160416 9.835417 
1 1 1   10   11   68 o   61.607   4.7707   38.799   5.0574   36.411   5.7662   46.760   10.528   58.964   4.8896   64.251   8.1932 -5.286877 9.541352 
1 1 1   10   11   69 o   31.719   8.1758   13.924   6.6272   15.127   7.6010   10.110   13.533   33.901   10.302   29.538   12.698 4.363123 16.35164 
1 1 1   10   11   70 o   60.801   7.1020   42.886   6.8200   40.797   7.6669   50.801   14.927   61.160   6.2679   60.443   12.746 0.7175560 14.20395 
1 1 1   10   11   71 o   40.121   11.288   22.299   9.4372   22.299   9.4372  ?   ?    40.121   11.288  ?   ?       ?      ? 
1 1 1   10   11   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   12    0 o  196.161   2.4048  385.861   9.4240  380.035   13.469  391.448   13.190  194.701   3.4614  197.622   3.3393 0.000000 0.000000 
1 1 1   10   12    1 o   92.883   1.8440   86.338   3.3013   86.752   5.4583   86.099   4.1454   93.036   2.9334   92.729   2.2352 0.3067017 3.687993 
1 1 1   10   12    2 o   63.629   2.0370   40.576   2.5918   40.449   3.6957   40.700   3.6356   63.529   2.9087   63.729   2.8524 -0.1998520 4.073934 
1 1 1   10   12    3 o   73.672   1.8445   54.367   2.7125   49.951   3.7946   58.982   3.8789   70.609   2.6870   76.735   2.5275 -6.126122 3.688939 
1 1 1   10   12    4 o   62.888   2.1766   39.442   2.7261   37.549   3.6588   41.805   4.0871   61.205   2.9890   64.572   3.1647 -3.366795 4.353126 
1 1 1   10   12    5 o  104.901   1.5131  110.147   3.1738  111.393   4.5496  108.965   4.4296  105.478   2.1566  104.324   2.1230 1.153824 3.026263 
1 1 1   10   12    6 o   70.662   1.9034   49.935   2.6872   52.093   3.9111   48.005   3.6984   72.105   2.7121   69.220   2.6715 2.885094 3.806859 
1 1 1   10   12    7 o   41.842   2.9797   17.576   2.4920   17.989   3.6024   17.197   3.4510   42.311   4.2570   41.373   4.1706 0.9377403 5.959499 
1 1 1   10   12    8 o   61.738   2.1139   38.196   2.6092   39.695   3.7217   36.747   3.6591   62.930   2.9570   60.545   3.0218 2.384781 4.227876 
1 1 1   10   12    9 o   44.399   2.8841   19.799   2.5601   20.541   3.6430   19.075   3.5985   45.224   4.0278   43.575   4.1291 1.648502 5.768199 
1 1 1   10   12   10 o  116.150   1.4798  135.021   3.4364  136.706   4.9366  133.436   4.7864  116.852   2.1124  115.448   2.0730 1.403419 2.959611 
1 1 1   10   12   11 f  149.953   1.6169  225.816   4.8038  220.257   7.2615  230.142   6.4058  148.292   2.4484  151.614   2.1125 -3.322067 3.233785 
1 1 1   10   12   12 o  159.019   1.5288  253.140   4.8614  247.618   6.8277  258.817   6.9235  157.260   2.1708  160.779   2.1531 -3.518448 3.057507 
1 1 1   10   12   13 o  124.512   1.5897  154.781   3.9298  151.582   5.2257  158.945   5.9620  123.045   2.1235  125.979   2.3663 -2.934395 3.179376 
1 1 1   10   12   14 o  163.011   1.5523  266.059   5.0594  266.640   7.2459  265.506   7.0677  163.183   2.2202  162.840   2.1701 0.3425140 3.104620 
1 1 1   10   12   15 o  106.631   1.5769  113.964   3.3594  108.738   4.7729  119.094   4.7292  104.203   2.2902  109.060   2.1682 -4.857162 3.153725 
1 1 1   10   12   16 o  120.482   1.5383  145.466   3.7039  140.030   5.2685  150.777   5.2082  118.251   2.2277  122.713   2.1221 -4.461945 3.076654 
1 1 1   10   12   17 o  215.998   1.8314  467.469   7.9114  463.410   11.175  471.548   11.202  215.057   2.5981  216.940   2.5818 -1.882904 3.662776 
1 1 1   10   12   18 o  117.455   1.8199  138.435   4.2684  130.615   6.0722  146.074   6.0012  114.164   2.6594  120.747   2.4850 -6.583374 3.639772 
1 1 1   10   12   19 o   82.786   1.9000   68.809   3.1404   64.986   4.4809   72.500   4.4025   80.516   2.7826   85.057   2.5880 -4.541359 3.800069 
1 1 1   10   12   20 o  101.838   2.0167  104.112   4.0999  101.534   5.9373  106.462   5.6683  100.622   2.9503  103.054   2.7501 -2.432274 4.033323 
1 1 1   10   12   21 o   74.011   2.4940   54.738   3.6820   58.791   5.4515   51.338   4.9929   76.515   3.5624   71.506   3.4913 5.008675 4.987920 
1 1 1   10   12   22 o   65.967   2.3108   43.527   3.0434   47.101   4.4454   40.374   4.1752   68.509   3.2444   63.425   3.2915 5.083603 4.621674 
1 1 1   10   12   23 o   93.717   1.7832   87.908   3.3392   90.574   4.8493   85.504   4.6049   95.064   2.5506   92.369   2.4926 2.694695 3.566324 
1 1 1   10   12   24 o  116.900   1.7491  137.452   4.0683  142.818   5.5471  131.206   5.9847  119.393   2.3231  114.407   2.6155 4.985596 3.498237 
1 1 1   10   12   25 o   47.774   3.1645   22.909   3.0159   25.349   4.3980   20.743   4.1436   50.174   4.3828   45.374   4.5661 4.799969 6.329096 
1 1 1   10   12   26 o   93.515   1.8297   87.768   3.4176   85.218   4.9153   90.154   4.7550   92.192   2.6658   94.838   2.5069 -2.646507 3.659379 
1 1 1   10   12   27 o   29.540   5.1838   9.2461   3.0508   9.5367   4.3928   8.9754   4.2401   29.982   7.3684   29.098   7.2935 0.8839893 10.36763 
1 1 1   10   12   28 o   76.479   2.2142   58.782   3.3792   59.742   4.6477   57.706   4.9218   77.154   3.0120   75.805   3.2463 1.348106 4.428421 
1 1 1   10   12   29 f  109.063   1.7781  118.999   3.8644  116.347   5.2210  122.213   5.7468  107.732   2.4231  110.394   2.6029 -2.661552 3.556202 
1 1 1   10   12   30 o  100.201   1.7361  100.686   3.4746   93.943   4.8785  107.627   4.9498   96.789   2.5202  103.613   2.3886 -6.824150 3.472268 
1 1 1   10   12   31 o   93.701   1.8899   88.071   3.5320   87.809   4.8173   88.375   5.1941   93.562   2.5744   93.841   2.7675 -0.2786026 3.779758 
1 1 1   10   12   32 f  117.507   1.8067  138.393   4.2439  144.468   6.1007  132.697   5.9077  120.005   2.5418  115.009   2.5684 4.996582 3.613493 
1 1 1   10   12   33 o   23.649   5.1255   5.4900   3.2297  -2.2925   5.4561   9.6879   4.0071   17.098   7.6723   30.199   6.7985 -13.10176 10.25109 
1 1 1   10   12   34 o  116.382   1.7298  135.801   4.0034  135.351   5.3789  136.359   5.9944  116.184   2.3148  116.579   2.5710 -0.3950882 3.459504 
1 1 1   10   12   35 o   77.895   2.0080   61.001   3.1231   57.003   4.4186   64.993   4.4147   75.330   2.9329   80.459   2.7435 -5.129074 4.015997 
1 1 1   10   12   36 o   60.404   2.4527   36.869   2.9525   34.034   4.2350   39.551   4.1184   58.115   3.6436   62.694   3.2845 -4.578934 4.905482 
1 1 1   10   12   37 o   66.055   2.2850   43.897   3.0176   42.308   4.2192   45.560   4.3176   64.829   3.2541   67.280   3.2087 -2.451073 4.569979 
1 1 1   10   12   38 o   31.202   4.5801   10.612   2.8660   5.1837   4.0800   15.899   4.0268   22.858   7.6150   39.547   5.0912 -16.68952 9.160150 
1 1 1   10   12   39 o   44.707   3.2255   20.306   2.8754   19.488   4.1765   21.043   3.9648   43.821   4.7653   45.592   4.3481 -1.770397 6.450920 
1 1 1   10   12   40 o   51.638   2.8541   27.268   2.9014   21.903   4.1195   32.548   4.0870   46.482   4.4313   56.794   3.5981 -10.31122 5.708112 
1 1 1   10   12   41 o   31.225   4.7563   10.437   2.8829   11.232   4.1300   9.6816   4.0260   32.435   6.5959   30.015   6.8543 2.419371 9.512535 
1 1 1   10   12   42 o   43.422   3.3282   19.195   2.8901   19.524   4.1185   18.877   4.0565   43.788   4.7028   43.055   4.7108 0.7328110 6.656402 
1 1 1   10   12   43 o   26.666   5.1508   7.6635   2.8884   5.5658   4.0912   9.7479   4.0783   23.298   7.6255   30.033   6.9262 -6.735029 10.30151 
1 1 1   10   12   44 o   63.917   2.4016   41.264   3.0687   42.827   4.4083   39.793   4.2745   65.093   3.3861   62.741   3.4065 2.351910 4.803115 
1 1 1   10   12   45 o   39.287   3.8351   15.969   2.9954   14.182   4.2710   17.700   4.2022   37.039   5.7656   41.535   5.0587 -4.495785 7.670232 
1 1 1   10   12   46 o   18.262   4.7603   0.5046   2.8740  -5.5593   4.1023   6.3502   4.0277   12.167   5.8402   24.356   7.5189 -12.18943 9.520647 
1 1 1   10   12   47 o   19.674   5.2646   3.0248   2.8808   4.3574   4.1723   1.8105   3.9826   21.440   7.6654   17.907   7.2185 3.533613 10.52927 
1 1 1   10   12   48 o   19.920   5.2994   3.1441   2.9317   4.7480   4.2129   1.6380   4.0824   21.993   7.7186   17.846   7.2634 4.146755 10.59876 
1 1 1   10   12   49 o   27.535   5.2289   8.3545   2.9428   9.0738   4.2404   7.6861   4.0873   28.646   7.3624   26.425   7.4269 2.220808 10.45771 
1 1 1   10   12   50 f   32.071   4.5804   11.038   2.8862   13.436   4.1716   8.8358   3.9974   35.868   5.8152   28.274   7.0785 7.594263 9.160857 
1 1 1   10   12   51 o   25.175   5.1516   6.6864   3.0482   10.825   4.2503   2.3030   4.3739   31.375   6.9572   18.974   7.5996 12.40032 10.30329 
1 1 1   10   12   52 o   45.523   3.5742   21.433   3.2534   21.594   4.5625   21.266   4.6404   45.716   4.9901   45.329   5.1186 0.3870926 7.148472 
1 1 1   10   12   53 o   55.260   3.0713   31.376   3.3928   31.551   4.7346   31.192   4.8642   55.442   4.2699   55.077   4.4158 0.3648338 6.142532 
1 1 1   10   12   54 o   28.710   5.4037   9.2286   3.1574   8.3926   4.3261   10.182   4.6189   27.356   7.6254   30.064   7.6586 -2.708305 10.80740 
1 1 1   10   12   55 f   21.173   5.5837   3.9203   3.2535   5.5381   4.4696   2.0970   4.7450   23.143   7.9666   19.204   7.8258 3.938990 11.16735 
1 1 1   10   12   56 o   21.603   5.5653   4.2059   3.2299   6.2991   4.5288   2.0391   4.6077   24.258   8.0229   18.949   7.7152 5.308695 11.13065 
1 1 1   10   12   57 o   63.151   3.3420   42.913   3.4656   44.367   3.9554   38.108   7.1904   66.165   2.9890   60.136   5.9785 6.029129 6.684021 
1 1 1   10   12   58 o   99.063   2.3300   99.187   3.9664   98.604   4.5604  101.000   8.0370   98.890   2.3058   99.236   4.0494 -0.3465195 4.659916 
1 1 1   10   12   59 o   25.258   6.2073   6.8185   3.5748   6.9398   4.1527   6.4716   7.0248   24.908   7.6236   25.607   9.7982 -0.6988964 12.41469 
1 1 1   10   12   60 o   64.990   3.4007   44.325   3.8313   44.881   4.4511   42.735   7.5264   66.390   3.3523   63.590   5.9179 2.800343 6.801428 
1 1 1   10   12   61 o   57.212   3.8728   33.579   3.9350   32.716   4.5899   35.973   7.6444   56.449   4.0655   57.976   6.5928 -1.526764 7.745509 
1 1 1   10   12   62 o   96.625   2.6450   95.872   4.4328   96.124   5.1334   95.134   8.7897   97.455   2.6337   95.795   4.5878 1.660278 5.290003 
1 1 1   10   12   63 o   41.868   5.7508   20.103   4.0472   20.386   4.6633   19.238   8.1473   44.082   5.2894   39.653   10.213 4.428440 11.50166 
1 1 1   10   12   64 o   20.461   6.3167  -0.0544   4.1025  -1.4874   4.6540   4.9397   8.6882   15.631   7.0467   25.291   10.486 -9.660125 12.63343 
1 1 1   10   12   65 o   39.982   6.2528   21.232   4.2940   23.446   4.8581   13.325   9.1814   47.285   5.1371   32.679   11.402 14.60544 12.50552 
1 1 1   10   12   66 o   27.220   8.0137   3.8320   6.6730  -1.2927   7.8065   17.737   12.859   19.834   9.0143   34.606   13.252 -14.77118 16.02736 
1 1 1   10   12   67 o   40.710   8.3190   23.692   6.9181   24.628   7.9551   20.786   14.013   44.896   9.1765   36.525   13.879 8.371307 16.63799 
1 1 1   10   12   68 o   89.048   5.1995   90.430   7.4827   91.272   8.4843   87.483   15.875   93.204   4.5515   84.893   9.3500 8.310745 10.39895 
1 1 1   10   12   69 o   25.578   11.431   4.0031   12.005   4.0031   12.005  ?   ?    25.578   11.431  ?   ?       ?      ? 
1 1 1   10   13    0 o  173.594   2.2199  302.130   7.6901  301.890   11.182  302.345   10.593  173.516   3.2246  173.671   3.0518 0.000000 0.000000 
1 1 1   10   13    1 o  119.876   1.5073  144.031   3.5899  144.978   4.8173  142.849   5.3837  120.330   2.0017  119.422   2.2541 0.9074402 3.014565 
1 1 1   10   13    2 o  254.739   2.0631  650.693   10.511  650.889   14.870  650.498   14.860  254.777   2.9181  254.701   2.9171 0.7615662E-01 4.126154 
1 1 1   10   13    3 o   56.443   2.4867   32.487   2.7570   28.632   4.1547   35.521   3.6854   53.379   3.8917   59.507   3.0966 -6.127968 4.973325 
1 1 1   10   13    4 o   91.869   1.5170   84.439   2.7844   86.305   4.0487   82.765   3.8355   92.829   2.1807   90.910   2.1095 1.919342 3.034075 
1 1 1   10   13    5 o   53.396   2.2364   28.633   2.3858   27.657   3.4127   29.565   3.3366   52.500   3.2502   54.291   3.0729 -1.790443 4.472838 
1 1 1   10   13    6 f   88.745   1.5416   78.859   2.7356   79.957   3.9135   77.810   3.8255   89.349   2.1900   88.142   2.1701 1.206871 3.083108 
1 1 1   10   13    7 o  153.969   1.4915  237.370   4.5925  233.524   6.4481  241.330   6.5424  152.703   2.1113  155.234   2.1073 -2.531479 2.982994 
1 1 1   10   13    8 o   76.662   1.7640   58.746   2.6912   57.498   3.6119   60.304   4.0349   75.756   2.3839   77.569   2.6008 -1.812935 3.528098 
1 1 1   10   13    9 o   36.053   3.6807   13.770   2.4838   10.060   3.6448   16.987   3.3938   31.007   6.0944   41.098   4.1288 -10.09098 7.361307 
1 1 1   10   13   10 o  103.787   1.4735  107.887   3.0580  107.231   4.3618  108.521   4.2884  103.475   2.1077  104.099   2.0597 -0.6240616 2.947002 
1 1 1   10   13   11 o   45.480   2.9236   20.806   2.6582   20.768   3.8127   20.841   3.7081   45.437   4.1956   45.524   4.0727 -0.8699036E-01 5.847262 
1 1 1   10   13   12 o   96.143   1.5035   92.603   2.8896   91.608   4.1364   93.553   4.0384   95.635   2.1626   96.650   2.0892 -1.015076 3.006938 
1 1 1   10   13   13 o  144.665   1.4582  209.574   4.2187  205.488   5.9397  213.734   5.9931  143.241   2.0733  146.089   2.0512 -2.848129 2.916479 
1 1 1   10   13   14 o  123.596   1.4385  152.992   3.5555  152.121   5.0506  153.848   5.0063  123.246   2.0490  123.946   2.0195 -0.6999817 2.876964 
1 1 1   10   13   15 o   44.854   2.8376   20.439   2.5089   16.536   3.5572   24.302   3.5391   40.525   4.3889   49.183   3.5978 -8.658527 5.675107 
1 1 1   10   13   16 o   65.835   2.0028   43.554   2.6318   41.374   3.7754   45.616   3.6707   64.221   2.9394   67.448   2.7211 -3.227226 4.005552 
1 1 1   10   13   17 o   45.346   2.8822   20.830   2.5893   17.636   3.6740   23.983   3.6497   41.845   4.3900   48.846   3.7359 -7.000530 5.764435 
1 1 1   10   13   18 o   49.813   2.7227   25.203   2.6832   21.520   3.8633   28.635   3.7294   46.237   4.1777   53.388   3.4927 -7.151215 5.445362 
1 1 1   10   13   19 o   34.208   4.0542   12.293   2.6535   9.8283   3.8674   14.485   3.6475   30.526   6.5252   37.890   4.8132 -7.364159 8.108357 
1 1 1   10   13   20 o  156.835   1.5509  246.064   4.8606  233.505   6.7331  259.730   7.0239  152.661   2.2052  161.009   2.1812 -8.348038 3.101737 
1 1 1   10   13   21 o  184.189   1.6604  340.022   6.1157  340.224   8.7176  339.825   8.5816  184.240   2.3658  184.139   2.3302 0.1016541 3.320706 
1 1 1   10   13   22 o  101.874   1.7311  103.985   3.5158  103.269   4.7776  104.829   5.1926  101.502   2.3534  102.246   2.5393 -0.7440338 3.462177 
1 1 1   10   13   23 o   66.974   2.1873   45.348   2.9099   40.577   4.2019   49.745   4.0336   63.546   3.3062   70.401   2.8647 -6.855751 4.374669 
1 1 1   10   13   24 o  166.948   1.7290  280.181   5.7419  286.803   7.7819  272.268   8.5070  169.145   2.3004  164.751   2.5818 4.394135 3.457927 
1 1 1   10   13   25 o   71.284   2.1339   51.082   3.0380   50.087   4.3891   51.997   4.2093   70.608   3.1081   71.960   2.9247 -1.352478 4.267797 
1 1 1   10   13   26 o   80.492   1.9547   64.939   3.1435   67.069   4.5739   63.032   4.3274   81.737   2.7980   79.246   2.7303 2.490578 3.909398 
1 1 1   10   13   27 o  145.640   1.6857  212.293   4.8800  209.025   6.5262  216.438   7.3497  144.392   2.2599  146.888   2.5018 -2.495789 3.371349 
1 1 1   10   13   28 f   81.225   2.5299   66.428   4.1079   67.558   5.7535   65.252   5.8670   81.940   3.5108   80.509   3.6437 1.430229 5.059880 
1 1 1   10   13   29 o   79.460   1.9734   63.481   3.1312   61.484   4.5112   65.337   4.3496   78.242   2.8828   80.678   2.6957 -2.435905 3.946803 
1 1 1   10   13   30 o   49.754   2.8834   24.898   2.8625   27.380   4.1788   22.703   3.9291   52.089   4.0112   47.418   4.1431 4.670471 5.766718 
1 1 1   10   13   31 o   61.487   2.4090   38.030   2.9606   39.660   4.2730   36.525   4.1058   62.753   3.4047   60.220   3.4090 2.532074 4.817974 
1 1 1   10   13   32 o  103.364   1.7076  107.334   3.5261  101.923   5.0001  112.688   4.9733  100.759   2.4812  105.968   2.3466 -5.208946 3.415116 
1 1 1   10   13   33 o   72.062   2.1657   52.488   3.1016   45.979   4.4031   58.899   4.3697   67.578   3.2578   76.546   2.8543 -8.967308 4.331312 
1 1 1   10   13   34 o   27.854   5.1274   8.3376   2.8984   7.3415   4.1401   9.2950   4.0590   26.261   7.5051   29.447   6.9880 -3.185755 10.25471 
1 1 1   10   13   35 o   24.329   5.3904   6.1516   2.9160   5.8895   4.1872   6.3984   4.0632   23.965   7.7077   24.693   7.5376 -0.7283154 10.78074 
1 1 1   10   13   36 o   68.691   2.3395   47.908   3.1861   41.116   4.5399   54.500   4.4724   63.815   3.5570   73.566   3.0397 -9.751049 4.678952 
1 1 1   10   13   37 o  109.791   1.7384  121.039   3.8154  116.004   5.3193  126.374   5.4755  107.438   2.4755  112.145   2.4413 -4.706924 3.476812 
1 1 1   10   13   38 o   36.183   4.4290   13.721   3.1286   15.140   4.4914   12.383   4.3604   38.347   5.8563   34.019   6.6458 4.327255 8.857921 
1 1 1   10   13   39 o   37.507   4.4444   15.227   3.1422   10.319   4.4735   20.007   4.4146   30.785   7.3555   44.229   4.9906 -13.44445 8.888754 
1 1 1   10   13   40 o   20.995   5.5112   3.6843   3.1243   5.0634   4.4692   2.3661   4.3694   22.772   7.9539   19.218   7.6307 3.554171 11.02232 
1 1 1   10   13   41 o   27.359   5.5247   8.1872   3.2131   6.5634   4.5936   9.7427   4.4959   24.941   8.0783   29.776   7.5385 -4.835484 11.04932 
1 1 1   10   13   42 o   46.253   3.5463   21.974   3.2755   23.655   4.6893   20.372   4.5772   48.012   4.8835   44.494   5.1436 3.517841 7.092649 
1 1 1   10   13   43 o   75.066   2.3196   57.355   3.4605   50.910   4.9542   63.495   4.8358   70.864   3.4956   79.269   3.0502 -8.404968 4.639275 
1 1 1   10   13   44 o   73.283   2.4106   54.209   3.5248   49.582   4.8251   59.502   5.1616   69.932   3.4499   76.633   3.3677 -6.701607 4.821148 
1 1 1   10   13   45 o   65.144   2.7436   43.239   3.5734   44.006   5.0230   42.453   5.0846   65.747   3.8199   64.541   3.9391 1.206680 5.487109 
1 1 1   10   13   46 o   66.817   2.5862   46.020   3.3935   49.293   4.5005   41.706   5.1662   69.735   3.2269   63.900   4.0425 5.835262 5.172463 
1 1 1   10   13   47 o   78.718   2.2042   62.330   3.4413   59.688   4.5423   65.891   5.2723   76.822   2.9564   80.614   3.2701 -3.792030 4.408394 
1 1 1   10   13   48 o   42.392   3.8583   18.450   3.2511   16.210   4.3399   21.313   4.9076   39.484   5.4958   45.299   5.4169 -5.814789 7.716606 
1 1 1   10   13   49 o   64.179   2.5975   42.275   3.3053   44.969   4.4885   39.084   4.8855   66.524   3.3736   61.835   3.9504 4.688236 5.194932 
1 1 1   10   13   50 o   17.010   5.1574   0.3495   3.1512   1.1016   4.4296  -0.4210   4.4838   17.671   7.4160   16.349   7.1693 1.322655 10.31484 
1 1 1   10   13   51 o   56.889   3.7178   34.146   3.2649   34.461   3.6273   32.803   7.4936   58.298   3.1110   55.480   6.7534 2.818233 7.435502 
1 1 1   10   13   52 o   46.418   4.7743   23.595   3.3615   23.907   3.7635   22.366   7.4756   48.392   3.8885   44.444   8.7209 3.947716 9.548546 
1 1 1   10   13   53 o   21.073   5.9105   3.5033   3.4177   4.3159   3.8706   0.6282   7.2807   20.909   7.3923   21.238   9.2243 -0.3282471 11.82092 
1 1 1   10   13   54 o   26.992   6.2615   7.8858   3.5414   7.8907   4.0420   7.8695   7.3466   26.565   7.3596   27.418   10.132 -0.8528690 12.52303 
1 1 1   10   13   55 o   20.814   6.1006   2.4644   3.7137   2.3436   4.2840   2.8297   7.4496   18.731   7.5132   22.897   9.6135 -4.166159 12.20117 
1 1 1   10   13   56 o   77.061   3.1920   63.661   4.1379   65.799   4.7685   57.144   8.3259   80.515   2.9612   73.607   5.6557 6.908112 6.383996 
1 1 1   10   13   57 o   55.014   4.1840   32.465   3.9653   33.041   4.6048   30.815   7.7994   56.742   4.0576   53.286   7.3183 3.456009 8.367947 
1 1 1   10   13   58 o   18.422   5.7388  -0.0070   3.9155   1.3413   4.5976  -3.5668   7.4707   18.087   7.5712   18.757   8.6262 -0.6697445 11.47755 
1 1 1   10   13   59 o   21.096   6.1757   2.5611   3.8199   2.1215   4.4390   3.8156   7.4986   18.615   7.5749   23.577   9.7560 -4.961548 12.35143 
1 1 1   10   13   60 o   31.304   6.4280   10.075   3.8427   8.1870   4.4394   15.716   7.6737   26.812   7.8074   35.796   10.214 -8.984318 12.85596 
1 1 1   10   13   61 f   48.431   4.9031   26.197   3.8814   26.668   4.4774   24.773   7.7862   50.739   4.4121   46.122   8.7575 4.617142 9.806162 
1 1 1   10   13   62 o   56.169   4.2812   33.966   4.0972   34.286   4.7262   32.995   8.2201   57.670   4.0976   54.667   7.5183 3.002949 8.562432 
1 1 1   10   13   63 o   21.334   6.7852  -1.7126   6.0107  -6.0300   7.6937   5.0501   9.6291   17.393   8.2386   25.275   10.783 -7.881531 13.57031 
1 1 1   10   13   64 o   24.292   7.1818   4.7764   6.0317   7.6802   7.4006  -0.9689   10.410   26.095   10.037   22.489   10.275 3.606073 14.36360 
1 1 1   10   13   65 o   21.643   7.0299  -1.0468   6.5438  -0.3815   7.8604  -2.5491   11.811   20.377   9.1735   22.909   10.655 -2.532543 14.05990 
1 1 1   10   13   66 o   35.628   8.8038   19.110   7.6697   19.658   9.4288   18.037   13.186   37.264   11.504   33.992   13.330 3.272690 17.60763 
1 1 1   10   13   67 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   14    0 o   97.842   1.9796   96.191   3.7867   95.737   5.9867   96.494   4.8889   97.609   3.0734   98.075   2.4960 0.000000 0.000000 
1 1 1   10   14    1 o   98.979   1.3694   98.096   2.7102   99.010   3.8796   97.224   3.7876   99.428   1.9509   98.529   1.9221 0.8989563 2.738712 
1 1 1   10   14    2 o  115.250   1.3584  132.976   3.1305  129.338   4.3843  136.760   4.4715  113.642   1.9290  116.859   1.9132 -3.216881 2.716851 
1 1 1   10   14    3 o   58.102   1.9537   33.883   2.2684   32.320   3.2107   35.441   3.2052   56.759   2.8283   59.445   2.6960 -2.686092 3.907401 
1 1 1   10   14    4 o  101.290   1.3658  102.757   2.7666  101.413   3.9130  104.100   3.9122  100.627   1.9443  101.953   1.9186 -1.326408 2.731575 
1 1 1   10   14    5 o  112.989   1.3679  127.824   3.0905  129.501   4.4276  126.231   4.3157  113.710   1.9469  112.268   1.9221 1.442223 2.735807 
1 1 1   10   14    6 o   84.196   1.4753   70.910   2.4825   74.219   3.5920   67.884   3.4347   86.073   2.0866   82.318   2.0863 3.755234 2.950670 
1 1 1   10   14    7 o   28.269   3.7432   8.2506   2.0635   7.0131   2.8908   9.5364   2.9466   25.804   5.7503   30.734   4.7937 -4.930161 7.486318 
1 1 1   10   14    8 o   50.534   2.1451   25.638   2.1678   25.234   3.0652   26.042   3.0663   50.135   3.0570   50.934   3.0100 -0.7998466 4.290140 
1 1 1   10   14    9 o   94.875   1.4336   90.206   2.7191   88.031   3.8656   92.337   3.8255   93.739   2.0619   96.010   1.9923 -2.271049 2.867136 
1 1 1   10   14   10 o   94.497   1.5139   89.566   2.8509   90.582   3.8834   88.377   4.1985   95.088   2.0420   93.907   2.2354 1.181404 3.027709 
1 1 1   10   14   11 o  126.538   1.4034  160.411   3.5511  159.746   5.0583  161.057   4.9866  126.278   2.0029  126.799   1.9663 -0.5210953 2.806755 
1 1 1   10   14   12 o   46.906   2.5325   22.127   2.3671   22.099   3.2122   22.161   3.5016   46.885   3.4257   46.927   3.7309 -0.4255676E-01 5.065048 
1 1 1   10   14   13 o   73.176   1.7075   53.714   2.4976   51.893   3.5386   55.522   3.5258   71.935   2.4596   74.416   2.3690 -2.480698 3.414930 
1 1 1   10   14   14 o   59.644   2.0069   35.711   2.3939   35.677   3.3925   35.744   3.3786   59.615   2.8453   59.672   2.8310 -0.5686569E-01 4.013774 
1 1 1   10   14   15 o  100.182   1.4670  100.547   2.9385   96.989   4.1222  104.223   4.1898   98.378   2.0951  101.985   2.0541 -3.607353 2.934086 
1 1 1   10   14   16 o   44.591   2.6801   20.082   2.3818   18.273   3.3848   21.856   3.3521   42.581   3.9745   46.601   3.5965 -4.019749 5.360218 
1 1 1   10   14   17 o   79.778   1.6636   63.827   2.6522   60.529   3.7299   67.200   3.7719   77.688   2.4006   81.867   2.3037 -4.179008 3.327113 
1 1 1   10   14   18 o   50.542   2.4563   25.751   2.4716   22.787   3.4754   28.785   3.5158   47.577   3.6524   53.507   3.2853 -5.930187 4.912547 
1 1 1   10   14   19 o  125.167   1.4443  156.860   3.6132  149.011   5.0358  165.188   5.1872  121.939   2.0649  128.394   2.0200 -6.454453 2.888639 
1 1 1   10   14   20 o  126.657   1.4638  160.601   3.7059  153.840   5.1518  167.852   5.3349  123.896   2.0791  129.418   2.0611 -5.522141 2.927583 
1 1 1   10   14   21 o   58.076   2.2682   33.988   2.6269   31.129   3.7258   36.813   3.7041   55.629   3.3488   60.524   3.0600 -4.894817 4.536357 
1 1 1   10   14   22 o  107.867   1.6714  116.823   3.5413  116.160   5.5499  117.278   4.5993  107.577   2.5795  108.158   2.1262 -0.5809708 3.342834 
1 1 1   10   14   23 o   55.697   2.4808   31.562   2.7315   26.555   3.9128   36.321   3.8149   51.308   3.8131   60.086   3.1745 -8.777740 4.961543 
1 1 1   10   14   24 o   74.916   1.9346   56.382   2.8951   56.512   4.2012   56.264   3.9952   74.990   2.8012   74.842   2.6691 0.1476517 3.869182 
1 1 1   10   14   25 o   37.279   3.6556   14.108   2.7226   14.722   3.9634   13.559   3.7466   38.041   5.2093   36.517   5.1299 1.524082 7.311121 
1 1 1   10   14   26 o   95.172   1.6843   90.973   3.2034   88.630   4.5840   93.210   4.4783   93.965   2.4392   96.378   2.3233 -2.413734 3.368603 
1 1 1   10   14   27 o   71.462   2.0469   51.311   2.9232   52.207   4.2338   50.496   4.0411   72.052   2.9380   70.873   2.8510 1.179184 4.093873 
1 1 1   10   14   28 o   82.164   1.8686   67.955   3.0647   64.081   4.3756   71.686   4.2940   79.847   2.7400   84.482   2.5414 -4.635262 3.737122 
1 1 1   10   14   29 o   22.114   5.1843   4.6787   2.8171   2.1832   4.0809   6.9505   3.8936   18.699   7.3902   25.529   7.2726 -6.830282 10.36851 
1 1 1   10   14   30 o   60.343   2.4217   36.868   2.9103   35.025   4.2478   38.499   3.9954   58.888   3.6067   61.799   3.2326 -2.911026 4.843330 
1 1 1   10   14   31 o  173.713   1.8928  303.336   6.5741  312.961   9.4297  294.233   9.1700  176.394   2.6729  171.032   2.6808 5.362137 3.785654 
1 1 1   10   14   32 f   72.740   2.1999   53.305   3.1987   52.011   4.4360   54.707   4.6166   71.826   3.0880   73.655   3.1340 -1.829094 4.399755 
1 1 1   10   14   33 o   44.356   3.2943   20.108   2.9134   19.222   4.2278   20.910   4.0202   43.382   4.8728   45.329   4.4345 -1.946556 6.588523 
1 1 1   10   14   34 o   62.261   2.4880   39.377   3.0846   35.943   4.4222   42.631   4.3048   59.565   3.7121   64.956   3.3136 -5.390732 4.975904 
1 1 1   10   14   35 o   65.892   2.5348   43.883   3.3364   41.238   4.6038   46.808   4.8421   63.800   3.6080   67.983   3.5612 -4.183239 5.069508 
1 1 1   10   14   36 o   83.365   2.1191   70.103   3.5304   68.757   4.8789   71.583   5.1150   82.537   2.9556   84.194   3.0376 -1.657379 4.238229 
1 1 1   10   14   37 o   38.337   4.4246   15.695   3.2700   17.869   4.5402   13.352   4.7136   41.594   5.4578   35.081   6.9657 6.512569 8.849190 
1 1 1   10   14   38 o   60.855   2.6114   36.816   3.1408   32.587   4.0774   42.985   4.9252   56.672   3.5974   65.038   3.7864 -8.365269 5.222875 
1 1 1   10   14   39 o   62.000   2.6832   38.889   3.2949   37.736   4.3396   40.458   5.0632   60.983   3.5580   63.018   4.0173 -2.035309 5.366385 
1 1 1   10   14   40 o   82.605   2.1858   68.610   3.5505   66.795   4.5910   71.309   5.6003   81.334   2.8223   83.876   3.3384 -2.542305 4.371569 
1 1 1   10   14   41 o   83.900   2.1573   69.690   3.5749   61.669   4.6314   81.513   5.6229   78.086   2.9656   89.715   3.1337 -11.62943 4.314529 
1 1 1   10   14   42 o   59.558   2.8147   35.885   3.3377   32.408   4.4803   40.221   5.0035   56.347   3.9756   62.769   3.9856 -6.422211 5.629443 
1 1 1   10   14   43 o  100.571   1.9735  101.518   3.9197   98.239   5.1157  106.179   6.0997   98.687   2.5919  102.456   2.9768 -3.769417 3.947007 
1 1 1   10   14   44 o   38.911   5.3006   16.843   3.2730   17.063   3.6794   16.008   7.1644   40.748   4.5149   37.075   9.5917 3.673225 10.60116 
1 1 1   10   14   45 o   92.554   2.5390   88.444   3.8352   89.350   4.3342   85.175   8.2332   94.163   2.3014   90.945   4.5265 3.217896 5.077958 
1 1 1   10   14   46 o   57.744   3.7591   33.767   3.5338   33.067   3.9642   36.477   7.7979   56.993   3.4777   58.495   6.6655 -1.501698 7.518174 
1 1 1   10   14   47 o   21.959   5.7562   4.5797   3.4824   6.6088   3.9148  -3.1137   7.6229   24.536   7.3806   19.382   8.8352 5.153807 11.51237 
1 1 1   10   14   48 o   60.735   4.0039   44.049   3.5759   47.687   4.0135   30.041   7.8754   68.652   2.9231   52.819   7.4551 15.83306 8.007706 
1 1 1   10   14   49 o   55.732   4.0242   32.216   3.5572   32.020   3.9706   33.013   8.0066   56.076   3.5403   55.387   7.2279 0.6888733 8.048357 
1 1 1   10   14   50 o   27.611   6.0408   9.1305   3.4922   10.252   3.8727   4.2496   8.0781   30.521   6.5337   24.700   10.162 5.821079 12.08153 
1 1 1   10   14   51 f   21.819   6.0860   4.0236   3.5126   4.7826   3.9109   0.8565   7.9887   21.560   7.4491   22.078   9.6264 -0.5180149 12.17200 
1 1 1   10   14   52 o   24.676   6.4245   5.3863   3.5493   4.5155   3.9866   8.7146   7.7940   21.154   7.4999   28.198   10.433 -7.043966 12.84904 
1 1 1   10   14   53 o   52.588   4.6525   32.324   3.6434   34.187   4.1156   25.571   7.8337   57.879   3.5553   47.297   8.5991 10.58231 9.305049 
1 1 1   10   14   54 o   41.753   5.0910   16.850   3.6097   14.718   4.1000   24.197   7.6117   37.477   5.4701   46.028   8.5879 -8.551334 10.18204 
1 1 1   10   14   55 o   53.463   4.4582   32.697   3.9088   34.817   4.5135   26.337   7.8177   58.253   3.8740   48.673   8.0308 9.580212 8.916420 
1 1 1   10   14   56 o   25.731   6.0472   7.7872   3.8048   9.7990   4.3805   1.6068   7.6777   29.370   7.4443   22.091   9.5319 7.278763 12.09447 
1 1 1   10   14   57 o   34.041   5.9329   14.119   3.8372   15.307   4.4743   10.815   7.4609   37.946   5.8956   30.137   10.298 7.809462 11.86586 
1 1 1   10   14   58 o   41.162   5.3621   18.699   3.8124   18.388   4.4505   19.555   7.3895   41.816   5.3214   40.507   9.3107 1.309460 10.72411 
1 1 1   10   14   59 o   29.860   6.6190   10.914   4.4216   12.172   5.5108   8.6411   7.4081   32.103   8.4623   27.618   10.180 4.485497 13.23803 
1 1 1   10   14   60 o   45.549   6.6287   25.712   5.7980   25.536   7.7244   25.938   8.7750   45.980   8.7159   45.118   9.9896 0.8613892 13.25746 
1 1 1   10   14   61 o   32.519   7.5538   14.005   5.7402   15.458   7.3614   11.751   9.1687   34.740   10.034   30.297   11.295 4.442884 15.10760 
1 1 1   10   14   62 o   16.558   5.7359 -11.7669   5.9617 -13.1400   7.4465  -9.3155   9.9494   14.463   7.1290   18.652   8.9878 -4.189652 11.47186 
1 1 1   10   14   63 o   23.204   7.3939   0.6817   7.1977  -3.0239   9.5289   5.6053   10.984   20.507   9.5501   25.901   11.291 -5.394911 14.78783 
1 1 1   10   15    0 o   14.374   5.4389   0.2353   2.4068   6.6315   4.2613  -2.7607   2.9165   21.211   9.4958   7.5383   5.3061 0.000000 0.000000 
1 1 1   10   15    1 o   57.716   1.6001   33.388   1.8460   33.009   2.5627   33.797   2.6613   57.378   2.2332   58.054   2.2921 -0.6762619 3.200123 
1 1 1   10   15    2 o   67.710   1.4351   45.885   1.9418   44.481   2.6804   47.437   2.8170   66.622   2.0116   68.798   2.0473 -2.175209 2.870169 
1 1 1   10   15    3 o   51.016   1.8630   26.057   1.8946   25.354   2.5631   26.904   2.8131   50.265   2.5496   51.767   2.7171 -1.501686 3.726002 
1 1 1   10   15    4 o  108.647   1.3033  118.254   2.8314  118.479   4.0449  118.037   3.9648  108.746   1.8598  108.547   1.8263 0.1992722 2.606570 
1 1 1   10   15    5 o   67.762   1.5336   45.888   2.0747   43.619   2.8317   48.517   3.0484   65.962   2.1465   69.563   2.1911 -3.601654 3.067274 
1 1 1   10   15    6 o  189.796   1.6349  360.792   6.2010  348.898   8.5623  373.911   8.9926  186.515   2.2953  193.077   2.3288 -6.561874 3.269811 
1 1 1   10   15    7 f  158.382   1.4591  251.442   4.6214  252.138   6.5839  250.767   6.4885  158.595   2.0757  158.168   2.0511 0.4271545 2.918169 
1 1 1   10   15    8 o   49.994   2.0786   25.137   2.0763   26.325   2.9310   23.940   2.9418   51.187   2.8630   48.801   3.0141 2.386154 4.157107 
1 1 1   10   15    9 o   67.767   1.5521   46.032   2.1014   43.124   2.9369   49.082   3.0080   65.572   2.2395   69.963   2.1497 -4.391029 3.104268 
1 1 1   10   15   10 o   81.819   1.4362   67.114   2.3501   66.717   3.3293   67.507   3.3178   81.577   2.0406   82.061   2.0216 -0.4831848 2.872386 
1 1 1   10   15   11 o   39.953   2.7241   16.717   2.0654   10.849   2.9466   22.385   2.8960   32.731   4.5012   47.175   3.0694 -14.44321 5.448138 
1 1 1   10   15   12 o  100.552   1.3680  101.356   2.7507  100.255   3.9042  102.442   3.8762  100.007   1.9519  101.096   1.9171 -1.089104 2.735942 
1 1 1   10   15   13 o   87.055   1.4441   75.978   2.5141   74.848   3.5343   77.137   3.5771   86.399   2.0453   87.711   2.0391 -1.311974 2.888130 
1 1 1   10   15   14 o   56.761   1.9816   32.546   2.2378   35.319   3.1094   29.567   3.2232   59.299   2.6218   54.222   2.9722 5.077168 3.963277 
1 1 1   10   15   15 o   32.086   3.3915   10.406   2.1716   9.8395   2.9534   11.072   3.2040   31.145   4.7415   33.027   4.8506 -1.882326 6.783029 
1 1 1   10   15   16 o   81.479   1.5601   66.255   2.5348   62.250   3.4273   71.091   3.7661   78.779   2.1753   84.180   2.2369 -5.401016 3.120216 
1 1 1   10   15   17 o   78.583   1.5947   61.956   2.5051   61.904   3.4879   62.012   3.6003   78.553   2.2201   78.613   2.2899 -0.6051636E-01 3.189442 
1 1 1   10   15   18 o   61.056   1.9476   37.451   2.3760   37.099   3.2833   37.838   3.4427   60.761   2.7019   61.351   2.8058 -0.5903015 3.895175 
1 1 1   10   15   19 o   75.014   1.6859   56.293   2.5248   52.576   3.4553   60.552   3.6985   72.366   2.3873   77.662   2.3811 -5.295914 3.371829 
1 1 1   10   15   20 o   35.206   3.3510   12.575   2.3419   10.605   3.2313   14.755   3.3989   32.273   5.0061   38.139   4.4560 -5.865456 6.702014 
1 1 1   10   15   21 o   99.758   1.6462   99.792   3.2241   99.230   4.1733  100.625   5.0780   99.448   2.0982  100.068   2.5372 -0.6197739 3.292436 
1 1 1   10   15   22 o   51.532   2.6702   27.255   2.6812   28.903   3.4880   24.876   4.1918   53.538   3.2575   49.526   4.2319 4.011318 5.340445 
1 1 1   10   15   23 o   62.496   2.2289   39.195   2.7560   38.188   3.6199   40.584   4.2507   61.578   2.9393   63.414   3.3516 -1.835682 4.457846 
1 1 1   10   15   24 o   20.346   5.0979   3.3291   2.6867   1.2910   3.5628   6.0161   4.0909   16.686   6.7875   24.005   7.6083 -7.319134 10.19590 
1 1 1   10   15   25 o   69.487   2.0359   48.316   2.7709   47.098   3.5537   50.204   4.4253   68.424   2.5968   70.549   3.1364 -2.124359 4.071888 
1 1 1   10   15   26 o   28.630   4.6987   9.1336   2.6805   10.884   3.4397   6.4272   4.2773   32.577   5.2793   24.683   7.7744 7.894274 9.397436 
1 1 1   10   15   27 o   78.714   1.9658   61.630   3.0045   59.276   3.7843   65.644   4.9414   76.768   2.4648   80.659   3.0631 -3.891701 3.931658 
1 1 1   10   15   28 o   53.909   2.7864   29.019   2.9291   27.404   3.7046   31.712   4.7840   52.017   3.5610   55.800   4.2868 -3.782093 5.572878 
1 1 1   10   15   29 o   35.702   4.3226   13.034   2.9767   11.501   3.7942   15.488   4.8004   32.829   6.0019   38.575   6.2222 -5.746220 8.645132 
1 1 1   10   15   30 o   96.563   1.8479   92.534   3.4670   88.311   4.3652   99.749   5.7060   93.697   2.3294   99.429   2.8694 -5.731720 3.695856 
1 1 1   10   15   31 o   48.540   3.2061   23.640   3.0645   21.631   3.9409   26.713   4.8742   46.041   4.2798   51.039   4.7749 -4.998615 6.412208 
1 1 1   10   15   32 o   65.173   2.5217   44.045   3.1909   48.077   4.1714   38.357   4.9541   68.980   3.0236   61.367   4.0365 7.613243 5.043351 
1 1 1   10   15   33 o   79.740   2.1463   63.801   3.3572   61.960   4.3163   66.621   5.3416   78.369   2.7538   81.110   3.2928 -2.741638 4.292561 
1 1 1   10   15   34 o   37.386   5.1503   14.461   3.4865   13.430   4.1439   16.959   6.4507   35.927   5.7672   38.846   8.5347 -2.918774 10.30057 
1 1 1   10   15   35 o   75.887   2.5501   58.799   3.0858   58.969   3.4521   58.120   6.8831   76.542   2.2551   75.232   4.5746 1.309868 5.100188 
1 1 1   10   15   36 o   20.580   5.2842   4.1273   2.8645   5.7372   3.1758  -2.8974   6.6341   22.983   6.5749   18.177   8.2742 4.805359 10.56837 
1 1 1   10   15   37 o   51.856   3.6419   26.489   3.0762   25.563   3.4389   30.198   6.8816   50.178   3.4267   53.534   6.4273 -3.355576 7.283739 
1 1 1   10   15   38 o   59.597   3.2759   34.051   3.1826   32.377   3.5470   40.962   7.2082   56.537   3.1369   62.657   5.7521 -6.119915 6.551855 
1 1 1   10   15   39 o   36.949   5.4815   16.670   3.2452   17.858   3.6382   12.045   7.1781   41.712   4.3611   32.186   10.058 9.526215 10.96297 
1 1 1   10   15   40 o   32.775   5.6769   12.509   3.2108   13.035   3.5779   10.332   7.2779   35.448   5.0467   30.103   10.171 5.344988 11.35381 
1 1 1   10   15   41 o   44.912   4.8061   21.755   3.3612   21.733   3.7809   21.840   7.3395   46.045   4.1057   43.779   8.6913 2.266052 9.612214 
1 1 1   10   15   42 o   31.359   6.0393   10.490   3.3735   9.9837   3.7940   12.403   7.3723   30.186   6.4714   32.531   10.199 -2.345682 12.07865 
1 1 1   10   15   43 o   71.280   3.2001   52.981   3.6242   53.493   4.0599   50.968   8.0421   72.749   2.7903   69.811   5.7598 2.937828 6.400127 
1 1 1   10   15   44 o   36.809   5.8234   16.548   3.4807   17.548   3.8659   12.267   7.9990   41.246   4.6863   32.372   10.662 8.874352 11.64690 
1 1 1   10   15   45 o   38.602   5.8421   17.267   3.5923   17.679   3.9998   15.548   8.1686   41.323   4.8397   35.882   10.635 5.440861 11.68418 
1 1 1   10   15   46 o   60.283   3.8817   37.269   3.8190   36.708   4.2951   39.387   8.3453   59.995   3.5796   60.572   6.8888 -0.5771179 7.763308 
1 1 1   10   15   47 o   31.377   6.5457   10.271   3.8326   9.0491   4.3436   14.566   8.1445   28.265   7.5415   34.489   10.701 -6.224253 13.09144 
1 1 1   10   15   48 o   39.612   5.7905   17.391   3.7358   17.128   4.1993   18.388   8.1807   40.470   5.1882   38.755   10.354 1.714779 11.58107 
1 1 1   10   15   49 o   72.861   3.4167   55.651   4.0478   56.121   4.5713   53.942   8.7106   74.358   3.0739   71.364   6.1030 2.994202 6.833378 
1 1 1   10   15   50 o   68.921   3.5449   48.654   4.0292   48.046   4.5508   50.861   8.6681   68.704   3.3118   69.139   6.2686 -0.4343872 7.089701 
1 1 1   10   15   51 o   58.757   3.8516   33.928   3.8502   31.906   4.3611   41.074   8.1979   55.748   3.9115   61.766   6.6363 -6.017971 7.703255 
1 1 1   10   15   52 o   21.491   6.2261   3.1077   3.7849   3.0152   4.3374   3.4030   7.7491   19.505   7.6459   23.477   9.8284 -3.971762 12.45226 
1 1 1   10   15   53 o   25.491   6.3333   4.9866   3.6230   2.5764   4.1501   12.708   7.4280   18.717   7.4352   32.264   10.255 -13.54707 12.66670 
1 1 1   10   15   54 o   73.788   3.0232   55.589   3.8563   54.922   4.4443   57.620   7.7576   73.499   3.0234   74.078   5.2362 -0.5783157 6.046339 
1 1 1   10   15   55 o   28.504   6.1852   10.010   4.2602   13.417   5.2510   3.4504   7.2870   34.103   7.8554   22.905   9.5560 11.19858 12.37034 
1 1 1   10   15   56 o   24.413   7.0476   5.6461   5.4128   6.0680   7.1141   5.0661   8.3412   24.452   9.7279   24.375   10.200 0.7725525E-01 14.09522 
1 1 1   10   15   57 o   23.889   7.0151   4.8632   5.5002   6.1745   6.9698   2.6985   8.9551   24.509   9.6670   23.269   10.168 1.239424 14.03023 
1 1 1   10   15   58 o   26.671   7.3958   7.2876   5.5136   5.1955   6.7843   11.357   9.4623   23.495   9.4421   29.846   11.386 -6.350983 14.79157 
1 1 1   10   15   59 o   55.609   5.5526   35.071   5.7540   33.602   6.9531   38.263   10.250   55.178   6.3005   56.040   9.1449 -0.8618889 11.10522 
1 1 1   10   15   60 o   36.889   14.141   22.795   14.654   22.795   14.654  ?   ?    36.889   14.141  ?   ?       ?      ? 
1 1 1   10   16    0 o   21.357   7.5320   4.5514   2.5768   3.8027   2.7169   11.251   8.1277   15.919   7.5569   26.795   13.031 0.000000 0.000000 
1 1 1   10   16    1 o   32.846   2.8011   10.970   1.8288   9.6396   2.5969   12.280   2.5758   30.835   4.2110   34.857   3.6949 -4.022253 5.602204 
1 1 1   10   16    2 o   49.007   2.0251   24.129   1.9831   25.227   2.8785   23.138   2.7360   50.065   2.8748   47.949   2.8531 2.116005 4.050238 
1 1 1   10   16    3 o   52.197   1.9743   27.438   2.0558   27.019   3.0029   27.808   2.8205   51.809   2.8980   52.585   2.6819 -0.7757721 3.948549 
1 1 1   10   16    4 o   71.926   1.6624   52.185   2.3807   48.512   3.4499   55.525   3.2896   69.481   2.4826   74.371   2.2116 -4.889648 3.324806 
1 1 1   10   16    5 o   77.128   1.6137   59.738   2.4824   59.693   3.6477   59.777   3.3880   77.089   2.3659   77.167   2.1953 -0.7817078E-01 3.227480 
1 1 1   10   16    6 o   71.553   2.3564   49.358   3.0408   46.576   3.5502   57.020   5.8917   68.060   2.6082   75.047   3.9254 -6.986938 4.712854 
1 1 1   10   16    7 o   56.255   2.0835   31.600   2.3184   33.645   3.5973   30.146   3.0321   57.776   3.1131   54.735   2.7698 3.041779 4.166928 
1 1 1   10   16    8 o   82.488   1.6896   68.546   2.7677   66.742   4.1389   70.006   3.7223   81.479   2.5399   83.498   2.2290 -2.019676 3.379244 
1 1 1   10   16    9 o   59.125   2.1046   35.273   2.4322   34.952   3.8635   35.483   3.1303   58.855   3.2822   59.395   2.6352 -0.5399971 4.209180 
1 1 1   10   16   10 o   29.365   4.2199   9.0878   2.3387   9.5921   3.7944   8.7789   2.9698   29.884   6.5287   28.846   5.3484 1.037664 8.439700 
1 1 1   10   16   11 o   18.353   4.0950   2.6237   1.6137   1.4260   1.9042   5.6751   3.0394   13.649   5.1355   23.057   6.3797 -9.407776 8.189899 
1 1 1   10   16   12 o   58.849   1.7149   35.318   1.8660   36.188   2.2608   33.458   3.3052   60.063   1.8820   57.636   2.8673 2.427868 3.429748 
1 1 1   10   16   13 o   98.725   1.3773   97.723   2.5931   97.553   3.2138   98.040   4.3893   98.652   1.6289   98.798   2.2214 -0.1453705 2.754567 
1 1 1   10   16   14 o  101.504   1.4063  103.849   2.7243  104.921   3.3899  101.894   4.5779  102.303   1.6568  100.706   2.2729 1.597191 2.812671 
1 1 1   10   16   15 o   59.431   1.8229   35.339   2.0599   34.901   2.5383   36.185   3.5255   58.950   2.1529   59.913   2.9422 -0.9627800 3.645728 
1 1 1   10   16   16 o   48.681   2.1881   23.395   2.0357   22.233   2.5032   25.664   3.4982   46.993   2.6634   50.370   3.4725 -3.377155 4.376277 
1 1 1   10   16   17 o   27.134   3.9634   7.4900   2.0025   6.5898   2.4673   9.2272   3.4275   24.916   5.1270   29.352   6.0455 -4.436499 7.926806 
1 1 1   10   16   18 o   32.998   3.6945   12.590   2.0977   14.758   2.5809   8.3721   3.6004   38.194   3.3787   27.801   6.5712 10.39370 7.388907 
1 1 1   10   16   19 o  103.826   1.4986  108.305   2.9628  108.300   3.6675  108.312   5.0269  103.898   1.7650  103.755   2.4225 0.1433716 2.997274 
1 1 1   10   16   20 o   81.613   2.0809   65.623   2.8007   64.425   3.1531   70.101   6.0964   80.098   1.9682   83.128   3.6669 -3.029366 4.161712 
1 1 1   10   16   21 o   72.685   2.1912   50.471   2.3278   49.185   2.5240   57.788   6.0205   70.007   1.8027   75.362   3.9944 -5.354462 4.382362 
1 1 1   10   16   22 o   78.694   2.0935   59.367   2.4317   57.916   2.6434   67.353   6.2011   75.975   1.7397   81.414   3.8084 -5.439194 4.186901 
1 1 1   10   16   23 o   52.433   3.0352   27.605   2.2655   27.411   2.4539   28.727   5.8961   52.193   2.3508   52.674   5.5968 -0.4806061 6.070421 
1 1 1   10   16   24 o   93.279   1.9560   86.362   2.8079   85.573   3.0966   90.012   6.6594   92.357   1.6764   94.202   3.5346 -1.844940 3.912054 
1 1 1   10   16   25 o   44.686   3.5322   19.024   2.3674   18.287   2.5782   22.983   5.9776   42.535   3.0307   46.836   6.3813 -4.300968 7.064438 
1 1 1   10   16   26 o   64.295   2.7087   42.492   2.5719   42.705   2.8172   41.426   6.3012   65.166   2.1616   63.424   4.9675 1.741718 5.417478 
1 1 1   10   16   27 o   77.395   2.4181   62.919   2.7922   64.071   3.0768   57.541   6.6478   79.858   1.9264   74.932   4.4359 4.925987 4.836150 
1 1 1   10   16   28 o   32.424   5.1311   10.592   2.5104   10.207   2.7263   12.740   6.4369   31.566   4.3183   33.281   9.3094 -1.714729 10.26221 
1 1 1   10   16   29 o   74.404   2.5499   56.996   2.8548   57.370   3.1431   55.229   6.8238   75.529   2.0808   73.279   4.6560 2.249283 5.099828 
1 1 1   10   16   30 o   42.425   4.7042   20.063   2.7430   20.432   2.9940   18.137   6.8428   44.878   3.3357   39.972   8.7972 4.906376 9.408438 
1 1 1   10   16   31 o   31.572   5.4316   10.751   2.7394   10.741   2.9914   10.803   6.8189   32.326   4.6269   30.818   9.8285 1.507652 10.86314 
1 1 1   10   16   32 o   55.523   3.4441   29.258   2.8410   28.070   3.0858   35.869   7.2782   52.675   2.9291   58.371   6.2344 -5.695774 6.888193 
1 1 1   10   16   33 f   29.153   5.8787   7.3744   2.8396   6.1141   3.0922   14.158   7.1740   23.633   6.3891   34.673   9.8700 -11.03933 11.75740 
1 1 1   10   16   34 o   44.797   4.6625   20.541   2.9217   20.063   3.1717   23.219   7.5093   44.374   3.5738   45.219   8.6129 -0.8456230 9.324965 
1 1 1   10   16   35 o   35.634   5.5148   11.808   2.9774   10.689   3.2299   18.133   7.6807   32.098   5.0313   39.169   9.8153 -7.070915 11.02966 
1 1 1   10   16   36 f   40.654   5.4386   19.902   3.0509   20.687   3.3193   15.630   7.7452   45.049   3.6841   36.259   10.234 8.790058 10.87716 
1 1 1   10   16   37 o   34.133   5.8636   11.553   3.1407   10.860   3.4163   15.337   7.9810   32.338   5.2823   35.928   10.470 -3.590305 11.72717 
1 1 1   10   16   38 f   70.695   3.2935   50.882   3.3521   50.606   3.6430   52.407   8.5601   70.807   2.5725   70.582   6.0640 0.2258453 6.587093 
1 1 1   10   16   39 o   33.114   6.0795   11.729   3.3161   11.492   3.6164   12.984   8.3117   33.175   5.4504   33.053   10.869 0.1225090 12.15900 
1 1 1   10   16   40 o   36.617   5.8826   17.316   3.4149   18.588   3.7338   10.804   8.4451   42.492   4.3935   30.743   10.914 11.74950 11.76528 
1 1 1   10   16   41 o   28.539   6.5693   7.5826   3.4582   6.5015   3.7909   12.942   8.4406   24.251   7.2565   32.827   10.953 -8.576303 13.13857 
1 1 1   10   16   42 o   24.512   6.3522   6.1624   3.6090   6.6579   3.9909   3.9386   8.4545   24.453   7.4714   24.572   10.275 -0.1198940 12.70434 
1 1 1   10   16   43 o   21.833   6.2538   3.5844   3.5907   3.8408   3.9711   2.4354   8.4076   20.206   7.4529   23.460   10.045 -3.254475 12.50767 
1 1 1   10   16   44 o   62.288   3.9110   41.476   3.8556   42.054   4.3242   39.235   8.5167   64.276   3.3638   60.300   7.0619 3.975224 7.822067 
1 1 1   10   16   45 f   33.458   6.3129   11.698   3.6883   10.619   4.1390   15.858   8.1275   30.887   6.8791   36.028   10.587 -5.141760 12.62579 
1 1 1   10   16   46 o   21.027   6.2088   2.6059   3.7843   2.7142   4.2782   2.2164   8.1136   19.086   7.5594   22.967   9.8516 -3.880852 12.41766 
1 1 1   10   16   47 o   22.662   6.1953   4.8024   3.7262   5.8429   4.1822   0.7956   8.2066   23.205   7.7098   22.120   9.6997 1.084326 12.39054 
1 1 1   10   16   48 o   30.625   6.3848   10.271   3.6401   9.7129   4.0906   12.396   7.9791   29.353   7.0466   31.897   10.649 -2.543907 12.76953 
1 1 1   10   16   49 o   41.270   5.5905   19.379   3.7658   19.500   4.2822   18.966   7.9105   43.193   4.9571   39.348   10.022 3.845207 11.18107 
1 1 1   10   16   50 o   17.933   5.7038  -0.8394   3.9805   0.1870   4.6594  -3.6122   7.6581   17.017   7.3849   18.850   8.6947 -1.833466 11.40763 
1 1 1   10   16   51 o   31.650   7.3441   12.306   5.2035   11.502   6.4596   13.793   8.7816   30.626   9.5356   32.673   11.172 -2.046865 14.68812 
1 1 1   10   16   52 o   23.302   6.8375   4.6339   5.0806   4.8134   6.2833   4.2947   8.6348   22.685   9.0991   23.919   10.208 -1.233873 13.67491 
1 1 1   10   16   53 o   28.928   7.2035   10.164   4.9833   9.7506   6.0811   11.010   8.6949   28.256   9.2968   29.601   11.006 -1.345051 14.40705 
1 1 1   10   16   54 o   29.904   7.3537   10.643   5.0949   8.7698   6.1484   14.747   9.1019   26.922   9.3363   32.886   11.364 -5.963690 14.70732 
1 1 1   10   16   55 o   24.429   7.0864   5.7964   5.2731   5.6243   6.3710   6.1705   9.3955   23.393   9.2376   25.465   10.749 -2.071947 14.17286 
1 1 1   10   16   56 o   22.282   10.458  -3.7582   11.911  -3.7582   11.911  ?   ?    22.282   10.458  ?   ?       ?      ? 
1 1 1   10   17    0 o   91.969   3.3990   86.492   6.2040   89.351   8.6148   83.412   8.9418   93.633   4.6243   90.305   4.9827 0.000000 0.000000 
1 1 1   10   17    1 o   71.871   2.8340   52.649   4.0558   58.925   5.7879   46.594   5.6849   76.149   3.8004   67.593   4.2052 8.555405 5.668055 
1 1 1   10   17    2 o   64.186   3.0833   42.073   3.9572   40.912   5.5677   43.258   5.6255   63.279   4.3993   65.093   4.3211 -1.813908 6.166512 
1 1 1   10   17    3 o   56.891   3.4387   33.190   3.9060   30.623   5.4353   35.931   5.6171   54.583   4.9790   59.199   4.7442 -4.615807 6.877352 
1 1 1   10   17    4 o   29.831   5.8428   9.6694   3.8149   5.4449   5.3083   14.182   5.4862   23.855   8.6345   35.808   7.8740 -11.95340 11.68562 
1 1 1   10   17    5 o   52.675   3.7804   28.738   3.9162   22.465   5.4329   35.522   5.6502   46.510   5.8406   58.840   4.8013 -12.33016 7.560796 
1 1 1   10   17    6 o   43.490   4.5091   19.826   3.9115   21.206   5.4940   18.408   5.5702   45.112   6.0893   41.868   6.6521 3.244236 9.018279 
1 1 1   10   17    7 o   43.850   4.5008   20.180   3.9321   21.461   5.4629   18.803   5.6644   45.401   6.0162   42.298   6.6958 3.103081 9.001600 
1 1 1   10   17    8 o   46.893   4.4973   23.828   3.9516   30.146   5.5177   17.176   5.6618   54.107   5.0989   39.679   7.4098 14.42827 8.994623 
1 1 1   10   17    9 f   28.344   6.2266   8.7964   3.9128   7.6637   5.4351   10.015   5.6375   26.733   8.7891   29.955   8.8222 -3.222290 12.45310 
1 1 1   10   17   10 o   66.877   2.3697   45.540   1.9853   45.609   2.1067   44.997   5.9348   67.439   1.5619   66.315   4.4747 1.124069 4.739453 
1 1 1   10   17   11 o   74.420   2.2019   55.014   2.2433   54.647   2.4101   57.399   6.1377   73.808   1.6327   75.032   4.0901 -1.223312 4.403891 
1 1 1   10   17   12 o   52.509   2.8087   24.742   1.9073   23.797   2.0161   32.788   5.8854   48.659   2.0716   56.358   5.2214 -7.699310 5.617373 
1 1 1   10   17   13 o   26.868   4.6855   9.3818   1.9081   10.084   2.0196   3.5412   5.8238   31.562   3.1995   22.174   8.8080 9.387417 9.371066 
1 1 1   10   17   14 o   31.291   4.7301   13.779   2.0756   15.000   2.2200   5.3038   5.8509   38.533   2.8806   24.048   9.0111 14.48542 9.460294 
1 1 1   10   17   15 f   79.193   2.2013   64.520   2.7471   65.198   3.0669   61.768   6.1790   80.561   1.9035   77.824   3.9698 2.737045 4.402564 
1 1 1   10   17   16 o   88.934   2.0561   80.601   3.0192   81.117   3.4217   78.787   6.4159   89.855   1.9040   88.012   3.6449 1.843048 4.112235 
1 1 1   10   17   17 o   37.008   3.6420   10.132   1.7783   9.0514   1.8681   20.570   5.8061   29.895   3.1244   44.120   6.5799 -14.22536 7.283991 
1 1 1   10   17   18 o   30.678   4.7378   9.7823   1.8344   9.7042   1.9337   10.485   5.7992   30.953   3.1236   30.402   8.9460 0.5509300 9.475659 
1 1 1   10   17   19 o   17.036   4.7283   2.3608   1.8397   2.8543   1.9381  -2.1313   5.8476   16.636   5.2319   17.436   7.8776 -0.8005314 9.456676 
1 1 1   10   17   20 o   32.966   4.8141   12.617   1.9132   12.865   2.0162   10.370   6.0652   35.684   2.8250   30.248   9.2045 5.435652 9.628248 
1 1 1   10   17   21 o   43.509   4.0145   20.603   1.9878   20.779   2.1003   19.088   6.1553   45.427   2.3118   41.592   7.6889 3.834576 8.028932 
1 1 1   10   17   22 o   33.393   4.5894   9.5126   2.0128   8.7566   2.1296   15.842   6.1620   29.338   3.6295   37.449   8.4307 -8.111042 9.178748 
1 1 1   10   17   23 o   63.553   2.6262   37.935   2.2464   36.871   2.3951   45.714   6.4761   60.561   1.9774   66.546   4.8659 -5.985023 5.252397 
1 1 1   10   17   24 o   71.914   2.4861   51.245   2.4252   50.753   2.5999   54.539   6.7279   71.073   1.8291   72.755   4.6237 -1.682320 4.972292 
1 1 1   10   17   25 o   58.464   3.0395   34.815   2.3474   34.719   2.5103   35.481   6.6244   58.726   2.1373   58.201   5.6909 0.5254707 6.079049 
1 1 1   10   17   26 o   47.578   3.8307   23.167   2.3805   23.021   2.5405   24.219   6.8144   47.729   2.6614   47.426   7.1843 0.3037834 7.661400 
1 1 1   10   17   27 o   37.151   5.0839   15.759   2.4635   16.004   2.6382   14.088   6.8841   39.683   3.3242   34.619   9.6091 5.063801 10.16784 
1 1 1   10   17   28 o   32.169   5.4107   10.659   2.4893   10.428   2.6574   12.315   7.1131   31.897   4.1655   32.441   9.9875 -0.5440578 10.82132 
1 1 1   10   17   29 o   30.566   5.6017   9.3132   2.5788   8.9990   2.7559   11.523   7.3102   29.555   4.6624   31.576   10.187 -2.021320 11.20337 
1 1 1   10   17   30 f   24.448   6.0864   4.0420   2.6952   3.0394   2.8845   10.935   7.5632   17.953   6.3781   30.944   10.368 -12.99045 12.17274 
1 1 1   10   17   31 o   55.998   3.7876   30.621   2.9152   29.880   3.1257   35.575   8.0808   54.342   2.8760   57.654   7.0080 -3.312267 7.575199 
1 1 1   10   17   32 o   35.513   5.7332   10.802   2.9732   9.3431   3.1889   20.505   8.2229   29.453   5.6152   41.573   9.9974 -12.12055 11.46646 
1 1 1   10   17   33 o   18.592   5.7777   0.8278   3.0834   1.1243   3.3173  -1.0558   8.3606   15.805   6.5090   21.379   9.5477 -5.573828 11.55536 
1 1 1   10   17   34 o   25.512   6.1651   7.0241   3.1555   7.4890   3.3792   3.8572   8.8194   26.028   6.5033   24.996   10.476 1.032181 12.33017 
1 1 1   10   17   35 o   61.038   4.0643   39.485   3.3565   39.584   3.6141   38.867   9.0536   62.489   2.8918   59.588   7.5968 2.900322 8.128545 
1 1 1   10   17   36 o   77.465   3.3145   60.844   3.6101   60.268   3.9011   64.281   9.5263   77.212   2.5262   77.718   6.1287 -0.5060806 6.628923 
1 1 1   10   17   37 o   71.831   3.3790   47.361   3.5362   44.763   3.8133   63.315   9.4483   66.453   2.8692   77.210   6.1186 -10.75689 6.757910 
1 1 1   10   17   38 o   87.368   2.9288   78.141   3.8135   78.017   4.1818   78.752   9.2934   87.936   2.3778   86.800   5.3533 1.135582 5.857637 
1 1 1   10   17   39 o   29.090   6.4496   8.8223   3.4773   8.3295   3.8278   11.149   8.3177   27.291   6.9838   30.888   10.845 -3.597187 12.89911 
1 1 1   10   17   40 o   54.928   4.4504   34.807   3.5813   36.358   3.9723   28.075   8.2769   59.731   3.3252   50.124   8.2564 9.606766 8.900815 
1 1 1   10   17   41 o   42.790   5.6520   24.828   3.5873   27.562   4.0155   14.019   7.9835   51.826   3.8739   33.753   10.619 18.07312 11.30390 
1 1 1   10   17   42 o   54.553   4.1059   31.236   3.5448   31.061   3.9572   31.944   7.9753   55.113   3.5901   53.994   7.3855 1.119324 8.211818 
1 1 1   10   17   43 o   23.931   6.3990   5.1700   3.6129   4.6602   4.0675   7.0761   7.8651   21.354   7.5751   26.507   10.315 -5.152872 12.79793 
1 1 1   10   17   44 o   33.424   6.1794   11.426   3.6140   9.8818   4.0767   17.095   7.8105   29.608   6.9884   37.239   10.193 -7.631098 12.35878 
1 1 1   10   17   45 o   59.498   4.0595   39.637   4.0889   41.961   4.7704   33.201   7.9381   63.960   3.7292   55.035   7.2118 8.924583 8.118928 
1 1 1   10   17   46 o   33.945   6.6496   15.536   4.8381   18.241   5.7337   8.8484   9.0152   39.900   7.4616   27.990   11.009 11.91084 13.29924 
1 1 1   10   17   47 o   61.996   4.1841   38.456   4.8588   32.861   5.7789   51.949   8.9751   55.483   5.2078   68.510   6.5503 -13.02724 8.368250 
1 1 1   10   17   48 o   26.580   6.9421   7.3812   4.5837   5.5727   5.4978   11.504   8.3012   23.107   8.7185   30.053   10.806 -6.945679 13.88420 
1 1 1   10   17   49 o   25.207   6.8706   6.2420   4.5247   4.8045   5.3579   9.8159   8.4480   22.079   8.5299   28.336   10.773 -6.257687 13.74129 
1 1 1   10   17   50 o   16.445   5.5408  -4.9804   4.4956  -5.0930   5.3200  -4.6991   8.4079   14.268   6.8007   18.622   8.7495 -4.354759 11.08168 
1 1 1   10   17   51 o   38.823   11.122   20.760   9.0819   20.760   9.0819  ?   ?    38.823   11.122  ?   ?       ?      ? 
1 1 1   10   18    0 o   48.899   7.2326   28.288   5.9671   25.931   9.6892   29.728   7.5738   44.928   12.480   52.870   7.3135 0.000000 0.000000 
1 1 1   10   18    1 o   24.671   6.3197   5.9004   4.0912   3.8247   5.7631   8.0093   5.8088   22.252   8.7862   27.090   9.0863 -4.837631 12.63950 
1 1 1   10   18    2 o   32.117   6.2398   11.806   4.1296   11.732   5.8349   11.881   5.8454   32.016   8.8309   32.217   8.8180 -0.2008781 12.47969 
1 1 1   10   18    3 o   65.523   3.2933   44.216   4.3156   44.103   6.0800   44.331   6.1267   65.444   4.6452   65.603   4.6696 -0.1584320 6.586529 
1 1 1   10   18    4 o   28.865   6.3979   9.3809   4.1137   10.209   5.8629   8.5775   5.7734   29.942   9.0374   27.789   9.0585 2.153008 12.79572 
1 1 1   10   18    5 o   40.422   5.2636   17.936   4.1416   15.477   5.8689   20.375   5.8454   37.047   8.1418   43.796   6.6734 -6.748909 10.52723 
1 1 1   10   18    6 o   26.911   6.2799   7.6128   4.1284   4.0102   5.8044   11.301   5.8730   22.447   8.8320   31.375   8.9299 -8.928673 12.55975 
1 1 1   10   18    7 o   40.496   5.3446   18.073   4.2099   21.310   5.9870   14.906   5.9211   44.759   6.6880   36.234   8.3385 8.525150 10.68922 
1 1 1   10   18    8 o   26.169   6.4467   7.2325   4.1806   5.6671   5.9163   8.7937   5.9083   24.301   9.0702   28.036   9.1637 -3.734921 12.89347 
1 1 1   10   18    9 o   23.069   6.0143   3.3157   4.2070  -2.9085   5.9158   9.6841   5.9839   16.976   7.7520   29.163   9.1975 -12.18712 12.02862 
1 1 1   10   18   10 o   22.083   6.2275   3.2582   4.2454   0.7554   5.9667   5.8243   6.0417   19.626   8.4345   24.539   9.1644 -4.912739 12.45497 
1 1 1   10   18   11 o   22.364   6.3060   3.6377   4.2861   2.1854   6.0029   5.1482   6.1219   20.879   8.6897   23.848   9.1406 -2.968769 12.61198 
1 1 1   10   18   12 o   45.565   4.7764   22.185   4.3432   20.494   6.1171   23.905   6.1677   43.707   6.9979   47.424   6.5027 -3.716789 9.552794 
1 1 1   10   18   13 o   56.197   3.9459   33.061   4.4310   34.542   6.2593   31.573   6.2734   57.520   5.4410   54.873   5.7163 2.647518 7.891787 
1 1 1   10   18   14 f   29.658   6.5592   10.063   4.3679   11.713   6.1094   8.3386   6.2472   31.793   9.1270   27.524   9.4229 4.269270 13.11844 
1 1 1   10   18   15 o   31.553   6.4938   11.447   4.3683   9.7144   6.0472   13.339   6.3170   29.206   9.2497   33.901   9.1172 -4.694843 12.98764 
1 1 1   10   18   16 o   67.516   3.4544   47.287   4.6484   50.187   6.4630   44.180   6.6907   69.780   4.6310   65.252   5.1268 4.527458 6.908702 
1 1 1   10   18   17 o   42.029   3.9264   16.404   2.1837   15.773   2.3188   21.353   6.4935   39.477   2.9368   44.580   7.2830 -5.102757 7.852799 
1 1 1   10   18   18 f   37.202   4.6984   13.933   2.3230   13.577   2.4870   16.365   6.5046   36.556   3.4016   37.848   8.7596 -1.292179 9.396871 
1 1 1   10   18   19 o   61.729   2.9506   36.563   2.6519   35.488   2.8724   42.769   6.9026   59.332   2.4206   64.126   5.3820 -4.793945 5.901293 
1 1 1   10   18   20 o   52.942   3.5644   29.525   2.6964   29.760   2.9366   28.262   6.8077   54.274   2.7053   51.609   6.5955 2.664959 7.128761 
1 1 1   10   18   21 o   36.119   4.9829   11.655   2.6549   10.466   2.8705   18.690   6.9822   31.889   4.5008   40.349   8.8917 -8.460430 9.965898 
1 1 1   10   18   22 o   59.612   3.1146   34.520   2.0499   34.122   2.1369   39.109   7.2575   58.269   1.8337   60.955   5.9532 -2.686237 6.229178 
1 1 1   10   18   23 o   78.623   2.4924   58.294   2.3635   57.165   2.4835   69.140   7.6970   75.453   1.6457   81.792   4.7052 -6.339294 4.984715 
1 1 1   10   18   24 o   49.239   3.4857   17.576   2.1764   15.790   2.2746   36.949   7.4903   39.486   2.8802   58.992   6.3485 -19.50636 6.971345 
1 1 1   10   18   25 o   27.558   5.5228   7.7601   2.2248   7.7192   2.3320   8.1738   7.4231   27.399   4.2556   27.716   10.193 -0.3171120 11.04566 
1 1 1   10   18   26 o   23.559   5.1759   6.6084   2.2723   7.2674   2.3890   0.3531   7.3606   26.116   4.7494   21.002   9.1979 5.114037 10.35172 
1 1 1   10   18   27 o   20.065   5.7148   2.6633   2.3470   2.5519   2.4687   3.7109   7.5702   16.503   5.8967   23.626   9.7910 -7.123684 11.42958 
1 1 1   10   18   28 o   26.517   5.8116   6.8350   2.4067   6.6041   2.5358   8.9302   7.6400   24.678   5.2906   28.355   10.349 -3.677450 11.62319 
1 1 1   10   18   29 o   30.573   5.8234   9.2138   2.5685   8.8797   2.7107   12.150   8.0368   29.285   4.6281   31.862   10.688 -2.576775 11.64671 
1 1 1   10   18   30 o   37.656   5.3949   11.921   2.6642   10.774   2.8125   21.948   8.3135   32.342   4.3481   42.970   9.8749 -10.62831 10.78979 
1 1 1   10   18   31 o   44.711   5.3417   22.676   2.8865   22.868   3.0700   21.209   8.4749   47.427   3.2366   41.996   10.181 5.430988 10.68330 
1 1 1   10   18   32 o   58.735   3.7630   32.287   3.0444   30.923   3.2539   41.865   8.6230   55.210   2.9469   62.260   6.9250 -7.049778 7.525959 
1 1 1   10   18   33 o   22.444   6.2138   3.7427   3.0358   3.3280   3.2705   6.3259   8.1624   18.720   6.7772   26.168   10.417 -7.447792 12.42767 
1 1 1   10   18   34 o   62.682   3.5341   38.048   3.3029   36.635   3.5952   45.694   8.3633   60.060   2.9930   65.304   6.4033 -5.244255 7.068254 
1 1 1   10   18   35 o   27.356   6.3287   6.2447   3.2794   4.5518   3.6194   14.006   7.7498   20.923   7.1721   33.790   10.429 -12.86729 12.65742 
1 1 1   10   18   36 o   19.772   5.9413   1.5215   3.3382   1.1133   3.7130   3.2429   7.6246   16.379   6.8267   23.165   9.7258 -6.785316 11.88252 
1 1 1   10   18   37 o   22.318   6.2361   3.1715   3.4781   1.9498   3.9127   7.7728   7.5936   17.632   7.1354   27.005   10.230 -9.373013 12.47224 
1 1 1   10   18   38 o   20.942   6.1741   2.1192   3.7646   1.2832   4.3260   4.7277   7.6414   17.535   7.3423   24.349   9.9282 -6.813639 12.34822 
1 1 1   10   18   39 f   18.310   6.1445  -5.5515   4.8829  -6.5599   5.5504  -2.0993   10.270   14.201   6.8109   22.419   10.229 -8.218286 12.28902 
1 1 1   10   18   40 o   18.399   6.0969  -3.0533   4.8442  -2.4078   5.4989  -5.2903   10.236   16.216   7.4336   20.582   9.6660 -4.366188 12.19385 
1 1 1   10   18   41 o   26.976   7.1587   8.4936   4.8014   8.6089   5.4720   8.1077   10.009   26.672   8.8189   27.280   11.279 -0.6074371 14.31735 
1 1 1   10   18   42 o   29.078   7.2627   9.6288   4.7175   8.5146   5.4223   13.099   9.5690   26.701   8.7787   31.456   11.572 -4.754938 14.52542 
1 1 1   10   18   43 o   25.198   7.0147   5.8571   4.7069   4.3389   5.5053   9.9828   9.0752   21.735   8.5857   28.661   11.095 -6.925623 14.02935 
1 1 1   10   18   44 o   39.585   6.4345   19.435   4.7174   19.663   5.5999   18.878   8.7549   42.019   6.6636   37.152   11.010 4.866531 12.86904 
1 1 1   10   18   45 o   44.488   5.8413   21.510   4.6556   18.616   5.4637   29.181   8.8951   40.821   6.6923   48.156   9.5758 -7.334602 11.68255 
1 1 1   10   18   46 f   30.832   11.314   12.845   9.1420   12.845   9.1420  ?   ?    30.832   11.314  ?   ?       ?      ? 
1 1 1   10   19    0 o   37.152   9.4382   23.339   7.4233   11.444   15.008   27.192   8.5414   26.384   15.926   47.919   10.133 0.000000 0.000000 
1 1 1   10   19    1 o   46.216   5.8275   23.819   5.2692   22.177   7.3578   25.547   7.5493   44.087   8.6530   48.344   7.8079 -4.256741 11.65491 
1 1 1   10   19    2 o   35.871   7.0198   15.385   5.2434   17.123   7.2707   13.502   7.5690   38.115   9.5488   33.628   10.292 4.487125 14.03966 
1 1 1   10   19    3 o   27.227   7.0013   6.9937   5.2200   2.2622   7.1971   12.245   7.5825   22.272   9.4047   32.183   10.374 -9.910599 14.00266 
1 1 1   10   19    4 o   39.861   6.7322   18.778   5.3122   20.736   7.3802   16.674   7.6524   42.368   8.9828   37.353   10.030 5.015625 13.46431 
1 1 1   10   19    5 o   91.457   3.2095   86.255   5.8678   85.153   8.1509   87.441   8.4541   90.885   4.4842   92.030   4.5931 -1.145134 6.419084 
1 1 1   10   19    6 o   88.717   3.2970   81.373   5.8407   75.727   8.2111   87.155   8.3098   85.515   4.8010   91.920   4.5201 -6.404854 6.593997 
1 1 1   10   19    7 o   54.597   5.0953   32.213   5.5497   29.501   7.7873   35.012   7.9111   52.107   7.4724   57.086   6.9291 -4.978416 10.19064 
1 1 1   10   19    8 o   46.024   6.3137   24.386   5.6015   22.556   7.8895   26.246   7.9545   44.025   9.2534   48.024   8.5922 -3.998966 12.62740 
1 1 1   10   19    9 f   36.282   7.3978   15.955   5.6856   17.700   8.0881   14.250   7.9940   38.251   10.330   34.313   10.593 3.937824 14.79558 
1 1 1   10   19   10 o   41.520   7.0749   20.640   5.8140   18.990   8.1899   22.316   8.2549   39.641   10.255   43.399   9.7493 -3.758045 14.14971 
1 1 1   10   19   11 o   34.682   7.4221   14.351   5.9165   8.4771   8.3014   20.415   8.4345   28.311   10.704   41.054   10.285 -12.74328 14.84411 
1 1 1   10   19   12 o   36.989   7.1251   16.337   5.9903   7.2995   8.4109   25.640   8.5335   27.257   10.655   46.721   9.4627 -19.46390 14.25021 
1 1 1   10   19   13 o   53.939   5.6290   32.237   6.0558   34.785   8.5743   29.700   8.5541   56.289   7.6163   51.589   8.2906 4.700089 11.25802 
1 1 1   10   19   14 o   48.690   6.2886   27.230   5.9762   24.359   8.3982   30.175   8.5061   45.336   9.5605   52.044   8.1720 -6.708054 12.57717 
1 1 1   10   19   15 o   28.274   7.5534   8.5781   5.8549   7.8307   8.2087   9.3520   8.3534   27.531   10.575   29.017   10.788 -1.485609 15.10676 
1 1 1   10   19   16 o   30.402   7.2802   9.9198   5.7716   3.2147   8.0631   16.965   8.2653   23.697   9.9778   37.107   10.604 -13.40945 14.56037 
1 1 1   10   19   17 o   75.507   3.9399   59.922   5.9487   59.353   8.4629   60.478   8.3635   75.112   5.6335   75.902   5.5094 -0.7898254 7.879757 
1 1 1   10   19   18 o   37.992   7.1275   17.375   5.5069   16.729   7.8232   18.010   7.7532   37.215   10.208   38.769   9.9500 -1.553940 14.25510 
1 1 1   10   19   19 o   42.605   6.4367   21.202   5.3342   17.545   7.5501   24.847   7.5373   38.377   9.8008   46.833   8.3468 -8.456081 12.87345 
1 1 1   10   19   20 o   30.719   7.1922   11.020   5.1684   9.6839   7.2865   12.373   7.3320   29.198   10.160   32.240   10.182 -3.041386 14.38436 
1 1 1   10   19   21 o   34.042   7.0144   13.913   5.0722   14.570   7.0997   13.229   7.2489   34.883   9.7833   33.202   10.054 1.680813 14.02875 
1 1 1   10   19   22 o   45.196   5.7842   22.964   5.1180   21.464   7.1090   24.578   7.3742   43.203   8.5310   47.189   7.8135 -3.985992 11.56841 
1 1 1   10   19   23 o   52.705   4.9516   30.164   5.2014   30.410   7.0970   29.878   7.6455   53.124   6.6797   52.286   7.3112 0.8374519 9.903131 
1 1 1   10   19   24 o   54.031   4.9812   32.197   5.2758   37.051   7.2386   26.697   7.7054   58.963   6.1383   49.100   7.8467 9.863205 9.962405 
1 1 1   10   19   25 o   64.154   4.2385   43.791   5.4088   44.394   7.3195   43.067   8.0279   64.855   5.6430   63.452   6.3259 1.403015 8.477061 
1 1 1   10   19   26 o   27.565   7.0193   8.3000   5.1325   11.275   6.9430   4.7150   7.6212   30.744   9.9289   24.387   9.9247 6.357517 14.03862 
1 1 1   10   19   27 o   33.015   5.5916   14.520   3.4753   16.681   3.9335   6.8289   7.4192   39.979   4.9194   26.051   10.043 13.92790 11.18323 
1 1 1   10   19   28 o   54.638   3.9452   32.058   3.6840   32.590   4.2611   30.484   7.3308   56.351   3.7809   52.925   6.9256 3.425980 7.890443 
1 1 1   10   19   29 o   24.922   6.1686   4.5866   3.4511   2.1877   3.9496   12.331   7.0963   17.978   7.2128   31.867   10.009 -13.88883 12.33729 
1 1 1   10   19   30 o   16.510   5.3312  -1.4573   3.4800  -0.6243   3.9875  -4.1195   7.1282   15.140   6.6917   17.881   8.3012 -2.740603 10.66248 
1 1 1   10   19   31 o   40.362   6.5906   21.317   4.3237   22.521   4.7505   15.508   10.437   46.299   5.1303   34.425   12.142 11.87443 13.18117 
1 1 1   10   19   32 o   40.201   6.6149   21.368   4.5396   22.662   5.0641   16.075   10.243   46.099   5.4926   34.302   12.036 11.79642 13.22976 
1 1 1   10   19   33 o   20.669   6.3533   2.1567   4.4976   3.5587   5.0536  -3.1830   9.8626   20.437   8.1757   20.902   9.7270 -0.4646320 12.70659 
1 1 1   10   19   34 o   47.787   6.2183   27.772   4.7482   28.188   5.3957   26.345   9.9961   51.399   5.2489   44.176   11.275 7.222775 12.43651 
1 1 1   10   19   35 o   28.025   7.3301   8.5957   4.8662   7.4745   5.5898   12.105   9.8893   25.403   8.8932   30.646   11.655 -5.242973 14.66026 
1 1 1   10   19   36 o   66.990   4.3650   45.656   5.2580   41.696   6.1113   56.940   10.316   62.832   4.8632   71.149   7.2499 -8.316772 8.729912 
1 1 1   10   19   37 o   58.320   5.1146   37.868   5.3343   37.038   6.2829   40.011   10.096   58.754   5.3468   57.887   8.7206 0.8670273 10.22923 
1 1 1   10   19   38 o   36.617   7.0465   18.810   5.8451   24.785   7.5351   9.7826   9.2621   45.147   8.6537   28.087   11.123 17.05978 14.09296 
1 1 1   10   19   39 f   37.458   7.2325   17.166   5.2128   14.843   6.2125   22.695   9.5824   34.501   8.9347   40.416   11.376 -5.914909 14.46504 
1 1 1   10   20    0 o   16.498   7.9705  -5.4318   6.7773   5.7428   12.372 -10.2230   8.1010   21.698   13.705   11.297   8.1425 0.000000 0.000000 
1 1 1   10   20    1 o   24.214   6.7495   5.1538   4.8439   3.9914   6.8224   6.3355   6.8784   23.098   9.3936   25.329   9.6945 -2.231058 13.49898 
1 1 1   10   20    2 o   74.878   3.5035   58.493   5.2416   61.402   7.4175   55.593   7.4079   76.815   4.8282   72.940   5.0781 3.874580 7.006997 
1 1 1   10   20    3 o   41.527   6.2842   20.163   5.0729   17.869   7.1265   22.519   7.2227   38.790   9.2939   44.264   8.4611 -5.473804 12.56849 
1 1 1   10   20    4 o   48.907   5.2969   26.293   5.1672   24.375   7.3302   28.188   7.2851   46.943   7.8075   50.870   7.1605 -3.927094 10.59386 
1 1 1   10   20    5 o   37.734   6.6939   16.970   5.1048   20.793   7.3650   13.435   7.0819   42.115   9.0063   33.353   9.9055 8.762119 13.38782 
1 1 1   10   20    6 o   29.421   7.0809   10.054   5.0641   7.7256   7.2893   12.227   7.0407   26.958   10.067   31.885   9.9609 -4.926596 14.16175 
1 1 1   10   20    7 o   21.893   6.5318   1.6639   5.0298   5.4764   7.2746  -1.8280   6.9620   24.803   9.8467   18.983   8.5850 5.819828 13.06362 
1 1 1   10   20    8 f   26.025   6.8140   6.6762   4.9553   2.5716   7.1543   10.461   6.8701   22.249   9.3850   29.801   9.8815 -7.551571 13.62795 
1 1 1   10   20    9 o   32.416   6.9667   12.653   5.0106   9.9132   7.1515   15.295   7.0223   29.191   10.074   35.640   9.6253 -6.448530 13.93337 
1 1 1   10   20   10 o   24.180   6.8298   4.9837   5.0013   4.1288   7.0836   5.8335   7.0622   23.426   9.5567   24.935   9.7599 -1.508495 13.65966 
1 1 1   10   20   11 o   45.634   5.7237   23.519   5.1017   21.630   7.1679   25.457   7.2627   43.211   8.5992   48.058   7.5562 -4.847034 11.44742 
1 1 1   10   20   12 o   30.875   6.6394   10.876   5.0023   17.681   7.0297   3.8953   7.1199   38.523   9.2309   23.226   9.5456 15.29762 13.27889 
1 1 1   10   20   13 o   20.464   6.2710  -0.1250   4.9272  -4.2653   6.8511   4.3107   7.0913   17.405   8.1025   23.523   9.5733 -6.118223 12.54191 
1 1 1   10   20   14 o   30.454   6.9743   10.954   4.9542   8.0627   6.9065   14.019   7.1107   27.011   9.8418   33.896   9.8844 -6.884130 13.94856 
1 1 1   10   20   15 o   59.020   4.3724   37.268   5.1579   36.893   7.1533   37.674   7.4441   58.772   6.0856   59.269   6.2799 -0.4963379 8.744859 
1 1 1   10   20   16 o   37.082   6.9074   16.672   5.1865   15.997   7.1017   17.445   7.5925   36.361   9.6165   37.802   9.9182 -1.441715 13.81479 
1 1 1   10   20   17 o   36.305   6.8786   15.645   5.2369   10.796   7.0641   21.561   7.8029   30.098   10.020   42.512   9.4265 -12.41448 13.75719 
1 1 1   10   20   18 o   25.754   7.0681   6.3521   5.3560   8.9304   7.2629   3.2784   7.9301   28.061   10.105   23.447   9.8849 4.614239 14.13615 
1 1 1   10   20   19 o   24.280   7.9495  -3.2792   9.1594  -2.7172   13.179  -3.8043   12.739   24.666   11.388   23.893   11.094 0.7730598 15.89905 
1 1 1   10   20   20 o   32.235   9.1245   12.552   9.1731   7.0400   13.132   17.803   12.819   28.815   12.450   35.655   13.342 -6.839653 18.24892 
1 1 1   10   20   21 o   39.351   9.4929   22.985   9.0496   27.866   13.159   18.604   12.465   42.986   13.648   35.717   13.198 7.268848 18.98573 
1 1 1   10   20   22 o   38.735   9.3258   22.844   8.6429   23.963   12.592   21.847   11.885   39.408   13.378   38.062   12.997 1.346188 18.65161 
1 1 1   10   20   23 o   39.056   9.1461   23.051   8.3213   22.808   11.925   23.282   11.618   38.729   13.019   39.384   12.850 -0.6550827 18.29219 
1 1 1   10   20   24 o   35.518   8.7902   17.668   8.1422   25.718   11.738   10.203   11.304   41.780   12.823   29.256   12.027 12.52344 17.58038 
1 1 1   10   20   25 o   38.713   8.8865   21.601   7.8983   23.569   11.237   19.679   11.104   40.470   12.572   36.957   12.563 3.512703 17.77307 
1 1 1   10   20   26 o   48.445   8.0933   31.697   7.9364   41.699   11.391   22.261   11.064   57.563   10.263   39.327   12.517 18.23611 16.18661 
1 1 1   10   20   27 o   54.483   7.5406   38.342   7.9140   40.525   11.311   36.248   11.077   56.305   10.436   52.660   10.887 3.645031 15.08121 
1 1 1   10   20   28 o   34.560   8.7586   17.510   7.8445   21.600   11.070   13.386   11.117   38.019   12.544   31.102   12.227 6.917892 17.51728 
1 1 1   10   20   29 o   50.711   8.1280   35.313   8.0686   32.137   11.397   38.503   11.424   47.677   11.962   53.746   11.007 -6.069302 16.25594 
1 1 1   10   20   30 o   44.723   8.6415   28.980   8.0565   33.759   11.451   24.296   11.337   49.245   11.769   40.202   12.656 9.043255 17.28295 
1 1 1   10   20   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   10   21    0 f   31.654   15.824   19.058   12.111   19.058   12.111   19.058   12.111   31.654   15.824   31.654   15.824 0.000000 0.000000 
1 1 1   10   21    1 o   61.705   7.3605   47.728   8.8321   42.187   12.298   53.631   12.692   56.842   11.217   66.568   9.5330 -9.726048 14.72091 
1 1 1   10   21    2 o   31.661   9.0245   13.055   8.8119   10.483   12.185   15.875   12.759   29.860   12.401   33.462   13.114 -3.601978 18.04903 
1 1 1   10   21    3 o   35.779   9.2372   18.733   8.9017   23.722   12.272   13.192   12.932   39.862   13.207   31.695   12.918 8.166458 18.47437 
1 1 1   10   21    4 o   40.197   8.8777   23.727   8.8155   33.498   12.011   12.318   12.979   49.217   12.239   31.177   12.863 18.04025 17.75534 
1 1 1   10   21    5 o   35.882   8.6277   17.300   8.7546   29.681   11.931   2.8587   12.886   45.673   12.641   26.090   11.745 19.58369 17.25549 
1 1 1   10   21    6 o   27.500   8.4122   6.1642   8.6618   10.303   11.878   1.4634   12.659   29.676   12.279   25.325   11.501 4.351324 16.82432 
1 1 1   10   21    7 o   37.498   9.3004   21.003   8.6850   22.995   12.018   18.824   12.565   39.347   13.069   35.648   13.236 3.698700 18.60081 
1 1 1   10   21    8 o   40.149   9.3902   24.329   8.7839   25.237   12.151   23.335   12.712   41.174   13.119   39.123   13.438 2.050880 18.78038 
1 1 1   10   21    9 o   48.946   9.0673   34.523   9.0014   35.954   12.465   32.964   13.012   50.678   12.386   47.213   13.246 3.465416 18.13454 
1 1 1   10   21   10 o   33.510   8.9619   15.349   8.9356   24.096   12.378   5.8302   12.912   39.727   13.264   27.294   12.055 12.43346 17.92381 
1 1 1   10   21   11 o   29.081   8.7973   9.4538   9.1047   8.0543   12.652   10.957   13.112   28.213   12.206   29.949   12.673 -1.735743 17.59461 
1 1 1   10   21   12 o   22.065   7.4285  -6.7981   9.0602 -10.2964   12.672  -3.1396   12.959   20.808   10.053   23.322   10.939 -2.514112 14.85694 
1 1 1   10   21   13 o   22.575   7.5349  -5.0673   9.0075   0.0240   12.699 -10.2230   12.779   24.289   11.201   20.861   10.082 3.427523 15.06980 
1 1 1   10   21   14 o   45.151   9.4365   31.556   9.2475   26.365   12.886   37.068   13.279   40.623   13.533   49.679   13.155 -9.055687 18.87308 
1 1 1   10   21   15 f   35.450   9.4818   19.951   9.2302   18.004   12.839   22.034   13.279   34.052   13.194   36.848   13.621 -2.795986 18.96368 
1 1 1   10   21   16 o   61.449   8.0453   50.806   9.6389   55.205   13.519   46.257   13.746   65.780   10.276   57.118   12.382 8.661854 16.09065 
1 1 1   10   21   17 o   43.270   9.7284   29.918   9.4861   27.679   13.233   32.284   13.606   41.494   13.714   45.045   13.802 -3.551262 19.45686 
1 1 1   10   21   18 o   37.240   9.7350   22.593   9.7046   25.384   13.453   19.565   14.013   39.506   13.800   34.974   13.735 4.531857 19.46998 
1 1 1   10   21   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0    0 o  137.761   3.2076  190.477   8.8165  191.381   12.485  189.579   12.452  138.089   4.5314  137.434   4.5410 0.000000 0.000000 
1 1 1   11    0    1 o   44.826   6.1151   23.509   4.5440   29.860   6.1760   16.012   6.7096   53.662   5.8778   35.989   10.725 0.000000 0.000000 
1 1 1   11    0    2 o   89.076   2.8333   80.668   4.9667   92.614   6.9366   68.100   7.1148   96.006   3.6239   82.146   4.3565 0.000000 0.000000 
1 1 1   11    0    3 o  120.043   2.3613  144.254   5.6466  141.007   7.6933  148.045   8.3137  118.587   3.2491  121.499   3.4274 0.000000 0.000000 
1 1 1   11    0    4 o   22.103   7.4182   6.3108   4.5456   11.722   6.1937  -0.0065   6.6922   29.291   11.238   14.915   9.6863 0.000000 0.000000 
1 1 1   11    0    5 o   96.660   2.5797   93.889   4.9618   93.961   6.8097   93.807   7.2446   96.715   3.5308   96.606   3.7620 0.000000 0.000000 
1 1 1   11    0    6 o  103.871   2.5243  108.304   5.2070  108.007   7.0353  108.663   7.7432  103.733   3.3991  104.009   3.7329 0.000000 0.000000 
1 1 1   11    0    7 o   70.543   3.3462   50.700   4.6362   52.328   6.2257   48.673   6.9464   71.913   4.3619   69.173   5.0756 0.000000 0.000000 
1 1 1   11    0    8 o  121.579   2.3087  148.274   5.5923  149.194   7.6688  147.229   8.1725  121.995   3.1478  121.164   3.3783 0.000000 0.000000 
1 1 1   11    0    9 o  125.178   2.3426  157.024   5.8094  156.441   7.7377  157.777   8.7950  124.931   3.1010  125.424   3.5122 0.000000 0.000000 
1 1 1   11    0   10 o  305.140   3.4381  932.963   20.970  936.277   29.600  929.623   29.712  305.687   4.8442  304.593   4.8802 0.000000 0.000000 
1 1 1   11    0   11 o   60.789   3.7503   37.831   4.4739   37.696   6.0522   37.994   6.6430   60.735   5.0501   60.843   5.5458 0.000000 0.000000 
1 1 1   11    0   12 o   87.282   2.7848   78.012   4.7081   83.255   6.1261   70.447   7.3584   91.028   3.3751   83.536   4.4306 0.000000 0.000000 
1 1 1   11    0   13 o  312.649   3.5126  977.675   21.911  949.198   29.926  1010.58   32.169  307.762   4.8646  317.536   5.0684 0.000000 0.000000 
1 1 1   11    0   14 o  113.382   2.3915  128.643   5.3489  126.796   7.0229  131.195   8.2544  112.440   3.1283  114.324   3.6181 0.000000 0.000000 
1 1 1   11    0   15 o  130.041   2.2753  170.127   5.8460  173.898   7.7703  165.207   8.8742  131.736   2.9525  128.346   3.4627 0.000000 0.000000 
1 1 1   11    0   16 o  105.038   2.4358  110.214   4.9635  108.456   6.2975  113.097   8.0648  103.981   3.0339  106.095   3.8115 0.000000 0.000000 
1 1 1   11    0   17 o  127.020   2.2683  162.327   5.6503  164.905   7.3597  158.627   8.8180  128.287   2.8717  125.753   3.5121 0.000000 0.000000 
1 1 1   11    0   18 o  135.025   2.2591  183.414   6.0023  186.851   7.8819  178.670   9.2609  136.567   2.8886  133.483   3.4741 0.000000 0.000000 
1 1 1   11    0   19 o   64.734   3.4688   42.562   4.2284   42.282   5.2360   43.087   7.1694   64.606   4.0858   64.861   5.6068 0.000000 0.000000 
1 1 1   11    0   20 o   35.293   6.9844   14.349   3.9988   13.165   4.7865   17.085   7.2758   33.597   8.2329   36.989   11.285 0.000000 0.000000 
1 1 1   11    0   21 f   87.736   2.7190   78.094   4.4704   79.311   5.4914   75.702   7.6975   88.866   3.0980   86.605   4.4693 0.000000 0.000000 
1 1 1   11    0   22 o  102.232   2.4773  105.310   4.7861  106.041   5.9045  103.908   8.1726  102.826   2.8761  101.637   4.0342 0.000000 0.000000 
1 1 1   11    0   23 o  190.471   2.4372  361.566   9.1708  351.471   12.014  375.664   14.197  187.322   3.2088  193.620   3.6691 0.000000 0.000000 
1 1 1   11    0   24 o  111.228   2.3788  122.803   5.0020  120.028   6.1242  128.365   8.6695  109.417   2.8026  113.038   3.8445 0.000000 0.000000 
1 1 1   11    0   25 o   79.975   2.9504   64.727   4.3061   64.973   5.1634   64.165   7.8033   80.380   3.2231   79.570   4.9428 0.000000 0.000000 
1 1 1   11    0   26 o   86.365   3.0586   74.391   5.1833   70.333   6.7197   80.353   8.1448   83.518   4.0431   89.212   4.5907 0.000000 0.000000 
1 1 1   11    0   27 o  152.647   2.3267  234.831   6.9352  239.894   8.9632  227.278   10.947  154.750   2.8983  150.543   3.6406 0.000000 0.000000 
1 1 1   11    0   28 o   46.725   4.7835   20.228   3.8797   17.555   4.4702   28.390   7.8107   41.519   5.3801   51.932   7.9110 0.000000 0.000000 
1 1 1   11    0   29 o   39.534   6.5390   18.466   3.7881   18.851   4.3422   17.241   7.7495   42.420   5.2501   36.648   11.978 0.000000 0.000000 
1 1 1   11    0   30 o   92.989   4.0173   87.001   6.4831   86.282   7.5204   89.084   12.792   92.551   4.0799   93.428   6.9217 0.000000 0.000000 
1 1 1   11    0   31 o   89.071   2.9545   78.956   5.1619   74.337   6.6710   85.848   8.1490   85.892   3.9006   92.250   4.4387 0.000000 0.000000 
1 1 1   11    0   32 o  183.582   2.3849  337.404   8.6450  335.530   11.365  339.978   13.318  183.007   3.1071  184.157   3.6189 0.000000 0.000000 
1 1 1   11    0   33 o   58.457   3.7745   34.500   3.6988   33.946   4.2323   36.289   7.6105   57.875   3.6872   59.039   6.5874 0.000000 0.000000 
1 1 1   11    0   34 o  225.006   2.6836  507.103   12.016  504.002   16.230  510.866   17.876  224.267   3.6206  225.744   3.9620 0.000000 0.000000 
1 1 1   11    0   35 o  102.941   2.4075  105.975   4.4870  105.336   5.3197  107.549   8.3530  102.499   2.5987  103.382   4.0534 0.000000 0.000000 
1 1 1   11    0   36 o  117.229   2.2534  138.661   4.9792  140.283   6.1269  135.507   8.5451  118.312   2.5920  116.146   3.6868 0.000000 0.000000 
1 1 1   11    0   37 o   84.504   2.5527   66.795   3.8477   61.155   4.4496   83.512   7.6608   78.009   2.8604   90.999   4.2288 0.000000 0.000000 
1 1 1   11    0   38 o   19.846   7.4686   5.0576   3.5283   4.1449   4.0749   7.7920   7.0528   16.833   8.9885   22.859   11.930 0.000000 0.000000 
1 1 1   11    0   39 o   29.810   6.4950   13.068   3.5432   15.197   4.0865   6.6205   7.1118   38.200   5.5450   21.419   11.747 0.000000 0.000000 
1 1 1   11    0   40 o   72.253   3.0556   55.529   3.7575   58.403   4.3904   47.659   7.2649   76.219   2.8891   68.287   5.3851 0.000000 0.000000 
1 1 1   11    0   41 o   91.237   2.4467   83.920   4.1187   84.246   4.9688   83.203   7.3633   91.623   2.7168   90.851   4.0700 0.000000 0.000000 
1 1 1   11    0   42 o  161.140   2.2138  260.394   7.0350  261.047   9.2388  259.494   10.853  161.411   2.8639  160.868   3.3766 0.000000 0.000000 
1 1 1   11    0   43 o   54.455   3.6767   28.483   3.6152   25.693   4.2475   35.818   6.8867   50.083   4.3012   58.827   5.9641 0.000000 0.000000 
1 1 1   11    0   44 o   78.947   2.6190   62.651   3.8371   62.299   4.6482   63.404   6.7985   78.717   2.9616   79.177   4.3203 0.000000 0.000000 
1 1 1   11    0   45 o  110.957   2.1908  125.115   4.6843  129.938   5.9635  117.345   7.5694  113.847   2.6221  108.067   3.5103 0.000000 0.000000 
1 1 1   11    0   46 f   54.788   3.6283   31.369   3.5483   32.056   4.2520   29.794   6.4395   56.174   3.8205   53.402   6.1694 0.000000 0.000000 
1 1 1   11    0   47 o   74.431   2.7727   55.122   3.7789   53.803   4.5120   58.220   6.9157   73.100   3.0982   75.762   4.5992 0.000000 0.000000 
1 1 1   11    0   48 o   34.399   6.0966   11.997   3.4654   8.3517   4.0965   21.171   6.4981   25.023   8.9761   43.775   8.2526 0.000000 0.000000 
1 1 1   11    0   49 o  187.775   2.3711  353.728   8.8517  354.657   11.934  352.591   13.198  188.078   3.1746  187.473   3.5228 0.000000 0.000000 
1 1 1   11    0   50 o  183.508   2.3336  337.784   8.5121  338.079   11.460  337.420   12.713  183.626   3.1225  183.389   3.4689 0.000000 0.000000 
1 1 1   11    0   51 o  142.128   2.1365  202.712   5.9622  203.055   7.7500  202.214   9.3323  142.317   2.7250  141.939   3.2914 0.000000 0.000000 
1 1 1   11    0   52 f   54.477   3.6623   30.491   3.5726   30.280   4.2569   30.993   6.5704   54.516   3.9457   54.439   6.1709 0.000000 0.000000 
1 1 1   11    0   53 o   90.489   2.4209   82.706   4.1194   83.223   5.0592   81.689   7.0961   91.018   2.7850   89.959   3.9606 0.000000 0.000000 
1 1 1   11    0   54 o   65.847   3.1203   45.280   3.7308   47.192   4.5228   41.210   6.5993   68.362   3.3248   63.331   5.2812 0.000000 0.000000 
1 1 1   11    0   55 o   30.181   6.2543   9.2228   3.4515   4.7675   4.0821   20.396   6.4644   17.794   9.1259   42.567   8.5546 0.000000 0.000000 
1 1 1   11    0   56 o  104.550   2.2563  109.422   4.5231  108.128   5.6453  111.743   7.5590  103.768   2.7243  105.332   3.5973 0.000000 0.000000 
1 1 1   11    0   57 o   52.683   3.8198   28.884   3.6704   28.912   4.4560   28.825   6.4730   53.119   4.2475   52.248   6.3500 0.000000 0.000000 
1 1 1   11    0   58 o   61.383   3.3846   39.243   3.8229   40.411   4.6812   36.904   6.6238   63.100   3.7366   59.665   5.6445 0.000000 0.000000 
1 1 1   11    0   59 o  184.470   2.3802  342.151   8.7438  343.549   11.890  340.504   12.903  184.921   3.2171  184.018   3.5088 0.000000 0.000000 
1 1 1   11    0   60 o   18.730   7.3497   4.5660   3.8634   3.0173   4.7762   7.4971   6.5706   15.486   9.1531   21.973   11.502 0.000000 0.000000 
1 1 1   11    0   61 o   16.538   7.0261   2.5256   4.0024   0.6790   5.0098   5.7840   6.6548   13.276   8.5361   19.800   11.162 0.000000 0.000000 
1 1 1   11    0   62 o   82.446   2.7856   69.677   4.4133   71.935   5.6174   66.034   7.1337   84.387   3.3397   80.506   4.4593 0.000000 0.000000 
1 1 1   11    0   63 o   15.212   6.7955   1.7441   4.2215   1.8616   5.4511   1.5682   6.6729   14.760   9.2319   15.663   9.9742 0.000000 0.000000 
1 1 1   11    0   64 o   17.714   7.1876   4.2176   4.2707   6.5020   5.4181   0.4696   6.9400   20.347   10.496   15.081   9.8222 0.000000 0.000000 
1 1 1   11    0   65 o   59.481   3.9692   36.296   4.5542   33.764   5.8148   40.313   7.3248   56.969   5.1842   61.992   6.0118 0.000000 0.000000 
1 1 1   11    0   66 o   49.183   5.4004   27.981   4.4264   31.514   5.6140   22.177   7.1961   54.949   5.1946   43.418   9.4697 0.000000 0.000000 
1 1 1   11    0   67 o  122.578   2.3630  152.868   5.6855  158.902   7.4788  144.606   8.7511  125.590   2.9812  119.567   3.6671 0.000000 0.000000 
1 1 1   11    0   68 o   84.980   2.8380   73.300   4.6689   72.607   5.9401   74.420   7.5518   84.625   3.5229   85.336   4.4504 0.000000 0.000000 
1 1 1   11    0   69 o   25.806   7.1535   10.575   4.1374   13.372   5.0624   4.9489   7.1799   32.815   8.9381   18.798   11.171 0.000000 0.000000 
1 1 1   11    0   70 o   25.178   8.0390   8.2065   4.2294   5.2470   5.0494   15.164   7.7421   18.347   9.9451   32.010   12.633 0.000000 0.000000 
1 1 1   11    0   71 o   29.368   7.7632   12.349   4.1385   12.561   4.9563   11.862   7.5213   31.527   9.0737   27.208   12.599 0.000000 0.000000 
1 1 1   11    0   72 o   46.680   5.0826   22.618   4.1293   20.669   4.9019   27.380   7.6627   43.853   5.7455   49.508   8.3856 0.000000 0.000000 
1 1 1   11    0   73 o   22.391   7.4497   3.2839   4.3815  -2.3836   5.2263   16.688   8.0374   11.171   7.6657   33.611   12.776 0.000000 0.000000 
1 1 1   11    0   74 f   18.405   7.4423   3.9356   5.0929   8.7049   6.3216  -4.8851   8.5970   23.127   11.453   13.682   9.5064 0.000000 0.000000 
1 1 1   11    0   75 o   18.591   8.2768   3.7437   6.1209   4.4889   7.4577   2.2055   10.714   18.383   11.157   18.800   12.228 0.000000 0.000000 
1 1 1   11    0   76 o   66.188   7.0457   47.100   9.1397   47.100   9.1397   47.100   9.1397   66.188   7.0457   66.188   7.0457 0.000000 0.000000 
1 1 1   11    0   77 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    0   82 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1    0 o  110.401   2.3934  122.415   5.2681  126.532   7.3698  118.115   7.5333  112.316   3.2870  108.486   3.4799 0.000000 0.000000 
1 1 1   11    1    1 o  106.711   1.7521  113.720   3.7344  117.852   5.4559  110.078   5.1223  108.530   2.5135  104.891   2.4417 3.638947 3.504248 
1 1 1   11    1    2 o   94.696   1.8968   89.729   3.5924   89.212   5.0772   90.246   5.0837   94.423   2.6885   94.969   2.6765 -0.5458221 3.793673 
1 1 1   11    1    3 o  283.138   2.2770  802.388   12.894  800.733   18.205  804.053   18.265  282.845   3.2181  283.431   3.2221 -0.5854187 4.553933 
1 1 1   11    1    4 o  115.944   1.6889  134.491   3.9161  136.268   5.5576  132.738   5.5191  116.705   2.3810  115.183   2.3958 1.521935 3.377732 
1 1 1   11    1    5 o  208.020   1.8067  432.973   7.5166  433.488   10.653  432.462   10.607  208.143   2.5591  207.896   2.5511 0.2460632 3.613420 
1 1 1   11    1    6 o  237.543   1.9785  564.670   9.3995  562.754   13.274  566.596   13.312  237.139   2.7988  237.947   2.7972 -0.8081970 3.956981 
1 1 1   11    1    7 o  249.366   2.0560  622.058   10.250  632.459   14.729  612.291   14.274  251.385   2.9296  247.347   2.8855 4.037613 4.111974 
1 1 1   11    1    8 o  224.306   1.9017  503.478   8.5311  502.089   12.018  504.889   12.112  223.994   2.6828  224.617   2.6961 -0.6228943 3.803427 
1 1 1   11    1    9 o  296.661   2.3691  881.085   14.057  880.799   19.876  881.372   19.882  296.612   3.3506  296.709   3.3504 -0.9655762E-01 4.738299 
1 1 1   11    1   10 o  156.941   1.6180  246.182   5.0744  240.433   7.0060  252.525   7.3595  155.017   2.2598  158.865   2.3163 -3.848083 3.235983 
1 1 1   11    1   11 o   42.959   3.6779   18.540   3.1549   19.394   4.4135   17.647   4.5115   43.977   5.0180   41.941   5.3784 2.035606 7.355757 
1 1 1   11    1   12 o  186.224   1.7071  347.004   6.3578  349.719   9.0402  344.346   8.9433  186.944   2.4179  185.503   2.4105 1.441269 3.414208 
1 1 1   11    1   13 o  120.772   1.6766  145.833   4.0479  141.745   5.6227  150.230   5.8322  119.017   2.3622  122.527   2.3800 -3.509804 3.353196 
1 1 1   11    1   14 o  146.856   1.7165  215.607   5.0091  217.692   7.5396  213.959   6.7021  147.485   2.5561  146.227   2.2917 1.258621 3.432954 
1 1 1   11    1   15 o  311.965   2.4782  974.647   15.462  978.824   21.965  970.544   21.770  312.626   3.5130  311.303   3.4965 1.322906 4.956494 
1 1 1   11    1   16 o  140.331   1.5860  197.033   4.4511  198.383   6.3362  195.717   6.2543  140.805   2.2500  139.856   2.2360 0.9487305 3.172076 
1 1 1   11    1   17 o   76.639   2.0611   58.794   3.1589   58.635   4.4369   58.958   4.4985   76.534   2.8987   76.744   2.9308 -0.2092133 4.122142 
1 1 1   11    1   18 o  150.791   1.5858  227.531   4.7820  230.806   6.7634  224.258   6.7622  151.876   2.2266  149.705   2.2585 2.171310 3.171533 
1 1 1   11    1   19 o  118.488   1.6174  140.431   3.8314  135.199   5.3653  145.876   5.4733  116.236   2.3079  120.740   2.2666 -4.504257 3.234794 
1 1 1   11    1   20 o  160.993   1.6030  259.252   5.1599  254.699   7.1962  264.069   7.4027  159.539   2.2553  162.446   2.2785 -2.906906 3.205933 
1 1 1   11    1   21 o   40.541   3.5214   16.539   2.8414   14.642   4.0110   18.450   4.0258   38.192   5.2510   42.889   4.6933 -4.696205 7.042755 
1 1 1   11    1   22 o   52.604   2.8013   27.909   2.9003   21.906   4.0473   34.246   4.1582   46.741   4.3295   58.467   3.5560 -11.72622 5.602678 
1 1 1   11    1   23 o  108.573   1.6286  117.926   3.5357  115.288   4.9404  120.695   5.0622  107.330   2.3015  109.817   2.3048 -2.487595 3.257180 
1 1 1   11    1   24 o  113.593   1.5912  128.545   3.6054  137.332   5.3413  121.192   4.8866  117.141   2.2799  110.045   2.2203 7.096344 3.182355 
1 1 1   11    1   25 o  202.339   1.7663  409.753   7.1469  405.726   10.014  413.932   10.203  201.327   2.4871  203.351   2.5086 -2.024048 3.532541 
1 1 1   11    1   26 o   44.869   3.0909   20.269   2.7551   17.493   3.8810   23.090   3.9118   41.751   4.6478   47.987   4.0760 -6.235764 6.181858 
1 1 1   11    1   27 o   84.817   1.8199   72.081   3.0840   68.720   4.3770   75.395   4.3461   82.850   2.6416   86.785   2.5039 -3.935669 3.639719 
1 1 1   11    1   28 o  246.328   2.0303  607.602   10.002  610.058   14.206  605.187   14.085  246.821   2.8778  245.835   2.8647 0.9858704 4.060633 
1 1 1   11    1   29 o   68.536   2.6873   47.524   3.6345   50.253   4.8496   44.028   5.4895   70.817   3.4240   66.255   4.1427 4.562004 5.374537 
1 1 1   11    1   30 o  177.279   1.6446  314.475   5.8299  308.483   8.1504  320.752   8.3423  175.551   2.3214  179.007   2.3302 -3.456207 3.289139 
1 1 1   11    1   31 o  267.928   2.1723  719.160   11.641  716.638   16.421  721.708   16.504  267.456   3.0698  268.400   3.0745 -0.9436646 4.344699 
1 1 1   11    1   32 o  104.347   1.7478  109.240   3.5784  107.853   5.6175  110.187   4.6422  103.775   2.7066  104.918   2.2123 -1.142685 3.495673 
1 1 1   11    1   33 o   65.148   2.0686   42.527   2.6945   41.543   3.8215   43.500   3.7999   64.397   2.9671   65.899   2.8831 -1.502029 4.137139 
1 1 1   11    1   34 o   95.462   1.6069   91.219   3.0678   91.771   4.3582   90.676   4.3191   95.748   2.2759   95.176   2.2690 0.5727005 3.213720 
1 1 1   11    1   35 o   99.355   1.5902   98.813   3.1599   99.882   4.4844   97.759   4.4532   99.888   2.2447   98.821   2.2531 1.067261 3.180475 
1 1 1   11    1   36 o  108.494   1.5411  117.802   3.3434  120.756   4.7696  114.949   4.6879  109.831   2.1713  107.157   2.1874 2.674347 3.082118 
1 1 1   11    1   37 o  112.754   1.7173  127.423   3.8479  126.263   5.7643  128.356   5.1679  112.282   2.5669  113.227   2.2821 -0.9447479 3.434690 
1 1 1   11    1   38 o  120.107   1.4941  144.197   3.5861  149.703   5.1999  139.203   4.9523  122.290   2.1261  117.925   2.0998 4.365089 2.988176 
1 1 1   11    1   39 o   47.793   2.6291   22.979   2.5063   24.366   3.4969   21.513   3.5941   49.288   3.5474   46.299   3.8814 2.989216 5.258260 
1 1 1   11    1   40 o  103.040   1.5648  106.119   3.2215  112.992   4.6575   99.816   4.4605  106.234   2.1921   99.846   2.2337 6.388474 3.129661 
1 1 1   11    1   41 o   69.640   1.9199   48.540   2.6671   43.906   3.7092   53.501   3.8379   66.197   2.8016   73.082   2.6258 -6.884247 3.839736 
1 1 1   11    1   42 o  102.572   1.6132  105.293   3.2985  104.687   4.4797  106.010   4.8749  102.256   2.1904  102.889   2.3690 -0.6336517 3.226496 
1 1 1   11    1   43 o  234.460   1.9419  550.727   9.1049  545.372   12.769  556.266   12.986  233.302   2.7366  235.617   2.7558 -2.315216 3.883713 
1 1 1   11    1   44 o   95.480   1.5704   91.240   2.9981   88.659   4.1890   93.950   4.2927   94.096   2.2259   96.864   2.2158 -2.767838 3.140794 
1 1 1   11    1   45 o   83.622   1.6871   70.018   2.8204   72.905   4.0201   67.219   3.9580   85.321   2.3558   81.923   2.4157 3.397614 3.374253 
1 1 1   11    1   46 o   55.186   2.3124   30.548   2.5518   29.802   3.5942   31.306   3.6237   54.506   3.2971   55.867   3.2432 -1.361088 4.624811 
1 1 1   11    1   47 o  150.747   1.5041  227.571   4.5349  228.395   6.4259  226.753   6.4008  151.019   2.1275  150.475   2.1269 0.5440063 3.008298 
1 1 1   11    1   48 o   93.153   1.5904   86.934   2.9626   88.176   4.1771   85.677   4.2025   93.824   2.2260   92.482   2.2721 1.342110 3.180802 
1 1 1   11    1   49 o   73.526   1.8780   54.197   2.7544   54.226   3.7615   54.163   4.0443   73.554   2.5570   73.498   2.7513 0.5599213E-01 3.756062 
1 1 1   11    1   50 o   92.120   1.5778   85.042   2.9059   82.546   4.1152   87.525   4.1040   90.768   2.2669   93.472   2.1953 -2.703171 3.155626 
1 1 1   11    1   51 o   32.865   3.7159   10.922   2.4415   11.190   3.4397   10.650   3.4662   33.277   5.1684   32.453   5.3404 0.8240204 7.431770 
1 1 1   11    1   52 o   35.894   3.4502   13.040   2.4611   11.240   3.4447   14.918   3.5177   33.336   5.1665   38.452   4.5741 -5.115883 6.900393 
1 1 1   11    1   53 o   61.446   2.1414   37.989   2.6233   34.443   3.7028   41.562   3.7171   58.550   3.1621   64.342   2.8885 -5.791412 4.282785 
1 1 1   11    1   54 o   78.133   1.7692   61.238   2.7634   58.671   3.8863   63.863   3.9300   76.474   2.5410   79.793   2.4626 -3.319702 3.538490 
1 1 1   11    1   55 f   88.742   1.6740   78.957   2.9703   76.470   4.1676   81.524   4.2345   87.320   2.3864   90.164   2.3482 -2.843353 3.347982 
1 1 1   11    1   56 f   98.928   1.5890   98.149   3.1437   96.405   4.4262   99.924   4.4659   98.040   2.2573   99.816   2.2371 -1.776024 3.178037 
1 1 1   11    1   57 o   80.326   1.7848   64.790   2.8667   62.995   4.0449   66.601   4.0634   79.204   2.5535   81.448   2.4945 -2.243561 3.569661 
1 1 1   11    1   58 o   26.671   4.8862   7.6070   2.6325   8.1406   3.7308   7.0780   3.7150   27.580   6.7981   25.762   7.0203 1.817171 9.772334 
1 1 1   11    1   59 o   77.692   1.8911   60.727   2.9360   58.261   4.1731   63.144   4.1315   76.118   2.7412   79.265   2.6061 -3.147003 3.782298 
1 1 1   11    1   60 o   62.498   2.3251   39.359   2.9010   36.138   4.0313   42.818   4.1777   59.836   3.3687   65.160   3.2057 -5.324036 4.650239 
1 1 1   11    1   61 o   96.490   1.7183   93.628   3.3147   94.844   4.6422   92.363   4.7344   97.138   2.3895   95.843   2.4699 1.295776 3.436581 
1 1 1   11    1   62 o   73.596   2.1350   54.669   3.1398   51.794   4.4204   57.597   4.4606   71.627   3.0857   75.564   2.9515 -3.936722 4.270011 
1 1 1   11    1   63 o   72.823   2.1817   53.611   3.1758   51.939   4.5120   55.253   4.4709   71.682   3.1472   73.965   3.0223 -2.282707 4.363387 
1 1 1   11    1   64 o   99.978   1.7752  100.683   3.5491  101.382   4.9894   99.967   5.0495  100.336   2.4864   99.620   2.5344 0.7162247 3.550383 
1 1 1   11    1   65 o   49.662   3.2251   25.316   3.1553   19.954   4.3575   31.225   4.5749   44.018   4.9497   55.306   4.1360 -11.28783 6.450296 
1 1 1   11    1   66 o  124.087   1.6552  155.070   4.1072  154.094   5.7551  156.082   5.8634  123.695   2.3263  124.479   2.3552 -0.7842026 3.310387 
1 1 1   11    1   67 o   32.056   4.8344   11.308   3.0085   10.061   4.3113   12.492   4.2001   30.147   7.2323   33.965   6.4172 -3.817968 9.668854 
1 1 1   11    1   68 o   51.262   3.0104   26.974   3.0760   29.817   4.3923   24.237   4.3091   53.970   4.0692   48.554   4.4374 5.416889 6.020742 
1 1 1   11    1   69 o   82.548   2.0146   68.932   3.3227   73.198   4.7511   64.847   4.6487   85.066   2.7926   80.029   2.9044 5.036491 4.029131 
1 1 1   11    1   70 o   56.971   2.7393   33.147   3.1196   34.006   4.3837   32.267   4.4404   57.742   3.7959   56.200   3.9505 1.541916 5.478620 
1 1 1   11    1   71 o   64.019   2.4258   41.685   3.0950   46.443   4.4415   37.194   4.3152   67.615   3.2844   60.423   3.5708 7.191425 4.851604 
1 1 1   11    1   72 o   19.629   5.3200   3.2149   2.9299   3.0918   4.1985   3.3318   4.0905   19.536   7.5501   19.722   7.4970 -0.1859932 10.63997 
1 1 1   11    1   73 o   77.232   2.1901   60.539   3.3794   56.904   4.6911   64.460   4.8726   74.810   3.1353   79.654   3.0586 -4.844170 4.380127 
1 1 1   11    1   74 o   43.873   4.1412   20.384   3.6070   17.750   5.1162   22.987   5.0861   40.883   6.2572   46.864   5.4265 -5.981461 8.282421 
1 1 1   11    1   75 o   94.912   2.5018   92.032   4.7472   94.763   6.7081   89.292   6.7189   96.355   3.4810   93.469   3.5942 2.885368 5.003524 
1 1 1   11    1   76 o   81.511   6.5119   71.351   10.616   71.351   10.616  ?   ?    81.511   6.5119  ?   ?       ?      ? 
1 1 1   11    1   77 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    1   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2    0 o  260.378   3.0182  679.118   15.708  685.465   22.200  672.756   22.227  261.600   4.2457  259.157   4.2910 0.000000 0.000000 
1 1 1   11    2    1 o  144.339   1.6153  208.334   4.6618  203.489   6.5050  213.450   6.6842  142.615   2.2806  146.063   2.2881 -3.448502 3.230594 
1 1 1   11    2    2 o  174.807   1.6721  305.666   5.8450  310.229   8.3482  301.278   8.1864  176.086   2.3705  173.528   2.3588 2.558319 3.344137 
1 1 1   11    2    3 o   70.614   2.4723   50.193   3.4483   51.797   4.5741   48.081   5.2483   71.935   3.1793   69.293   3.7870 2.642876 4.944682 
1 1 1   11    2    4 o  360.975   2.8305  1304.93   20.433  1315.67   29.117  1294.52   28.682  362.435   4.0168  359.515   3.9890 2.920380 5.660994 
1 1 1   11    2    5 o  295.973   2.3706  876.969   14.032  878.703   19.913  875.259   19.777  296.262   3.3607  295.683   3.3443 0.5795898 4.741201 
1 1 1   11    2    6 o  131.956   1.7448  174.843   4.5670  169.139   6.8513  179.404   6.1268  130.007   2.6350  133.906   2.2877 -3.898788 3.489529 
1 1 1   11    2    7 o  213.077   1.8401  454.332   7.8417  455.898   11.136  452.791   11.044  213.441   2.6086  212.713   2.5961 0.7277069 3.680286 
1 1 1   11    2    8 o   58.491   2.6961   34.257   3.1536   33.615   4.4201   34.923   4.5007   57.933   3.8149   59.049   3.8110 -1.116611 5.392273 
1 1 1   11    2    9 o  146.163   1.6142  213.629   4.7166  217.992   6.7947  209.572   6.5524  147.602   2.3017  144.724   2.2638 2.877350 3.228395 
1 1 1   11    2   10 o  278.327   2.2452  775.568   12.498  775.667   17.683  775.470   17.668  278.345   3.1764  278.310   3.1741 0.3500366E-01 4.490498 
1 1 1   11    2   11 o   95.321   1.7894   90.945   3.4107   91.997   4.7951   89.868   4.8524   95.879   2.5006   94.762   2.5603 1.117592 3.578855 
1 1 1   11    2   12 o  121.691   1.7495  148.711   4.2133  151.958   5.6024  144.485   6.3925  123.233   2.2731  120.150   2.6602 3.082237 3.499099 
1 1 1   11    2   13 o   87.557   2.2730   77.072   3.9489   88.882   5.6159   65.524   5.5537   94.226   2.9800   80.888   3.4329 13.33748 4.545946 
1 1 1   11    2   14 o  420.840   3.2790  1775.60   27.597  1765.02   38.791  1786.45   39.271  419.574   4.6226  422.106   4.6518 -2.532623 6.558062 
1 1 1   11    2   15 f  140.423   1.7278  198.941   4.8109  214.913   6.5713  180.493   7.0624  146.554   2.2419  134.291   2.6295 12.26328 3.455531 
1 1 1   11    2   16 o  116.278   1.6093  135.210   3.7413  130.891   5.2214  139.767   5.3634  114.371   2.2827  118.186   2.2690 -3.814705 3.218569 
1 1 1   11    2   17 o  140.407   1.5748  197.254   4.4220  195.119   6.2332  199.417   6.2743  139.641   2.2318  141.172   2.2222 -1.530197 3.149509 
1 1 1   11    2   18 o  156.245   1.5860  244.245   4.9556  248.832   7.0548  239.777   6.9626  157.693   2.2369  154.797   2.2489 2.896179 3.171951 
1 1 1   11    2   19 o  101.639   1.6990  103.385   3.4530  105.870   4.8972  100.928   4.8696  102.854   2.3806  100.424   2.4245 2.430603 3.397905 
1 1 1   11    2   20 o   87.891   1.8028   77.233   3.1672   74.259   4.3971   80.440   4.5659   86.135   2.5525   89.648   2.5466 -3.513687 3.605564 
1 1 1   11    2   21 o  161.079   1.5900  259.651   5.1223  261.397   7.2559  257.917   7.2323  161.619   2.2447  160.539   2.2525 1.080063 3.180050 
1 1 1   11    2   22 o  140.203   1.5391  196.593   4.3143  191.637   6.0141  201.847   6.1925  138.384   2.1730  142.022   2.1801 -3.638382 3.078113 
1 1 1   11    2   23 o  103.890   1.6083  107.988   3.3412  105.847   4.6808  110.213   4.7709  102.840   2.2758  104.940   2.2732 -2.099724 3.216586 
1 1 1   11    2   24 o   77.340   1.8981   59.841   2.9348   62.210   4.2102   57.602   4.0932   78.828   2.6705   75.852   2.6981 2.976486 3.796256 
1 1 1   11    2   25 o  158.160   1.5691  250.267   4.9624  246.459   6.9352  254.263   7.1038  156.928   2.2097  159.392   2.2284 -2.464127 3.138225 
1 1 1   11    2   26 o   67.200   2.1045   45.249   2.8247   42.417   3.9802   48.123   4.0096   65.078   3.0580   69.323   2.8920 -4.244774 4.208918 
1 1 1   11    2   27 o  105.836   1.5778  112.110   3.3395  110.405   4.7195  113.820   4.7261  105.029   2.2468  106.642   2.2159 -1.613190 3.155628 
1 1 1   11    2   28 o  154.595   1.5584  239.189   4.8183  237.098   6.7963  241.302   6.8320  153.915   2.2078  155.274   2.2000 -1.358871 3.116796 
1 1 1   11    2   29 o   64.957   2.1564   42.332   2.7962   39.567   3.9709   45.052   3.9382   62.846   3.1592   67.069   2.9359 -4.223255 4.312809 
1 1 1   11    2   30 o  197.458   1.7280  390.334   6.8240  391.722   9.6893  388.969   9.6123  197.806   2.4492  197.111   2.4383 0.6952667 3.455995 
1 1 1   11    2   31 o  104.411   1.5647  109.041   3.2661  105.588   4.5479  112.719   4.6935  102.705   2.2141  106.117   2.2115 -3.411713 3.129323 
1 1 1   11    2   32 o  194.704   1.7071  379.436   6.6463  385.306   9.5038  373.818   9.2983  196.176   2.4223  193.231   2.4060 2.945221 3.414110 
1 1 1   11    2   33 o  115.176   1.5754  133.130   3.6169  127.719   5.2690  137.951   4.9738  112.952   2.3324  117.401   2.1183 -4.448700 3.150766 
1 1 1   11    2   34 o  170.301   1.5893  290.227   5.4120  294.585   7.7568  286.093   7.5548  171.546   2.2609  169.057   2.2344 2.488632 3.178673 
1 1 1   11    2   35 o  190.661   1.8119  363.549   6.8401  360.621   9.0381  367.473   10.465  189.783   2.3812  191.540   2.7317 -1.757004 3.623852 
1 1 1   11    2   36 o  245.025   2.0110  601.460   9.8548  605.167   13.999  597.818   13.876  245.773   2.8479  244.277   2.8401 1.495834 4.022046 
1 1 1   11    2   37 o  152.462   1.8400  235.903   5.3999  220.941   8.7886  244.977   6.8442  148.492   2.9593  156.432   2.1876 -7.939926 3.680094 
1 1 1   11    2   38 o  120.588   1.4964  145.546   3.6087  144.174   5.0607  146.964   5.1473  120.010   2.1085  121.165   2.1241 -1.154854 2.992885 
1 1 1   11    2   39 o  120.399   1.5026  145.052   3.6170  147.717   5.1952  142.546   5.0388  121.471   2.1385  119.327   2.1113 2.143707 3.005109 
1 1 1   11    2   40 o  106.622   1.5248  113.815   3.2511  113.826   4.5592  113.803   4.6373  106.629   2.1379  106.616   2.1748 0.1309967E-01 3.049606 
1 1 1   11    2   41 o  145.888   1.5278  213.076   4.4575  212.774   6.2844  213.382   6.3236  145.784   2.1554  145.991   2.1658 -0.2075348 3.055508 
1 1 1   11    2   42 o   90.558   1.6513   82.011   2.9888   78.711   4.1395   85.605   4.3198   88.657   2.3346   92.458   2.3361 -3.801231 3.302624 
1 1 1   11    2   43 o  151.814   1.5301  230.736   4.6455  233.180   6.6163  228.360   6.5243  152.606   2.1678  151.021   2.1601 1.584808 3.060224 
1 1 1   11    2   44 o  128.766   1.5016  166.007   3.8670  166.711   5.4687  165.303   5.4688  129.039   2.1190  128.493   2.1280 0.5463867 3.003129 
1 1 1   11    2   45 o  106.167   1.5388  112.817   3.2662  117.016   4.6668  108.785   4.5728  108.104   2.1585  104.231   2.1936 3.873344 3.077507 
1 1 1   11    2   46 o  134.354   1.5046  180.734   4.0422  179.528   5.6566  181.993   5.7785  133.897   2.1123  134.810   2.1432 -0.9134827 3.009160 
1 1 1   11    2   47 o   52.502   2.4964   27.683   2.6208   28.201   3.6942   27.158   3.7187   52.999   3.4851   52.005   3.5753 0.9943962 4.992886 
1 1 1   11    2   48 o  147.983   1.5145  219.301   4.4820  222.687   6.3824  216.006   6.2955  149.110   2.1402  146.856   2.1434 2.254013 3.028972 
1 1 1   11    2   49 o  139.240   1.4957  194.189   4.1651  193.891   5.8837  194.489   5.8970  139.133   2.1144  139.347   2.1160 -0.2142181 2.991319 
1 1 1   11    2   50 f   91.329   1.6147   83.593   2.9485   84.503   4.1357   82.652   4.2049   91.837   2.2516   90.821   2.3150 1.016228 3.229380 
1 1 1   11    2   51 o   39.948   3.1597   16.121   2.5172   17.477   3.5537   14.755   3.5661   41.652   4.2659   38.243   4.6624 3.408588 6.319485 
1 1 1   11    2   52 o   26.419   4.5975   7.3526   2.4872   4.6803   3.4718   10.170   3.5650   21.687   7.0228   31.152   5.9353 -9.465576 9.194969 
1 1 1   11    2   53 o   54.034   2.4130   29.353   2.6019   32.061   3.7284   26.782   3.6327   56.473   3.3011   51.596   3.5203 4.877224 4.825952 
1 1 1   11    2   54 o   86.476   1.6910   74.998   2.9235   72.244   4.1171   77.798   4.1522   84.871   2.4255   88.081   2.3570 -3.209175 3.382079 
1 1 1   11    2   55 o   90.860   1.6511   82.774   2.9998   81.871   4.1905   83.725   4.2962   90.353   2.3189   91.367   2.3511 -1.013634 3.302259 
1 1 1   11    2   56 o   50.019   2.6585   25.276   2.6409   29.197   3.7868   21.562   3.6850   53.829   3.5174   46.209   3.9873 7.620140 5.317047 
1 1 1   11    2   57 o   35.525   3.8421   13.138   2.6248   10.580   3.6980   15.735   3.7261   31.663   6.0559   39.386   4.7302 -7.723207 7.684269 
1 1 1   11    2   58 o   62.325   2.2071   39.108   2.7505   39.444   3.8608   38.762   3.9195   62.602   3.0836   62.049   3.1584 0.5529327 4.414119 
1 1 1   11    2   59 f   28.650   4.8311   8.8212   2.7334   7.9412   3.8224   9.7420   3.9103   27.161   6.9955   30.138   6.6648 -2.976959 9.662169 
1 1 1   11    2   60 o   28.792   4.8955   8.9662   2.7877   8.2877   3.9565   9.6351   3.9285   27.676   7.1109   29.909   6.7304 -2.233154 9.790972 
1 1 1   11    2   61 o   18.202   5.0188   1.4023   2.8505  -1.6079   3.9642   4.6251   4.1018   14.541   6.5320   21.864   7.6216 -7.323241 10.03769 
1 1 1   11    2   62 o   19.417   5.2684   2.7691   2.9211   4.0698   4.1117   1.4437   4.1507   21.032   7.6005   17.802   7.2976 3.230270 10.53676 
1 1 1   11    2   63 o   30.614   5.1032   10.280   3.0766   10.435   4.3137   10.119   4.3893   30.879   7.1247   30.348   7.3082 0.5312195 10.20642 
1 1 1   11    2   64 o   27.951   5.1772   8.6635   3.0776   5.1049   4.4367   11.964   4.2726   22.677   7.9246   33.225   6.6646 -10.54843 10.35447 
1 1 1   11    2   65 o   65.044   2.4881   42.958   3.2346   42.659   4.4869   43.282   4.6674   64.825   3.4607   65.264   3.5758 -0.4383163 4.976253 
1 1 1   11    2   66 o   41.282   4.4902   19.333   3.3645   13.271   5.1894   23.729   4.4190   34.512   7.7140   48.052   4.5982 -13.53979 8.980471 
1 1 1   11    2   67 o   80.399   2.1035   65.404   3.3822   65.835   4.7659   64.968   4.8006   80.672   2.9538   80.126   2.9956 0.5463257 4.207024 
1 1 1   11    2   68 o   69.168   2.3611   48.625   3.2661   48.618   4.6391   48.633   4.5990   69.158   3.3540   69.178   3.3240 -0.2063751E-01 4.722123 
1 1 1   11    2   69 o   42.201   3.6887   18.531   3.1095   19.351   4.3698   17.690   4.4258   43.196   5.0582   41.206   5.3703 1.989532 7.377343 
1 1 1   11    2   70 o   53.004   2.9275   28.834   3.0892   32.029   4.3775   25.665   4.3600   56.003   3.9083   50.005   4.3596 5.998081 5.854967 
1 1 1   11    2   71 o   20.749   5.4021   3.9174   2.9881   2.6956   4.1938   5.1771   4.2585   19.074   7.5065   22.424   7.7707 -3.350389 10.80421 
1 1 1   11    2   72 o   24.143   5.4661   6.3637   3.0087   7.3570   4.2366   5.3530   4.2734   25.655   7.6701   22.631   7.7898 3.023623 10.93217 
1 1 1   11    2   73 o   14.253   4.6686  -3.2571   3.2064  -2.1845   4.4557  -4.4090   4.6177   14.820   6.7554   13.686   6.4459 1.133786 9.337275 
1 1 1   11    2   74 o   27.768   5.4379   8.0716   3.7113   15.093   5.2384   0.9958   5.2587   36.772   7.3828   18.764   7.9860 18.00816 10.87572 
1 1 1   11    2   75 o   89.878   2.9766   83.225   5.3489   85.224   7.6848   81.346   7.4497   90.914   4.2264   88.843   4.1927 2.071732 5.953222 
1 1 1   11    2   76 o   25.836   7.8711   3.3624   7.4646   0.5807   10.645   6.0540   10.471   24.284   10.811   27.388   11.443 -3.104620 15.74210 
1 1 1   11    2   77 o  123.295   5.6693  141.551   12.734   91.954   14.981  270.722   24.176   90.385   8.2873  156.206   7.7386 -65.82102 11.33862 
1 1 1   11    2   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    2   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3    0 o  233.692   2.7860  546.985   13.012  558.669   18.507  535.566   18.297  236.163   3.9208  231.220   3.9592 0.000000 0.000000 
1 1 1   11    3    1 o   37.565   4.4651   15.050   3.0981   23.562   4.4901   7.3146   4.2801   48.483   4.6306   26.648   7.6359 21.83515 8.930234 
1 1 1   11    3    2 o   44.424   3.5513   19.746   3.1408   22.511   4.5577   17.246   4.3344   47.384   4.8093   41.464   5.2266 5.919395 7.102589 
1 1 1   11    3    3 o   66.401   2.4092   44.291   3.1872   40.182   4.5349   48.302   4.4805   63.343   3.5796   69.458   3.2253 -6.115463 4.818339 
1 1 1   11    3    4 o   72.056   2.2853   52.053   3.2889   49.769   4.7000   54.244   4.6040   70.503   3.3332   73.609   3.1273 -3.106705 4.570611 
1 1 1   11    3    5 o  104.155   1.7572  108.566   3.6600  109.056   5.1476  108.066   5.2051  104.393   2.4655  103.917   2.5044 0.4762344 3.514374 
1 1 1   11    3    6 o  232.650   1.9607  541.695   9.1226  537.279   12.808  546.241   12.996  231.688   2.7641  233.611   2.7816 -1.923004 3.921432 
1 1 1   11    3    7 o  143.618   1.5993  206.389   4.5938  205.456   6.4948  207.323   6.4985  143.293   2.2663  143.943   2.2573 -0.6502380 3.198642 
1 1 1   11    3    8 f  100.000   1.7323   99.931   3.4621   96.065   4.7899  104.160   5.0098   97.977   2.4444  102.022   2.4553 -4.044167 3.464574 
1 1 1   11    3    9 o  196.240   1.8702  384.607   7.2676  391.183   11.129  379.716   9.5964  197.688   2.8147  194.791   2.4632 2.896957 3.740373 
1 1 1   11    3   10 o  291.501   2.3375  850.824   13.627  846.708   19.176  855.024   19.369  290.789   3.2973  292.212   3.3143 -1.422516 4.675101 
1 1 1   11    3   11 o  186.946   1.8650  344.920   6.8120  371.905   11.044  328.347   8.6546  192.752   2.8647  181.140   2.3889 11.61124 3.730092 
1 1 1   11    3   12 o  267.902   2.1782  718.515   11.670  715.156   16.421  721.943   16.589  267.270   3.0719  268.534   3.0889 -1.263519 4.356371 
1 1 1   11    3   13 o   76.325   2.8073   53.257   4.0893   41.125   4.9720   78.621   7.1891   64.070   3.8802   88.579   4.0580 -24.50970 5.614561 
1 1 1   11    3   14 o  182.699   1.6851  333.948   6.1565  329.369   8.6234  338.708   8.7922  181.422   2.3766  183.975   2.3895 -2.553528 3.370167 
1 1 1   11    3   15 o  160.671   1.6026  258.319   5.1499  258.304   7.2881  258.335   7.2781  160.666   2.2681  160.676   2.2648 -0.9841919E-02 3.205275 
1 1 1   11    3   16 o  188.613   1.7057  355.911   6.4317  352.471   8.9529  359.581   9.2459  187.673   2.3852  189.553   2.4389 -1.880310 3.411369 
1 1 1   11    3   17 o  205.212   1.7890  421.448   7.3422  425.112   10.444  417.868   10.324  206.094   2.5337  204.331   2.5263 1.763077 3.578011 
1 1 1   11    3   18 f  193.395   1.7340  374.317   6.7069  376.991   9.5133  371.675   9.4568  194.081   2.4509  192.708   2.4537 1.373230 3.468014 
1 1 1   11    3   19 o  197.605   1.7360  390.819   6.8607  390.775   9.6563  390.863   9.7495  197.595   2.4435  197.616   2.4668 -0.2062988E-01 3.472095 
1 1 1   11    3   20 o  171.054   1.6240  292.467   5.5509  284.648   7.6589  301.120   8.0565  168.650   2.2706  173.458   2.3223 -4.807938 3.247932 
1 1 1   11    3   21 o  109.781   1.5802  120.628   3.4691  119.268   4.9289  121.964   4.8836  109.167   2.2575  110.396   2.2119 -1.228737 3.160471 
1 1 1   11    3   22 o  133.059   1.5385  177.181   4.0942  178.413   5.7904  175.949   5.7897  133.522   2.1683  132.596   2.1832 0.9259186 3.077029 
1 1 1   11    3   23 f   50.943   2.9098   26.241   2.9182   24.676   4.4676   27.405   3.8540   49.594   4.5042   52.293   3.6850 -2.698826 5.819601 
1 1 1   11    3   24 o  159.242   1.5688  253.785   4.9963  253.649   7.0636  253.922   7.0681  159.199   2.2185  159.285   2.2187 -0.8557129E-01 3.137556 
1 1 1   11    3   25 o  148.915   1.5481  221.935   4.6108  221.678   6.5110  222.194   6.5304  148.829   2.1874  149.002   2.1914 -0.1730042 3.096275 
1 1 1   11    3   26 o  175.471   1.6241  308.079   5.6985  312.554   8.1665  303.833   7.9553  176.712   2.3107  174.231   2.2830 2.480835 3.248275 
1 1 1   11    3   27 o   47.896   2.8374   23.073   2.6769   28.467   3.8693   18.121   3.7073   53.293   3.6302   42.498   4.3617 10.79455 5.674759 
1 1 1   11    3   28 o  235.766   1.9487  556.619   9.1887  555.154   12.951  558.103   13.039  235.454   2.7502  236.077   2.7616 -0.6231537 3.897473 
1 1 1   11    3   29 o  116.621   1.6481  135.953   3.7862  137.269   5.9016  135.033   4.9359  117.089   2.5201  116.153   2.1247 0.9366455 3.296286 
1 1 1   11    3   30 o   49.497   2.6565   24.632   2.6221   26.528   3.6844   22.686   3.7326   51.438   3.5814   47.556   3.9244 3.882343 5.312909 
1 1 1   11    3   31 o   64.089   2.0907   41.137   2.6793   40.734   3.7463   41.560   3.8335   63.768   2.9374   64.410   2.9759 -0.6415024 4.181443 
1 1 1   11    3   32 o  128.257   1.4837  164.633   3.8058  163.773   5.3495  165.515   5.4156  127.919   2.0910  128.596   2.1057 -0.6777344 2.967485 
1 1 1   11    3   33 o  236.379   1.9510  559.606   9.2235  557.526   12.990  561.720   13.099  235.937   2.7529  236.821   2.7655 -0.8840637 3.902093 
1 1 1   11    3   34 o   82.400   2.1629   68.137   3.5438   67.066   5.2822   69.014   4.7790   81.800   3.2287   82.999   2.8790 -1.198807 4.325855 
1 1 1   11    3   35 o  161.096   1.5491  259.776   4.9908  262.321   7.1071  257.300   7.0100  161.874   2.1953  160.318   2.1863 1.556137 3.098242 
1 1 1   11    3   36 o   93.451   1.5990   87.434   2.9885   87.448   4.2296   87.419   4.2233   93.459   2.2628   93.444   2.2598 0.1527405E-01 3.197957 
1 1 1   11    3   37 o  134.346   1.4999  180.656   4.0297  182.916   5.7352  178.453   5.6633  135.175   2.1214  133.516   2.1208 1.659149 2.999707 
1 1 1   11    3   38 o   61.117   2.1258   37.436   2.5984   36.946   3.6670   37.930   3.6823   60.715   3.0199   61.520   2.9928 -0.8045921 4.251627 
1 1 1   11    3   39 o  102.835   1.5531  105.794   3.1926  101.180   4.4518  110.680   4.5812  100.527   2.2142  105.142   2.1786 -4.615204 3.106263 
1 1 1   11    3   40 o   92.426   1.6163   85.521   2.9875   84.001   4.1948   87.085   4.2559   91.593   2.2899   93.259   2.2818 -1.666588 3.232672 
1 1 1   11    3   41 o   40.310   3.1880   16.337   2.5605   14.521   3.5743   18.251   3.6698   37.999   4.7032   42.621   4.3051 -4.621532 6.376057 
1 1 1   11    3   42 o  116.803   1.7005  136.206   3.8866  134.576   4.9891  138.721   6.1986  115.935   2.1517  117.671   2.6339 -1.735634 3.401017 
1 1 1   11    3   43 o  162.109   1.5827  263.142   5.1314  263.746   7.2858  262.547   7.2283  162.293   2.2446  161.925   2.2320 0.3678894 3.165469 
1 1 1   11    3   44 o  114.159   1.5195  130.497   3.4685  130.899   4.8534  130.078   4.9586  114.340   2.1223  113.978   2.1752 0.3624420 3.039081 
1 1 1   11    3   45 o   61.418   2.1773   37.788   2.6703   34.911   3.7146   40.864   3.8413   58.998   3.1481   63.838   3.0086 -4.840660 4.354539 
1 1 1   11    3   46 o   41.224   3.1232   17.099   2.5748   16.830   3.6136   17.376   3.6698   40.894   4.4182   41.554   4.4157 -0.6591377 6.246487 
1 1 1   11    3   47 o   93.136   1.6265   86.900   3.0297   85.976   4.2811   87.827   4.2881   92.639   2.3106   93.633   2.2898 -0.9936676 3.253043 
1 1 1   11    3   48 o   32.422   4.0935   10.944   2.5541   8.0880   3.5734   13.928   3.6519   27.683   6.5485   37.160   4.9138 -9.477558 8.187074 
1 1 1   11    3   49 o   48.309   2.7805   23.867   2.6199   29.837   3.6998   17.863   3.7103   54.506   3.3939   42.112   4.4053 12.39388 5.561085 
1 1 1   11    3   50 o  136.604   1.5197  186.945   4.1519  185.251   5.8576  188.655   5.8857  135.981   2.1538  137.226   2.1445 -1.244446 3.039418 
1 1 1   11    3   51 o   62.407   2.2155   39.131   2.7636   37.654   3.9145   40.600   3.9022   61.227   3.1967   63.588   3.0684 -2.361259 4.431014 
1 1 1   11    3   52 o   71.548   2.2475   52.650   3.0932   56.541   3.9613   46.570   4.9513   75.069   2.6384   68.027   3.6392 7.041580 4.495017 
1 1 1   11    3   53 o  135.662   1.5331  184.468   4.1596  186.432   5.8998  182.526   5.8653  136.381   2.1630  134.943   2.1733 1.437958 3.066211 
1 1 1   11    3   54 o   44.473   3.0721   20.033   2.7208   22.054   3.8358   17.987   3.8598   46.760   4.1016   42.185   4.5748 4.575508 6.144280 
1 1 1   11    3   55 o  119.408   1.5597  142.997   3.7243  143.177   5.2237  142.812   5.3111  119.487   2.1859  119.329   2.2254 0.1584015 3.119388 
1 1 1   11    3   56 o   31.831   4.4046   10.700   2.7341   8.2696   3.8772   13.105   3.8561   27.791   6.9794   35.871   5.3750 -8.079369 8.809255 
1 1 1   11    3   57 o   78.968   1.9281   62.645   3.0445   60.911   4.2671   64.443   4.3450   77.853   2.7405   80.082   2.7128 -2.229103 3.856111 
1 1 1   11    3   58 o   38.120   3.7222   14.838   2.8070   12.128   3.8867   17.792   4.0583   34.421   5.6457   41.818   4.8524 -7.396671 7.444434 
1 1 1   11    3   59 o  129.450   1.5787  168.192   4.0864  164.640   5.7085  171.926   5.8524  128.049   2.2290  130.851   2.2363 -2.801239 3.157460 
1 1 1   11    3   60 o   59.887   2.5481   36.489   3.0337   40.003   4.2229   32.741   4.3610   62.929   3.3552   56.844   3.8359 6.085438 5.096259 
1 1 1   11    3   61 o   44.745   3.4563   20.526   3.0883   21.166   4.2976   19.843   4.4411   45.502   4.7224   43.989   5.0480 1.513634 6.912541 
1 1 1   11    3   62 o   61.734   2.6154   38.544   3.2223   35.302   4.4234   42.211   4.7035   58.965   3.7509   64.504   3.6459 -5.539661 5.230843 
1 1 1   11    3   63 o   80.828   2.1513   66.004   3.4757   62.990   4.8744   69.121   4.9573   78.939   3.0875   82.718   2.9965 -3.778442 4.302503 
1 1 1   11    3   64 o   98.978   1.9322   98.859   3.8218   99.003   5.3012   98.703   5.5148   99.072   2.6755   98.885   2.7885 0.1869888 3.864440 
1 1 1   11    3   65 o   66.087   2.5396   44.527   3.3459   48.236   4.7096   40.748   4.7544   68.925   3.4165   63.249   3.7585 5.675579 5.079198 
1 1 1   11    3   66 o   45.585   3.5684   21.429   3.2343   18.465   4.4709   24.683   4.6846   42.210   5.2961   48.960   4.7841 -6.750374 7.136898 
1 1 1   11    3   67 o   57.217   2.8327   33.459   3.2395   35.194   4.6408   31.809   4.5240   58.680   3.9543   55.755   4.0571 2.924786 5.665372 
1 1 1   11    3   68 o   18.966   5.3789   2.3448   3.1125   1.7962   4.4206   2.8842   4.3832   18.382   7.5326   19.551   7.6806 -1.169552 10.75781 
1 1 1   11    3   69 o   24.079   5.9283   5.6122   3.4253   7.8840   5.6367   4.2822   4.3129   26.849   8.9506   21.308   7.7760 5.540596 11.85667 
1 1 1   11    3   70 o   93.958   1.8938   89.034   3.5553   84.373   4.9125   94.162   5.1520   91.377   2.6881   96.539   2.6683 -5.162704 3.787568 
1 1 1   11    3   71 o   94.330   1.8734   89.801   3.5312   86.657   4.8689   93.290   5.1289   92.599   2.6291   96.062   2.6696 -3.462807 3.746812 
1 1 1   11    3   72 o   47.083   3.3570   22.980   3.1487   20.357   4.3672   25.820   4.5440   44.217   4.9383   49.948   4.5486 -5.731045 6.713972 
1 1 1   11    3   73 o   85.500   2.2530   74.413   3.8457   78.565   5.3993   70.139   5.4788   87.974   3.0687   83.026   3.2995 4.947701 4.505907 
1 1 1   11    3   74 o   58.503   3.5973   36.006   4.1377   43.550   5.8745   28.579   5.8289   64.891   4.5264   52.114   5.5924 12.77652 7.194664 
1 1 1   11    3   75 o   35.037   7.2002   15.048   5.6512   9.3176   8.1527   20.348   7.8403   28.861   10.672   41.212   9.6685 -12.35174 14.40041 
1 1 1   11    3   76 o   38.755   8.0159   18.636   7.1729   29.034   10.518   9.5945   9.8074   47.999   11.158   29.510   11.512 18.48894 16.03179 
1 1 1   11    3   77 o   51.867   11.636   34.325   11.772   34.325   11.772  ?   ?    51.867   11.636  ?   ?       ?      ? 
1 1 1   11    3   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    3   81 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4    0 o  184.553   2.9431  337.941   10.325  352.867   17.723  330.274   12.702  187.541   4.7319  181.565   3.5009 0.000000 0.000000 
1 1 1   11    4    1 o  289.783   2.3336  840.855   13.525  838.768   19.096  842.956   19.158  289.422   3.2990  290.144   3.3015 -0.7215271 4.667287 
1 1 1   11    4    2 o   97.824   1.9656   96.607   3.7999  102.166   5.0902   89.608   5.7109  101.038   2.5189   94.609   3.0181 6.429161 3.931184 
1 1 1   11    4    3 o  120.891   1.7336  145.932   4.1737  142.929   5.6234  149.615   6.2278  119.513   2.3526  122.269   2.5468 -2.755875 3.467121 
1 1 1   11    4    4 o  371.664   2.9177  1384.01   21.686  1371.63   30.395  1396.86   30.950  369.974   4.1077  373.354   4.1448 -3.379944 5.835440 
1 1 1   11    4    5 o  193.105   1.8955  374.383   7.2683  362.814   10.857  383.778   9.7841  190.382   2.8514  195.828   2.4981 -5.445755 3.790965 
1 1 1   11    4    6 o  303.132   2.4261  920.149   14.708  925.783   20.930  914.654   20.672  304.047   3.4418  302.217   3.4201 1.830383 4.852142 
1 1 1   11    4    7 f  203.952   2.0734  415.566   8.4489  438.927   12.265  394.471   11.655  209.396   2.9287  198.508   2.9357 10.88756 4.146773 
1 1 1   11    4    8 o  357.714   2.8161  1282.04   20.147  1287.29   28.598  1276.88   28.387  358.439   3.9892  356.989   3.9759 1.450348 5.632146 
1 1 1   11    4    9 o   82.767   2.1547   68.663   3.5623   66.324   5.1079   70.878   4.9707   81.390   3.1379   84.144   2.9537 -2.753815 4.309400 
1 1 1   11    4   10 o  222.511   1.8991  495.366   8.4495  504.030   12.113  487.155   11.792  224.405   2.6989  220.618   2.6725 3.786667 3.798257 
1 1 1   11    4   11 o  169.406   1.7701  287.322   5.9395  286.395   9.0414  288.027   7.8777  169.156   2.6725  169.656   2.3217 -0.5000916 3.540122 
1 1 1   11    4   12 o  179.549   1.6767  322.583   6.0205  324.969   8.5719  320.260   8.4576  180.203   2.3784  178.894   2.3639 1.309433 3.353310 
1 1 1   11    4   13 o  184.507   1.6818  340.682   6.2059  340.250   8.7635  341.117   8.7895  184.390   2.3763  184.624   2.3804 -0.2343597 3.363512 
1 1 1   11    4   14 o   93.143   1.9226   86.230   3.5426   90.859   5.4852   82.918   4.6402   95.267   2.8789   91.019   2.5490 4.247559 3.845193 
1 1 1   11    4   15 o   93.361   1.7626   87.247   3.2906   89.150   4.6569   85.349   4.6502   94.379   2.4671   92.343   2.5179 2.035789 3.525114 
1 1 1   11    4   16 o   91.276   1.9303   82.701   3.4707   79.563   4.4948   87.335   5.4622   89.157   2.5207   93.395   2.9242 -4.237961 3.860693 
1 1 1   11    4   17 o  250.943   2.0643  630.206   10.356  619.883   14.403  641.255   14.902  248.819   2.8943  253.067   2.9442 -4.247482 4.128635 
1 1 1   11    4   18 o  331.918   2.6256  1103.75   17.426  1091.27   24.351  1116.86   24.948  329.999   3.6896  333.837   3.7365 -3.838531 5.251116 
1 1 1   11    4   19 o  119.502   1.7214  143.587   4.0687  147.654   5.4121  138.301   6.1702  121.466   2.2279  117.537   2.6248 3.928139 3.442787 
1 1 1   11    4   20 o  185.264   1.6832  343.445   6.2356  338.701   8.7190  348.412   8.9213  183.956   2.3699  186.572   2.3908 -2.616852 3.366368 
1 1 1   11    4   21 o  176.270   1.6404  310.809   5.7810  317.378   8.3116  304.653   8.0461  178.072   2.3338  174.467   2.3059 3.604584 3.280803 
1 1 1   11    4   22 o  125.471   1.5350  157.504   3.8513  154.715   5.3893  160.414   5.5059  124.336   2.1672  126.605   2.1744 -2.268837 3.069999 
1 1 1   11    4   23 o   68.546   2.0996   47.063   2.8773   45.518   4.0624   48.618   4.0760   67.416   3.0129   69.676   2.9249 -2.260818 4.199142 
1 1 1   11    4   24 o  250.945   2.0568  630.602   10.322  627.074   14.511  634.217   14.687  250.235   2.8994  251.654   2.9180 -1.418808 4.113582 
1 1 1   11    4   25 o  190.957   1.6996  365.009   6.4909  365.736   9.2177  364.293   9.1418  191.145   2.4112  190.769   2.3960 0.3763885 3.399234 
1 1 1   11    4   26 o  182.503   1.6489  333.259   6.0168  338.994   8.6403  327.860   8.3836  184.025   2.3476  180.980   2.3162 3.044861 3.297841 
1 1 1   11    4   27 o   28.367   4.9933   8.6245   2.8684   6.1653   4.2799   10.630   3.8649   24.791   7.7704   31.943   6.2733 -7.151773 9.986697 
1 1 1   11    4   28 o  179.439   1.6382  322.332   5.8793  321.415   8.3114  323.250   8.3177  179.183   2.3193  179.695   2.3144 -0.5113068 3.276479 
1 1 1   11    4   29 o  232.911   1.9349  543.156   9.0114  550.260   12.893  536.369   12.600  234.398   2.7501  231.424   2.7224 2.974075 3.869708 
1 1 1   11    4   30 o  162.115   1.5624  262.817   5.0629  270.182   7.3144  256.043   7.0151  164.292   2.2260  159.937   2.1931 4.354355 3.124878 
1 1 1   11    4   31 o  106.327   1.5314  113.163   3.2565  113.840   4.6001  112.484   4.6106  106.646   2.1567  106.008   2.1746 0.6375580 3.062756 
1 1 1   11    4   32 o   88.071   1.6658   77.754   2.9304   81.040   4.1072   74.347   4.1824   89.972   2.2825   86.170   2.4268 3.801826 3.331542 
1 1 1   11    4   33 o   44.979   2.9988   20.559   2.6648   22.884   3.6462   17.895   3.9042   47.758   3.8173   42.200   4.6259 5.558231 5.997545 
1 1 1   11    4   34 o  221.143   1.8571  489.816   8.2137  489.738   11.607  489.893   11.625  221.126   2.6246  221.160   2.6281 -0.3437805E-01 3.714229 
1 1 1   11    4   35 o  109.611   1.6679  120.035   3.5949  121.734   5.6419  118.874   4.6642  110.250   2.5587  108.972   2.1401 1.278053 3.335721 
1 1 1   11    4   36 o  223.588   1.8749  500.641   8.3825  494.705   11.726  506.846   11.988  222.235   2.6381  224.941   2.6647 -2.706528 3.749724 
1 1 1   11    4   37 o   54.771   2.4028   30.087   2.6300   28.534   3.6982   31.676   3.7410   53.337   3.4668   56.204   3.3281 -2.866871 4.805674 
1 1 1   11    4   38 o   90.063   1.6591   81.260   2.9871   83.444   4.2038   79.033   4.2454   91.288   2.3025   88.837   2.3894 2.450165 3.318224 
1 1 1   11    4   39 o   83.504   1.9459   70.675   3.1834   74.443   4.1716   65.422   4.9257   86.218   2.4192   80.791   3.0484 5.426918 3.891742 
1 1 1   11    4   40 o  123.439   1.5139  152.560   3.7372  149.915   5.2789  155.218   5.2916  122.366   2.1570  124.513   2.1249 -2.147568 3.027868 
1 1 1   11    4   41 o   57.527   2.3554   33.223   2.6849   39.371   3.8734   27.538   3.7250   62.666   3.0905   52.388   3.5552 10.27828 4.710721 
1 1 1   11    4   42 o  127.415   1.5179  162.529   3.8677  165.406   5.4980  159.710   5.4420  128.532   2.1388  126.298   2.1544 2.233688 3.035785 
1 1 1   11    4   43 o   28.768   4.7002   8.7496   2.6530   9.6811   3.6855   7.7479   3.8220   30.397   6.2763   27.139   6.9983 3.257925 9.400431 
1 1 1   11    4   44 o   45.642   2.9292   20.916   2.6723   20.053   3.7082   21.848   3.8543   44.663   4.1513   46.620   4.1337 -1.957230 5.858415 
1 1 1   11    4   45 o  118.129   1.5583  139.740   3.6813  137.924   5.1618  141.620   5.2517  117.348   2.1994  118.909   2.2083 -1.561165 3.116666 
1 1 1   11    4   46 o  133.939   1.5417  179.500   4.1273  174.315   5.7176  185.142   5.9641  131.923   2.1670  135.955   2.1934 -4.032501 3.083338 
1 1 1   11    4   47 o   55.601   2.4455   31.045   2.7193   31.251   3.8669   30.844   3.8248   55.782   3.4660   55.419   3.4508 0.3632088 4.890957 
1 1 1   11    4   48 o  134.920   1.5390  182.293   4.1520  185.839   5.9435  178.913   5.8025  136.201   2.1819  133.640   2.1710 2.560959 3.077951 
1 1 1   11    4   49 o   67.997   2.0804   46.393   2.8289   45.399   3.9844   47.403   4.0170   67.261   2.9619   68.732   2.9222 -1.471405 4.160812 
1 1 1   11    4   50 f   51.792   2.5981   27.089   2.6803   29.164   3.7344   24.884   3.8491   53.862   3.4666   49.721   3.8707 4.140678 5.196135 
1 1 1   11    4   51 f   55.132   2.4757   30.574   2.7297   30.511   3.8674   30.636   3.8535   55.074   3.5111   55.189   3.4911 -0.1147270 4.951350 
1 1 1   11    4   52 o   26.998   4.8291   7.8212   2.7248   10.795   3.7804   4.6057   3.9308   32.052   6.1165   21.943   7.4745 10.10944 9.658148 
1 1 1   11    4   53 o   77.148   1.9626   59.755   3.0277   58.259   4.2697   61.268   4.2939   76.174   2.8026   78.123   2.7482 -1.948715 3.925220 
1 1 1   11    4   54 o   48.450   2.9156   23.711   2.8211   23.727   3.8870   23.693   4.1008   48.481   4.0088   48.420   4.2346 0.6032562E-01 5.831156 
1 1 1   11    4   55 o   84.896   1.8589   72.393   3.1562   72.617   4.4500   72.167   4.4772   85.029   2.6167   84.762   2.6410 0.2671738 3.717829 
1 1 1   11    4   56 o  100.991   1.7300  102.360   3.4935  100.902   4.8789  103.895   5.0046  100.256   2.4333  101.727   2.4598 -1.471329 3.459973 
1 1 1   11    4   57 o  107.844   1.6666  116.782   3.5946  117.332   5.0671  116.225   5.1002  108.103   2.3436  107.586   2.3703 0.5163727 3.333290 
1 1 1   11    4   58 o   70.029   2.2679   49.412   3.1730   48.591   4.3736   50.325   4.6104   69.426   3.1498   70.632   3.2637 -1.206535 4.535769 
1 1 1   11    4   59 o   68.635   2.3326   47.565   3.2015   46.468   4.5137   48.675   4.5417   67.833   3.3271   69.437   3.2704 -1.604156 4.665289 
1 1 1   11    4   60 o   24.948   5.4569   6.5516   3.0521   4.9192   4.2782   8.2435   4.3554   22.407   7.7863   27.489   7.6475 -5.081709 10.91381 
1 1 1   11    4   61 o   99.982   1.8450  100.651   3.6882   97.602   5.1567  103.845   5.2773   98.429   2.6195  101.534   2.5988 -3.104660 3.689918 
1 1 1   11    4   62 o   58.748   2.8275   35.132   3.3193   34.986   4.5938   35.290   4.8013   58.643   3.9168   58.854   4.0790 -0.2115974 5.655042 
1 1 1   11    4   63 o   76.824   2.3095   59.769   3.5459   56.782   4.9822   62.835   5.0477   74.860   3.3277   78.787   3.2034 -3.926781 4.618979 
1 1 1   11    4   64 o   78.516   2.2451   62.413   3.5243   60.601   4.9040   64.349   5.0682   77.340   3.1704   79.693   3.1798 -2.352524 4.490299 
1 1 1   11    4   65 o   66.382   2.5758   44.884   3.4074   45.592   4.6482   44.062   5.0097   67.001   3.4688   65.763   3.8089 1.238197 5.151679 
1 1 1   11    4   66 o   26.686   5.7327   7.9069   3.3287   7.5607   4.6976   8.2559   4.7175   26.163   8.1290   27.209   8.0854 -1.046595 11.46532 
1 1 1   11    4   67 o   50.006   3.4697   26.116   3.4066   31.995   4.8542   20.412   4.7819   55.784   4.3509   44.228   5.4059 11.55590 6.939341 
1 1 1   11    4   68 o   86.553   2.1255   75.756   3.6763   80.105   5.3085   71.747   5.0960   88.945   2.9842   84.162   3.0275 4.783020 4.251026 
1 1 1   11    4   69 o  105.525   1.8681  112.416   3.9401  118.250   5.6289  106.811   5.5170  108.225   2.6006  102.826   2.6827 5.399124 3.736286 
1 1 1   11    4   70 o   21.656   5.6067   4.4139   3.2016   3.3664   4.4595   5.5280   4.5994   20.194   7.7860   23.119   8.0695 -2.925529 11.21332 
1 1 1   11    4   71 o   18.986   5.1507   1.2811   3.2107   6.3128   4.4783  -4.0411   4.6057   24.080   7.9780   13.892   6.5168 10.18848 10.30138 
1 1 1   11    4   72 o   18.271   5.4266   0.9475   3.4541   3.0807   4.7791  -1.3855   4.9980   20.162   7.9883   16.381   7.3471 3.780827 10.85326 
1 1 1   11    4   73 f   44.435   5.2708   20.615   4.4445   30.055   7.1847   14.763   5.6568   52.886   6.7926   35.985   8.0614 16.90174 10.54164 
1 1 1   11    4   74 o   42.004   6.6306   21.015   5.4408   18.643   7.7985   23.265   7.5943   39.226   9.9270   44.781   8.7928 -5.554951 13.26116 
1 1 1   11    4   75 o   43.455   6.8443   22.924   5.9946   16.134   8.6325   29.247   8.3307   35.789   10.999   51.120   8.1482 -15.33068 13.68869 
1 1 1   11    4   76 o   34.723   8.3665   15.350   6.9908   17.637   10.109   13.254   9.6779   36.771   11.987   32.676   11.675 4.094955 16.73302 
1 1 1   11    4   77 o   25.168   7.7629   0.4124   7.9532   11.244   11.372  -9.9571   11.127   30.440   12.228   19.896   9.5670 10.54336 15.52589 
1 1 1   11    4   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    4   80 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    5    0 o   99.250   3.4606   98.196   6.7873  109.704   10.363   89.551   8.9818  104.301   4.9923   94.199   4.7938 0.000000 0.000000 
1 1 1   11    5    1 o  281.045   2.2636  790.865   12.723  794.887   18.076  786.917   17.911  281.752   3.2079  280.338   3.1945 1.414551 4.527133 
1 1 1   11    5    2 o  156.046   1.9995  240.544   5.7681  235.526   6.9059  252.122   10.490  153.419   2.2507  158.673   3.3054 -5.253830 3.998946 
1 1 1   11    5    3 o  275.897   2.2249  761.771   12.273  776.595   17.641  747.868   17.085  278.495   3.1672  273.300   3.1256 5.194855 4.449796 
1 1 1   11    5    4 o  107.964   1.6528  116.645   3.5687  116.984   5.0424  116.305   5.0516  108.121   2.3318  107.806   2.3429 0.3145676 3.305525 
1 1 1   11    5    5 f  226.921   1.9145  514.811   8.6812  529.742   12.598  501.310   11.979  230.048   2.7381  223.795   2.6764 6.253799 3.828905 
1 1 1   11    5    6 f  159.319   1.5966  253.866   5.0861  259.666   7.2991  248.391   7.0910  161.087   2.2656  157.552   2.2504 3.535370 3.193265 
1 1 1   11    5    7 o  161.391   1.6172  259.745   5.2104  276.692   7.6522  245.096   7.1145  166.282   2.3010  156.501   2.2730 9.780579 3.234338 
1 1 1   11    5    8 o  104.994   1.6536  110.295   3.4718  108.994   4.8558  111.656   4.9657  104.362   2.3264  105.628   2.3506 -1.265945 3.307195 
1 1 1   11    5    9 f   68.479   2.2248   46.956   3.0463   46.845   4.2600   47.072   4.3579   68.398   3.1142   68.561   3.1781 -0.1633682 4.449550 
1 1 1   11    5   10 o   24.625   4.7123   5.3188   3.1917   12.154   4.1969  -4.0567   4.9153   34.219   6.3701   15.032   6.9458 19.18720 9.424557 
1 1 1   11    5   11 o  135.303   1.5621  183.174   4.2263  184.492   6.0416  181.912   5.9143  135.779   2.2248  134.828   2.1933 0.9513397 3.124128 
1 1 1   11    5   12 o  162.497   1.5930  264.076   5.1752  270.948   7.4412  257.638   7.2023  164.543   2.2612  160.451   2.2444 4.091629 3.185938 
1 1 1   11    5   13 o  222.649   1.8804  495.524   8.3651  512.322   12.163  480.446   11.523  226.222   2.6883  219.076   2.6299 7.145462 3.760779 
1 1 1   11    5   14 o  173.688   1.6342  301.898   5.6767  299.160   7.9835  304.698   8.0734  172.891   2.3088  174.484   2.3135 -1.592636 3.268467 
1 1 1   11    5   15 o  119.712   1.5612  143.404   3.7375  144.746   5.3244  142.100   5.2478  120.264   2.2136  119.160   2.2020 1.103584 3.122328 
1 1 1   11    5   16 o  136.149   1.5459  185.502   4.2094  186.019   5.9867  184.997   5.9198  136.336   2.1956  135.962   2.1770 0.3740692 3.091899 
1 1 1   11    5   17 o  134.211   1.5256  180.245   4.0945  175.676   5.7622  184.905   5.8191  132.492   2.1745  135.929   2.1405 -3.437073 3.051282 
1 1 1   11    5   18 o  132.038   1.5379  174.407   4.0603  170.468   5.6769  178.533   5.8098  130.513   2.1748  133.564   2.1749 -3.051743 3.075742 
1 1 1   11    5   19 o  143.095   1.5285  204.882   4.3739  200.719   6.1426  209.165   6.2297  141.620   2.1687  144.570   2.1546 -2.949722 3.057024 
1 1 1   11    5   20 o  112.546   1.5769  126.742   3.5491  129.254   5.0634  124.315   4.9761  113.643   2.2278  111.450   2.2324 2.192764 3.153830 
1 1 1   11    5   21 o   61.056   2.4097   37.117   2.9189   39.135   4.4655   35.611   3.8568   62.490   3.5730   59.622   3.2344 2.868221 4.819494 
1 1 1   11    5   22 o  126.354   1.5128  159.773   3.8229  160.628   5.4362  158.938   5.3771  126.688   2.1455  126.021   2.1334 0.6676636 3.025663 
1 1 1   11    5   23 o  122.049   1.4974  149.087   3.6540  148.772   5.2266  149.388   5.1105  121.922   2.1434  122.176   2.0914 -0.2543411 2.994735 
1 1 1   11    5   24 o   30.555   4.4496   9.7790   2.6276   8.8778   3.7538   10.645   3.6794   29.103   6.5999   32.008   5.9697 -2.905556 8.899220 
1 1 1   11    5   25 o  100.011   1.5946  100.049   3.1884  103.538   4.5792   96.766   4.4420  101.702   2.2513   98.320   2.2590 3.382576 3.189251 
1 1 1   11    5   26 o   40.697   3.1902   16.610   2.5938   17.754   3.7350   15.544   3.6048   42.052   4.4409   39.343   4.5813 2.708893 6.380429 
1 1 1   11    5   27 o  154.111   1.5343  237.712   4.7285  238.558   6.7433  236.893   6.6324  154.380   2.1840  153.842   2.1556 0.5380096 3.068618 
1 1 1   11    5   28 o  139.713   1.5071  195.359   4.2108  191.539   5.9297  199.245   5.9805  138.335   2.1432  141.091   2.1194 -2.756729 3.014175 
1 1 1   11    5   29 o  215.483   1.8219  464.911   7.8511  468.283   11.190  461.643   11.018  216.251   2.5872  214.715   2.5658 1.536118 3.643780 
1 1 1   11    5   30 o  157.160   1.5450  247.174   4.8552  250.706   6.9555  243.818   6.7804  158.254   2.1976  156.067   2.1723 2.187042 3.089993 
1 1 1   11    5   31 o   43.691   2.9488   19.117   2.5735   20.342   3.7467   18.022   3.5408   45.014   4.1618   42.368   4.1786 2.645142 5.897560 
1 1 1   11    5   32 o   95.557   1.5949   91.392   3.0476   93.174   4.3530   89.679   4.2680   96.470   2.2562   94.644   2.2548 1.826607 3.189724 
1 1 1   11    5   33 o   62.518   2.1548   39.142   2.6930   37.497   3.7594   40.876   3.8596   61.169   3.0730   63.868   3.0216 -2.699039 4.309678 
1 1 1   11    5   34 o   25.066   4.5859   6.4428   2.5654   10.564   3.6023   2.2014   3.6543   31.873   5.8710   18.259   7.0465 13.61466 9.171764 
1 1 1   11    5   35 o  157.500   1.5524  248.362   4.8900  250.466   6.9202  246.264   6.9108  158.167   2.1876  156.833   2.2032 1.333862 3.104812 
1 1 1   11    5   36 o   56.122   2.4232   31.800   2.6846   38.044   3.8239   25.731   3.7698   61.606   3.1036   50.638   3.7223 10.96730 4.846368 
1 1 1   11    5   37 o  101.320   1.5768  102.773   3.1946  103.278   4.5710  102.290   4.4664  101.562   2.2504  101.078   2.2094 0.4845200 3.153650 
1 1 1   11    5   38 o  120.159   1.4871  144.484   3.5728  147.242   5.1245  141.876   4.9838  121.274   2.1128  119.045   2.0932 2.228760 2.974137 
1 1 1   11    5   39 o   44.229   2.9820   19.654   2.6377   19.858   3.7461   19.453   3.7147   44.457   4.2131   44.001   4.2211 0.4557076 5.963913 
1 1 1   11    5   40 o  240.768   1.9931  580.917   9.5975  583.843   13.602  578.016   13.544  241.372   2.8177  240.165   2.8197 1.207901 3.986244 
1 1 1   11    5   41 o   74.933   1.9233   56.228   2.8814   57.865   4.1351   54.682   4.0173   75.993   2.7207   73.873   2.7191 2.119598 3.846511 
1 1 1   11    5   42 o   40.935   3.2925   16.873   2.6913   15.695   3.7870   18.075   3.8255   39.483   4.7958   42.387   4.5125 -2.904182 6.584991 
1 1 1   11    5   43 o   41.833   3.2193   17.640   2.6895   18.538   3.7773   16.718   3.8304   42.923   4.4002   40.744   4.7006 2.179237 6.438696 
1 1 1   11    5   44 o   71.274   1.9917   50.965   2.8365   51.781   3.9480   50.094   4.0780   71.868   2.7467   70.679   2.8849 1.188942 3.983338 
1 1 1   11    5   45 o   58.010   2.3756   33.862   2.7496   35.817   3.8421   31.811   3.9368   59.739   3.2157   56.281   3.4975 3.458298 4.751101 
1 1 1   11    5   46 o   43.844   3.1496   19.409   2.7263   15.565   3.7817   23.568   3.9339   39.287   4.8129   48.400   4.0639 -9.113781 6.299164 
1 1 1   11    5   47 f   70.310   2.0620   49.669   2.8935   53.319   4.0890   46.008   4.0951   72.910   2.8042   67.710   3.0240 5.199715 4.124061 
1 1 1   11    5   48 o   19.549   5.1502   2.9865   2.7124   2.4210   3.8260   3.5579   3.8459   18.744   7.2150   20.354   7.3512 -1.609560 10.30032 
1 1 1   11    5   49 o   44.748   3.0843   20.387   2.7279   23.640   3.8250   17.019   3.8914   48.450   3.9473   41.046   4.7403 7.404686 6.168668 
1 1 1   11    5   50 o   32.715   4.2667   11.097   2.7280   10.288   3.8751   11.893   3.8410   31.208   6.4285   34.222   5.6118 -3.014240 8.533306 
1 1 1   11    5   51 o   99.624   1.6679   99.525   3.3233  100.378   4.7080   98.678   4.6916  100.050   2.3528   99.198   2.3648 0.8522797 3.335867 
1 1 1   11    5   52 f   49.677   2.8663   24.837   2.8418   22.669   3.9266   27.221   4.1181   47.397   4.1422   51.958   3.9629 -4.561226 5.732623 
1 1 1   11    5   53 o  113.728   1.6449  129.741   3.7406  128.420   5.2274  131.128   5.3548  113.137   2.3102  114.319   2.3421 -1.181343 3.289736 
1 1 1   11    5   54 o   55.176   2.6678   30.779   2.9382   32.435   4.1129   29.052   4.1990   56.714   3.6260   53.638   3.9142 3.076283 5.335635 
1 1 1   11    5   55 o   23.661   5.2108   5.5255   2.9187   2.4706   4.1555   8.5001   4.1004   19.187   7.4915   28.135   7.2449 -8.948063 10.42167 
1 1 1   11    5   56 o   87.023   1.9124   75.990   3.3246   72.944   4.5694   79.416   4.8463   85.177   2.6823   88.868   2.7267 -3.690468 3.824860 
1 1 1   11    5   57 o   62.655   2.4756   39.632   3.1010   38.206   4.3273   41.136   4.4461   61.495   3.5184   63.816   3.4836 -2.320927 4.951189 
1 1 1   11    5   58 o  130.837   1.6790  172.038   4.3931  169.725   6.1750  174.408   6.2514  129.947   2.3760  131.728   2.3728 -1.781097 3.357926 
1 1 1   11    5   59 o   37.065   4.4546   14.467   3.1894   11.507   4.3798   17.809   4.6535   32.577   6.9297   41.553   5.5994 -8.976318 8.909229 
1 1 1   11    5   60 o   51.701   3.1936   27.396   3.2926   29.206   4.6033   25.501   4.7115   53.506   4.3017   49.896   4.7214 3.609699 6.387191 
1 1 1   11    5   61 o   35.056   4.9590   13.372   3.3507   13.438   4.6216   13.299   4.8651   35.228   6.8023   34.884   7.2176 0.3441505 9.917912 
1 1 1   11    5   62 o   72.788   2.5022   53.783   3.6420   52.722   5.1483   54.847   5.1528   72.058   3.5723   73.517   3.5045 -1.458939 5.004310 
1 1 1   11    5   63 o   51.560   3.3612   27.332   3.4295   22.370   4.7255   32.854   4.9848   46.517   5.0794   56.603   4.4033 -10.08688 6.722304 
1 1 1   11    5   64 o   15.445   4.9296  -2.3481   3.3174  -0.1167   4.6676  -4.6257   4.7157   17.014   7.3877   13.875   6.5288 3.138645 9.859239 
1 1 1   11    5   65 o   88.685   2.1416   79.682   3.7972   77.681   5.3936   81.648   5.3467   87.562   3.0799   89.809   2.9767 -2.246681 4.283287 
1 1 1   11    5   66 o   39.299   4.2837   16.286   3.3659   15.759   4.7358   16.824   4.7847   38.633   6.1292   39.965   5.9861 -1.332111 8.567387 
1 1 1   11    5   67 o   54.514   3.1740   30.550   3.4597   31.070   4.9603   30.057   4.8278   54.958   4.5129   54.070   4.4644 0.8874435 6.348019 
1 1 1   11    5   68 o   55.132   3.1005   31.239   3.4170   32.141   4.8111   30.321   4.8539   55.964   4.2984   54.300   4.4695 1.664341 6.201006 
1 1 1   11    5   69 o  104.286   1.9399  110.051   4.0440  112.009   5.6623  108.013   5.7775  105.256   2.6898  103.316   2.7960 1.939941 3.879785 
1 1 1   11    5   70 o   51.168   3.4645   27.270   3.5366   28.904   4.9493   25.565   5.0555   52.821   4.6850   49.516   5.1050 3.305008 6.928915 
1 1 1   11    5   71 o   81.938   2.4768   68.497   4.0586   67.703   5.6927   69.318   5.7879   81.459   3.4942   82.417   3.5114 -0.9576263 4.953699 
1 1 1   11    5   72 o   56.138   3.9666   33.108   4.4535   33.274   6.2910   32.942   6.3054   56.289   5.5881   55.987   5.6311 0.3023453 7.933269 
1 1 1   11    5   73 o   25.725   6.8973   6.5698   4.9093   8.3061   7.1159   4.9926   6.7817   27.474   9.9919   23.976   9.5108 3.497477 13.79465 
1 1 1   11    5   74 o   25.839   7.1501   3.8927   6.1649   12.747   8.5573  -5.6624   8.8893   32.248   11.028   19.429   9.1033 12.81940 14.30015 
1 1 1   11    5   75 o   19.122   6.3861  -6.9874   6.4394  -7.6139   8.9067  -6.3013   9.3208   18.615   8.8394   19.629   9.2194 -1.013845 12.77230 
1 1 1   11    5   76 f   35.759   8.0429   16.648   6.6225   12.243   9.0748   21.668   9.6865   31.137   11.288   40.380   11.461 -9.242941 16.08587 
1 1 1   11    5   77 o   46.352   7.6281   27.911   7.6230   44.017   11.341   14.639   10.295   60.185   9.4221   32.519   11.999 27.66661 15.25626 
1 1 1   11    5   78 o   33.713   14.842   0.0000   0.0000  ?   ?    16.976   19.372  ?   ?    33.713   14.842      ?      ? 
1 1 1   11    5   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    6    0 o  307.976   4.2576  950.332   24.631  957.571   42.967  946.789   30.061  308.647   6.9685  307.305   4.8938 0.000000 0.000000 
1 1 1   11    6    1 o  101.450   1.8418  101.795   3.6892  110.478   5.7831   95.837   4.7906  105.048   2.7526   97.852   2.4479 7.195877 3.683606 
1 1 1   11    6    2 o   95.709   1.7457   91.657   3.3410   89.379   4.6811   94.023   4.7700   94.496   2.4769   96.921   2.4607 -2.424667 3.491450 
1 1 1   11    6    3 o  159.796   1.5862  255.550   5.0694  254.311   7.1794  256.781   7.1592  159.410   2.2519  160.183   2.2347 -0.7733612 3.172489 
1 1 1   11    6    4 o  102.270   1.6658  104.585   3.4045   98.779   4.7437  110.752   4.8890   99.344   2.3875  105.195   2.3238 -5.850662 3.331691 
1 1 1   11    6    5 o  128.867   1.5554  166.073   4.0073  161.997   5.5722  170.439   5.7673  127.231   2.1898  130.503   2.2097 -3.272179 3.110898 
1 1 1   11    6    6 o  186.120   1.8298  344.791   6.6970  357.357   10.561  336.342   8.6609  188.924   2.7952  183.317   2.3623 5.607376 3.659669 
1 1 1   11    6    7 o   37.007   3.8730   13.811   2.8554   14.893   3.9858   12.670   4.0926   38.511   5.1748   35.503   5.7637 3.008133 7.745907 
1 1 1   11    6    8 o   57.377   2.5240   33.013   2.8933   33.641   4.0233   32.340   4.1638   57.946   3.4716   56.808   3.6648 1.137691 5.047997 
1 1 1   11    6    9 o   68.063   2.2010   46.390   2.9959   45.715   4.2042   47.086   4.2703   67.561   3.1114   68.566   3.1140 -1.005470 4.402059 
1 1 1   11    6   10 o   55.838   2.6008   31.270   2.9016   32.829   4.0993   29.705   4.1076   57.237   3.5809   54.440   3.7727 2.797913 5.201549 
1 1 1   11    6   11 o   77.219   1.9248   59.612   2.9688   55.486   4.1204   64.065   4.2812   74.443   2.7675   79.994   2.6760 -5.551559 3.849642 
1 1 1   11    6   12 o   69.761   2.0869   48.680   2.9085   45.568   4.0457   52.009   4.1842   67.454   2.9988   72.068   2.9030 -4.613358 4.173769 
1 1 1   11    6   13 o   96.491   1.6763   93.072   3.2318   87.539   4.4903   99.019   4.6550   93.518   2.4008   99.463   2.3400 -5.945427 3.352545 
1 1 1   11    6   14 o   44.686   3.6876   20.431   3.1587   21.490   3.9986   18.675   5.1514   46.285   4.3195   43.087   5.9780 3.198662 7.375239 
1 1 1   11    6   15 o  208.201   1.7824  433.863   7.4211  438.982   10.587  428.919   10.405  209.407   2.5279  206.994   2.5134 2.412720 3.564760 
1 1 1   11    6   16 o  101.194   1.6252  102.467   3.2871  107.685   4.6905   97.432   4.6078  103.726   2.2610   98.662   2.3351 5.064102 3.250384 
1 1 1   11    6   17 o  136.403   1.5201  186.113   4.1459  181.465   5.7895  191.006   5.9396  134.656   2.1497  138.150   2.1497 -3.494370 3.040165 
1 1 1   11    6   18 o  192.756   1.9665  371.911   7.5780  367.466   10.539  376.670   10.905  191.567   2.7506  193.945   2.8113 -2.378494 3.933092 
1 1 1   11    6   19 o  187.278   1.6649  350.615   6.2304  361.668   9.0498  340.656   8.5905  190.078   2.3805  184.478   2.3283 5.600204 3.329865 
1 1 1   11    6   20 o  130.717   1.8885  170.287   4.8628  166.566   6.3185  175.692   7.6159  128.988   2.4493  132.446   2.8751 -3.458008 3.776927 
1 1 1   11    6   21 o  200.715   1.7324  403.335   6.9543  401.697   9.8137  404.988   9.8562  200.306   2.4497  201.125   2.4503 -0.8189850 3.464803 
1 1 1   11    6   22 o  156.899   1.5371  246.350   4.8226  243.104   6.7510  249.732   6.8915  155.844   2.1659  157.953   2.1815 -2.108871 3.074124 
1 1 1   11    6   23 o  216.459   1.8199  469.103   7.8778  464.360   11.050  474.006   11.234  215.347   2.5656  217.570   2.5817 -2.223190 3.639742 
1 1 1   11    6   24 o  179.488   1.6167  322.478   5.8032  318.497   8.1792  326.513   8.2351  178.372   2.2927  180.604   2.2799 -2.231812 3.233342 
1 1 1   11    6   25 o  151.428   1.5162  229.455   4.5910  232.402   6.5711  226.646   6.4169  152.377   2.1562  150.480   2.1321 1.897263 3.032350 
1 1 1   11    6   26 o  131.106   1.4794  172.043   3.8789  171.829   5.5043  172.253   5.4672  131.025   2.1005  131.187   2.0837 -0.1625366 2.958719 
1 1 1   11    6   27 o  170.536   1.5766  291.111   5.3770  293.540   7.6551  288.745   7.5544  171.237   2.2352  169.834   2.2240 1.403168 3.153201 
1 1 1   11    6   28 o  176.670   1.6091  312.491   5.6857  312.638   8.0492  312.345   8.0324  176.712   2.2775  176.629   2.2738 0.8233643E-01 3.218267 
1 1 1   11    6   29 o  124.916   1.4909  155.812   3.7198  164.113   5.4323  148.484   5.1042  128.040   2.1213  121.793   2.0955 6.247795 2.981773 
1 1 1   11    6   30 o  141.439   1.4932  200.254   4.2239  200.117   5.9628  200.392   5.9844  141.391   2.1086  141.487   2.1148 -0.9661865E-01 2.986424 
1 1 1   11    6   31 o   51.487   2.5995   26.637   2.6655   23.639   3.7436   29.719   3.7961   48.535   3.8566   54.438   3.4866 -5.902538 5.199028 
1 1 1   11    6   32 o   49.088   2.6371   24.150   2.5843   26.252   3.7203   22.190   3.5926   51.154   3.6364   47.023   3.8201 4.131039 5.274126 
1 1 1   11    6   33 o  107.253   1.5340  115.133   3.2898  116.807   4.7122  113.541   4.5949  108.013   2.1813  106.494   2.1574 1.519020 3.067959 
1 1 1   11    6   34 o   67.017   2.0714   44.991   2.7757   43.628   3.8868   46.409   3.9653   65.981   2.9454   68.053   2.9134 -2.072212 4.142879 
1 1 1   11    6   35 o   30.129   4.5189   9.5140   2.6449   11.277   3.7974   7.8533   3.6860   32.928   5.9874   27.330   6.7700 5.598412 9.037784 
1 1 1   11    6   36 o   98.425   1.5936   97.006   3.1369   96.679   4.4562   97.328   4.4164   98.260   2.2676   98.591   2.2398 -0.3309250 3.187238 
1 1 1   11    6   37 o   97.080   1.5986   94.353   3.1025   90.472   4.3529   98.360   4.4231   95.050   2.2898   99.110   2.2314 -4.060463 3.197266 
1 1 1   11    6   38 o   61.172   2.2299   37.531   2.7262   39.352   3.8667   35.732   3.8441   62.651   3.0859   59.693   3.2199 2.957928 4.459887 
1 1 1   11    6   39 o   39.421   3.3470   15.628   2.6367   16.524   3.7709   14.771   3.6883   40.531   4.6519   38.312   4.8135 2.218357 6.693968 
1 1 1   11    6   40 o   48.595   2.7550   23.707   2.6727   25.736   3.8336   21.787   3.7282   50.623   3.7864   46.567   4.0030 4.056442 5.510089 
1 1 1   11    6   41 o  163.014   1.5772  266.029   5.1408  272.453   7.3690  259.938   7.1752  164.930   2.2340  161.098   2.2270 3.831711 3.154362 
1 1 1   11    6   42 o   43.385   3.1419   19.054   2.6640   24.469   3.8589   14.124   3.6821   49.340   3.9105   37.431   4.9186 11.90965 6.283705 
1 1 1   11    6   43 o   84.613   1.7469   71.734   2.9560   73.016   4.2103   70.487   4.1511   85.360   2.4662   83.867   2.4748 1.492249 3.493822 
1 1 1   11    6   44 o  123.653   1.5175  153.155   3.7528  151.709   5.2972  154.612   5.3173  123.066   2.1522  124.240   2.1399 -1.173119 3.034994 
1 1 1   11    6   45 o   50.220   2.7360   25.378   2.7425   27.452   3.9047   23.360   3.8528   52.255   3.7362   48.185   3.9980 4.070175 5.471986 
1 1 1   11    6   46 o   65.195   2.1711   42.679   2.8292   40.934   3.9942   44.436   4.0082   63.853   3.1276   66.537   3.0120 -2.684765 4.342132 
1 1 1   11    6   47 o  186.692   1.7140  349.418   6.3996  353.644   9.0947  345.274   9.0068  187.811   2.4212  185.574   2.4268 2.236938 3.428055 
1 1 1   11    6   48 o   39.175   3.4984   15.502   2.7375   14.437   3.7953   16.657   3.9521   37.767   5.0247   40.582   4.8692 -2.815289 6.996891 
1 1 1   11    6   49 o   32.204   5.1218   10.654   3.2207   14.623   4.9992   7.8371   4.2111   37.222   6.9731   27.185   7.5038 10.03689 10.24363 
1 1 1   11    6   50 o  146.691   1.5887  215.720   4.6597  214.921   6.5135  216.558   6.6689  146.417   2.2243  146.966   2.2689 -0.5491486 3.177320 
1 1 1   11    6   51 f   45.278   3.1205   20.792   2.8150   22.752   3.9677   18.806   3.9945   47.459   4.1801   43.098   4.6343 4.361603 6.240994 
1 1 1   11    6   52 o   20.815   5.3055   3.8247   2.8351   3.3159   4.0146   4.3310   4.0044   20.111   7.4784   21.518   7.5277 -1.407148 10.61099 
1 1 1   11    6   53 o   21.257   5.2588   4.0455   2.8455   5.8782   3.9792   2.1275   4.0707   23.860   7.4953   18.655   7.3784 5.204767 10.51761 
1 1 1   11    6   54 f   66.910   2.3200   45.120   3.1036   46.547   4.3945   43.700   4.3838   67.974   3.2325   65.847   3.3288 2.126434 4.640006 
1 1 1   11    6   55 o   59.799   2.5842   36.143   3.0898   36.362   4.3269   35.914   4.4136   59.992   3.6063   59.605   3.7024 0.3874168 5.168457 
1 1 1   11    6   56 o   46.098   3.3892   21.757   3.1027   18.774   4.3753   24.774   4.4006   42.847   5.1058   49.350   4.4586 -6.503063 6.778483 
1 1 1   11    6   57 o   77.260   2.1908   60.181   3.3770   54.577   4.6996   66.164   4.8558   73.522   3.1960   80.998   2.9974 -7.475883 4.381684 
1 1 1   11    6   58 o  129.675   1.7390  169.235   4.5095  170.370   6.3383  168.071   6.4174  130.123   2.4355  129.226   2.4830 0.8967896 3.478060 
1 1 1   11    6   59 o   39.181   4.6818   17.723   3.3449   25.762   4.6069   8.7606   4.8643   50.173   4.5910   28.189   8.1609 21.98394 9.363681 
1 1 1   11    6   60 o   17.197   5.2801  -0.4190   3.4241   1.2313   4.7589  -2.1903   4.9304   18.493   7.7193   15.902   7.2062 2.590771 10.56018 
1 1 1   11    6   61 o   21.459   5.7187   3.9636   3.3708   4.8702   4.6619   2.9704   4.8797   22.495   8.0967   20.424   8.0783 2.070290 11.43747 
1 1 1   11    6   62 o   47.581   3.6888   23.503   3.5015   24.826   4.8886   22.110   5.0177   49.031   4.9852   46.132   5.4385 2.899033 7.377620 
1 1 1   11    6   63 o   56.636   3.1183   32.849   3.5143   28.603   4.8694   37.466   5.0769   52.754   4.6152   60.518   4.1945 -7.764721 6.236521 
1 1 1   11    6   64 o   21.595   5.8132   4.0258   3.4973   3.0691   5.0325   4.9194   4.8637   20.596   8.1857   22.593   8.2564 -1.996466 11.62641 
1 1 1   11    6   65 o   40.936   4.2787   17.668   3.5016   17.067   4.9370   18.276   4.9673   40.204   6.1399   41.667   5.9607 -1.463894 8.557380 
1 1 1   11    6   66 o   35.633   4.9478   13.949   3.4016   15.273   4.8633   12.680   4.7595   37.435   6.7415   33.831   7.2441 3.604187 9.895668 
1 1 1   11    6   67 o   36.565   4.8205   14.647   3.3935   14.753   4.6927   14.532   4.9130   36.785   6.6197   36.344   7.0091 0.4412537 9.640982 
1 1 1   11    6   68 o   96.905   2.0811   95.151   4.0325   95.026   5.6426   95.282   5.7648   96.852   2.9130   96.957   2.9729 -0.1045074 4.162165 
1 1 1   11    6   69 o   93.129   2.2059   88.160   4.1065   84.703   5.7933   91.651   5.8217   91.267   3.1738   94.990   3.0644 -3.722786 4.411728 
1 1 1   11    6   70 o   65.867   3.0263   44.716   3.9825   46.713   5.6094   42.685   5.6552   67.404   4.1610   64.330   4.3955 3.073685 6.052649 
1 1 1   11    6   71 o   23.200   6.1333   4.1223   4.1670  -0.4918   5.8248   8.9592   5.9637   18.364   8.1059   28.037   9.2066 -9.672466 12.26651 
1 1 1   11    6   72 o   19.968   6.1707  -0.4690   4.7851   3.2504   6.9613  -3.8006   6.5884   22.610   9.3806   17.327   8.0196 5.283607 12.34138 
1 1 1   11    6   73 o   50.793   6.2611   30.701   5.9958   37.259   8.1180   22.829   8.8937   58.557   6.9317   43.028   10.429 15.52879 12.52222 
1 1 1   11    6   74 o   42.252   7.4676   22.244   6.3053   23.749   8.6905   20.572   9.1623   44.197   10.055   40.308   11.043 3.888878 14.93512 
1 1 1   11    6   75 o   28.610   7.7083   8.0795   6.7422   16.433   9.5960  -0.0650   9.4750   34.878   11.678   22.341   10.064 12.53753 15.41654 
1 1 1   11    6   76 o   32.319   10.293   12.989   14.017   15.268   20.179   10.864   19.485   33.173   14.824   31.466   14.285 1.706861 20.58632 
1 1 1   11    6   77 o   29.052   13.635   0.0000   0.0000  ?   ?    3.2391   20.246  ?   ?    29.052   13.635      ?      ? 
1 1 1   11    6   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    7    0 o   73.855   3.4190   55.253   4.9998   51.781   6.9244   59.036   7.2268   71.390   4.8964   76.319   4.7731 0.000000 0.000000 
1 1 1   11    7    1 o  159.161   1.5789  253.531   5.0260  254.542   7.1183  252.525   7.0974  159.478   2.2317  158.844   2.2341 0.6333618 3.157815 
1 1 1   11    7    2 f   45.869   3.3321   20.904   3.0405   24.023   4.5550   18.398   4.0833   48.925   4.6551   42.812   4.7688 6.113438 6.664186 
1 1 1   11    7    3 o  137.150   1.5676  188.260   4.2999  189.155   6.0668  187.356   6.0952  137.478   2.2065  136.822   2.2274 0.6562500 3.135288 
1 1 1   11    7    4 o   44.047   3.5653   19.328   3.1148   20.651   4.7795   18.351   4.1067   45.339   5.2709   42.756   4.8025 2.582573 7.130681 
1 1 1   11    7    5 o  140.260   1.5337  196.868   4.3020  195.484   6.0477  198.286   6.1210  139.761   2.1636  140.758   2.1743 -0.9975281 3.067349 
1 1 1   11    7    6 o  154.832   1.7938  239.665   5.5508  231.352   7.6749  248.782   8.0376  152.021   2.5243  157.642   2.5493 -5.620834 3.587633 
1 1 1   11    7    7 o  312.306   2.6775  974.025   16.474  998.732   25.755  956.915   21.432  315.584   4.0805  309.027   3.4677 6.557129 5.354922 
1 1 1   11    7    8 o   79.965   2.1546   63.983   3.4380   58.216   4.7823   70.152   4.9460   76.236   3.1365   83.695   2.9548 -7.458664 4.309126 
1 1 1   11    7    9 o   76.681   1.9615   58.887   3.0056   55.800   4.2295   62.037   4.2719   74.648   2.8330   78.714   2.7136 -4.066048 3.922902 
1 1 1   11    7   10 o  108.737   1.6029  118.344   3.4852  118.299   4.9771  118.387   4.8818  108.716   2.2891  108.759   2.2443 -0.4267883E-01 3.205737 
1 1 1   11    7   11 o   78.632   2.0802   61.787   3.2474   60.829   4.3220   63.029   4.9212   77.941   2.7726   79.324   3.1019 -1.383476 4.160478 
1 1 1   11    7   12 o  236.589   2.1083  558.912   9.8413  570.904   15.297  550.443   12.855  238.718   3.2039  234.459   2.7414 4.259674 4.216678 
1 1 1   11    7   13 o  125.318   1.7464  157.151   4.3757  154.616   6.0956  159.846   6.2851  124.277   2.4524  126.359   2.4870 -2.082245 3.492769 
1 1 1   11    7   14 o  300.151   2.3871  902.336   14.324  886.191   19.919  919.627   20.614  297.378   3.3491  302.925   3.4025 -5.547729 4.774232 
1 1 1   11    7   15 o  116.229   1.7616  135.230   4.0941  131.546   5.7526  139.012   5.8281  114.624   2.5094  117.834   2.4730 -3.210075 3.523159 
1 1 1   11    7   16 o  129.171   1.6222  167.706   4.1714  158.001   6.0866  176.301   5.7283  125.626   2.4225  132.717   2.1581 -7.091576 3.244376 
1 1 1   11    7   17 o  207.497   1.9194  430.438   7.8690  435.976   12.144  426.430   10.331  208.622   2.9105  206.371   2.5031 2.250580 3.838818 
1 1 1   11    7   18 o  172.804   1.7297  297.125   5.8811  309.025   9.2639  289.091   7.6116  175.668   2.6368  169.941   2.2395 5.726913 3.459453 
1 1 1   11    7   19 o  160.349   1.5465  257.054   4.9563  249.102   6.8555  265.762   7.1738  157.755   2.1728  162.943   2.2013 -5.188156 3.093067 
1 1 1   11    7   20 o   63.206   2.2311   40.164   2.8108   37.466   4.0480   42.676   3.9059   61.143   3.3102   65.269   2.9922 -4.126007 4.462152 
1 1 1   11    7   21 o  112.378   1.5322  126.329   3.4415  120.241   4.8077  132.727   4.9286  109.602   2.1933  115.155   2.1400 -5.552834 3.064326 
1 1 1   11    7   22 o   99.776   1.6087   99.636   3.2078   94.342   4.4969  105.119   4.5771   97.077   2.3162  102.475   2.2333 -5.398758 3.217460 
1 1 1   11    7   23 o  115.630   1.5366  133.730   3.5515  127.532   4.9516  140.297   5.0968  112.871   2.1935  118.388   2.1526 -5.516335 3.073267 
1 1 1   11    7   24 o  102.995   1.5940  106.189   3.2808  100.468   4.6038  112.091   4.6767  100.174   2.2979  105.815   2.2098 -5.640823 3.188054 
1 1 1   11    7   25 o   75.695   1.9289   57.597   2.9095   52.875   4.1643   62.099   4.0667   72.647   2.8661   78.743   2.5822 -6.096275 3.857800 
1 1 1   11    7   26 o   91.588   1.6846   84.072   3.0803   78.098   4.3465   90.101   4.3660   88.312   2.4609   94.864   2.3012 -6.552528 3.369169 
1 1 1   11    7   27 o  128.382   1.4988  164.789   3.8458  157.091   5.3401  173.084   5.5432  125.270   2.1314  131.494   2.1078 -6.223587 2.997598 
1 1 1   11    7   28 o   58.749   2.4858   34.492   2.9150   31.761   3.9974   37.594   4.2598   56.272   3.5519   61.226   3.4787 -4.953880 4.971679 
1 1 1   11    7   29 o  106.081   1.5688  112.637   3.3273  113.900   4.7758  111.446   4.6384  106.658   2.2388  105.505   2.1982 1.153130 3.137563 
1 1 1   11    7   30 o   91.159   1.6847   83.206   3.0708   83.741   4.3991   82.697   4.2884   91.444   2.4054   90.875   2.3595 0.5690384 3.369430 
1 1 1   11    7   31 o  120.306   1.5004  144.885   3.6099  143.191   5.0812  146.611   5.1296  119.595   2.1243  121.016   2.1194 -1.420364 3.000762 
1 1 1   11    7   32 o   49.117   2.7401   24.218   2.6914   24.485   3.7918   23.946   3.8207   49.392   3.8385   48.842   3.9113 0.5503845 5.480183 
1 1 1   11    7   33 o   94.811   1.6331   90.001   3.0965   91.125   4.4161   88.913   4.3430   95.394   2.3147   94.229   2.3045 1.164436 3.266270 
1 1 1   11    7   34 o  113.139   1.5138  128.084   3.4244  131.838   4.9125  124.536   4.7760  114.750   2.1405  111.527   2.1412 3.222778 3.027608 
1 1 1   11    7   35 o  101.261   1.5968  102.680   3.2338  102.267   4.5787  103.091   4.5677  101.058   2.2654  101.465   2.2509 -0.4070740 3.193527 
1 1 1   11    7   36 o   24.813   5.3096   6.0826   2.8396   7.7326   4.4353   4.9366   3.6964   27.241   7.7626   22.385   7.2462 4.856110 10.61913 
1 1 1   11    7   37 o  140.859   1.5101  198.659   4.2540  197.289   5.9845  200.059   6.0482  140.369   2.1317  141.350   2.1394 -0.9813538 3.020152 
1 1 1   11    7   38 o  104.045   1.5766  108.348   3.2796  105.127   4.5710  111.765   4.7083  102.453   2.2308  105.638   2.2285 -3.185310 3.153188 
1 1 1   11    7   39 o  185.262   1.6654  343.554   6.1675  352.824   8.8967  334.978   8.5576  187.664   2.3704  182.861   2.3399 4.803482 3.330766 
1 1 1   11    7   40 o   70.214   2.0751   49.773   2.8931   53.295   3.9585   45.734   4.2389   72.913   2.7145   67.514   3.1393 5.398666 4.150154 
1 1 1   11    7   41 o   64.669   2.0896   41.966   2.7014   43.243   3.8116   40.677   3.8292   65.662   2.9025   63.677   3.0068 1.984856 4.179137 
1 1 1   11    7   42 o   75.844   1.8862   57.590   2.8550   52.513   3.9616   63.076   4.1182   72.366   2.7372   79.322   2.5959 -6.955681 3.772389 
1 1 1   11    7   43 o   95.638   1.6157   91.646   3.0897   94.525   4.3900   88.820   4.3491   97.128   2.2599   94.147   2.3098 2.980812 3.231429 
1 1 1   11    7   44 o  116.312   1.5255  135.537   3.5485  137.100   5.0389  133.999   4.9981  116.978   2.1538  115.646   2.1609 1.331398 3.050990 
1 1 1   11    7   45 o   25.377   4.9085   6.7698   2.6062   8.4019   3.6828   5.1327   3.6885   28.157   6.6399   22.596   7.2309 5.560785 9.816990 
1 1 1   11    7   46 o  110.541   1.5583  122.451   3.4433  128.152   4.9110  116.939   4.8291  113.075   2.1716  108.007   2.2355 5.067802 3.116628 
1 1 1   11    7   47 o   93.254   1.6911   87.180   3.1534   84.928   4.4144   89.527   4.5062   92.024   2.3985   94.485   2.3846 -2.460648 3.382200 
1 1 1   11    7   48 o  129.297   1.5469  167.579   3.9993  167.201   5.5947  167.973   5.7191  129.151   2.1659  129.443   2.2091 -0.2913818 3.093787 
1 1 1   11    7   49 o   69.952   2.0740   49.320   2.8931   52.403   4.0330   46.052   4.1524   72.227   2.7919   67.677   3.0678 4.549660 4.148028 
1 1 1   11    7   50 o   90.525   1.7557   82.204   3.1775   79.712   4.4211   84.866   4.5699   89.107   2.4808   91.942   2.4852 -2.834618 3.511472 
1 1 1   11    7   51 o   83.900   1.8619   70.719   3.1225   71.113   4.3513   70.300   4.4835   84.148   2.5855   83.652   2.6799 0.4959488 3.723796 
1 1 1   11    7   52 o   91.974   1.7831   84.977   3.2796   84.315   4.6647   85.623   4.6118   91.616   2.5458   92.332   2.4974 -0.7157516 3.566229 
1 1 1   11    7   53 o  115.236   1.6632  133.190   3.8305  127.048   5.3133  139.838   5.5274  112.471   2.3621  118.001   2.3421 -5.530106 3.326402 
1 1 1   11    7   54 o   66.670   2.3099   44.860   3.0796   44.157   4.3666   45.556   4.3439   66.144   3.3008   67.196   3.2323 -1.051994 4.619883 
1 1 1   11    7   55 o   47.422   3.2364   22.917   3.0685   23.781   4.3797   22.083   4.3004   48.309   4.5330   46.536   4.6206 1.773094 6.472852 
1 1 1   11    7   56 o   71.856   2.2768   52.309   3.2611   56.919   4.5974   47.640   4.6266   75.087   3.0614   68.625   3.3709 6.461700 4.553560 
1 1 1   11    7   57 o   23.905   5.5564   5.8949   3.1061   4.6733   4.3342   7.1847   4.4534   22.040   7.8194   25.771   7.8963 -3.731422 11.11282 
1 1 1   11    7   58 o   54.516   3.0230   30.334   3.2941   31.747   4.6921   28.961   4.6258   55.786   4.2054   53.246   4.3437 2.539520 6.045948 
1 1 1   11    7   59 o  102.711   1.9319  106.458   3.9656  106.819   5.5103  106.070   5.7116  102.910   2.6773  102.512   2.7858 0.3980637 3.863755 
1 1 1   11    7   60 o   46.541   3.7136   22.564   3.4325   25.165   4.8096   19.863   4.9003   49.404   4.8676   43.677   5.6097 5.727028 7.427159 
1 1 1   11    7   61 o   99.427   1.9662   99.860   3.9092   98.015   5.5336  101.698   5.5232   98.500   2.8090  100.354   2.7519 -1.854195 3.932307 
1 1 1   11    7   62 o   43.939   3.8749   20.138   3.3964   18.653   4.8247   21.596   4.7820   42.257   5.7088   45.621   5.2410 -3.364910 7.749716 
1 1 1   11    7   63 o   78.459   2.2806   62.495   3.5777   64.466   5.0953   60.578   5.0248   79.689   3.1970   77.228   3.2532 2.460724 4.561134 
1 1 1   11    7   64 o   24.843   5.6994   6.6080   3.3121   4.7055   4.7019   8.4819   4.6663   22.184   8.1168   27.502   8.0031 -5.318800 11.39879 
1 1 1   11    7   65 o   55.805   3.0328   31.932   3.3823   30.272   4.7424   33.651   4.8253   54.304   4.3666   57.307   4.2100 -3.003342 6.065565 
1 1 1   11    7   66 o   61.610   2.8544   38.970   3.5042   35.160   4.9511   42.794   4.9602   58.513   4.2307   64.706   3.8329 -6.192234 5.708775 
1 1 1   11    7   67 o   47.795   3.6296   23.827   3.4632   24.522   4.8048   23.076   4.9962   48.591   4.9442   47.000   5.3151 1.590931 7.259156 
1 1 1   11    7   68 o   67.295   2.8733   46.578   3.8660   47.322   5.4317   45.814   5.5036   67.868   4.0017   66.723   4.1242 1.145020 5.746522 
1 1 1   11    7   69 o   38.080   5.3949   16.071   4.0328   13.027   5.5851   19.388   5.8292   33.678   8.3278   42.483   6.8607 -8.804592 10.78988 
1 1 1   11    7   70 o   48.511   4.7479   26.252   4.2971   33.234   5.9760   18.777   6.1834   56.308   5.3065   40.714   7.8747 15.59346 9.495791 
1 1 1   11    7   71 o   31.517   6.9204   11.890   4.8210   11.239   6.9387   12.496   6.7032   30.727   9.9261   32.308   9.6457 -1.581739 13.84075 
1 1 1   11    7   72 o   33.448   7.6239   13.927   5.8412   12.146   8.3043   15.672   8.2177   31.533   10.859   35.364   10.705 -3.831484 15.24782 
1 1 1   11    7   73 o   75.845   4.1092   61.499   6.1786   68.830   8.6203   53.753   8.8604   80.878   5.3292   70.812   6.2563 10.06636 8.218357 
1 1 1   11    7   74 o   22.181   6.8860   1.6907   5.8959  -0.2334   8.1204   3.8360   8.5743   20.711   9.3239   23.651   10.136 -2.940609 13.77196 
1 1 1   11    7   75 o   41.442   11.143   30.567   13.017   37.249   18.544   24.076   18.277   45.324   16.165   37.560   15.341 7.764629 22.28586 
1 1 1   11    7   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    7   77 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    8    0 o  149.983   3.0538  228.124   7.7943  221.676   15.815  230.192   8.9577  148.396   5.3437  151.570   2.9575 0.000000 0.000000 
1 1 1   11    8    1 o  213.395   1.8452  455.449   7.8685  443.714   10.863  468.402   11.413  210.510   2.5802  216.280   2.6384 -5.770615 3.690344 
1 1 1   11    8    2 o  244.973   2.0274  601.064   9.9328  599.103   14.000  603.051   14.094  244.571   2.8622  245.374   2.8720 -0.8030396 4.054715 
1 1 1   11    8    3 o  156.061   1.7419  243.082   5.3555  248.164   8.3664  239.554   6.9707  157.424   2.6573  154.699   2.2530 2.725174 3.483843 
1 1 1   11    8    4 o   75.497   2.3490   57.111   3.5325   64.197   5.0766   50.459   4.9186   80.044   3.1712   70.951   3.4662 9.093048 4.697950 
1 1 1   11    8    5 o   59.236   2.6502   34.955   3.1239   37.417   4.7118   33.024   4.1729   61.080   3.8571   57.391   3.6355 3.688156 5.300343 
1 1 1   11    8    6 f  128.245   1.5808  164.629   4.0546  165.294   5.7524  163.973   5.7158  128.502   2.2382  127.988   2.2330 0.5141220 3.161616 
1 1 1   11    8    7 o   81.190   2.3325   66.272   3.7713   59.447   5.3479   73.024   5.3190   77.009   3.4723   85.371   3.1152 -8.362251 4.664924 
1 1 1   11    8    8 o  214.480   1.8408  460.303   7.8923  450.364   10.951  471.044   11.384  212.075   2.5819  216.885   2.6245 -4.809402 3.681597 
1 1 1   11    8    9 o  152.356   1.7034  233.053   5.1443  227.223   7.7600  237.624   6.8711  150.638   2.5757  154.073   2.2298 -3.435089 3.406823 
1 1 1   11    8   10 o  128.233   1.5720  164.606   4.0311  160.887   5.6886  168.357   5.7131  126.777   2.2436  129.689   2.2026 -2.912338 3.144035 
1 1 1   11    8   11 o  196.068   1.7387  384.800   6.8171  378.589   9.5509  391.250   9.7333  194.456   2.4558  197.680   2.4619 -3.224106 3.477331 
1 1 1   11    8   12 o   34.366   4.9630   12.363   3.2959   12.689   4.6077   12.021   4.7165   34.872   6.8508   33.860   7.1827 1.012444 9.925935 
1 1 1   11    8   13 o   79.255   2.2536   62.964   3.5695   63.598   4.9667   62.286   5.1335   79.672   3.1170   78.839   3.2557 0.8332520 4.507253 
1 1 1   11    8   14 o  237.080   2.1128  563.424   9.9358  560.194   15.022  565.937   13.247  236.448   3.1766  237.712   2.7864 -1.263550 4.225539 
1 1 1   11    8   15 o  185.514   1.8032  345.117   6.6459  339.999   9.9509  349.238   8.9292  184.256   2.7003  186.772   2.3904 -2.516281 3.606327 
1 1 1   11    8   16 o  171.780   1.7518  295.674   5.9731  293.658   9.0022  297.260   7.9836  171.243   2.6285  172.317   2.3165 -1.074524 3.503619 
1 1 1   11    8   17 o  192.325   1.7167  370.247   6.6025  363.735   9.2436  377.031   9.4340  190.599   2.4249  194.051   2.4308 -3.451706 3.433485 
1 1 1   11    8   18 o  130.116   1.6975  169.208   4.3531  171.315   6.7776  167.729   5.6794  130.790   2.5910  129.441   2.1938 1.348984 3.395038 
1 1 1   11    8   19 o  179.878   1.6534  323.601   5.9446  313.283   8.2354  334.826   8.5898  176.889   2.3278  182.868   2.3486 -5.978867 3.306798 
1 1 1   11    8   20 o  188.672   1.8284  357.850   6.8512  344.144   10.202  369.109   9.2466  185.350   2.7520  191.994   2.4080 -6.644150 3.656818 
1 1 1   11    8   21 o  104.965   2.0450  111.061   4.2631  117.850   5.8147  103.170   6.2687  108.470   2.6803  101.461   3.0892 7.008118 4.089903 
1 1 1   11    8   22 o   50.458   2.9476   25.576   2.9729   24.889   4.2350   26.244   4.1744   49.785   4.2533   51.131   4.0820 -1.345795 5.895222 
1 1 1   11    8   23 o   67.819   2.2169   46.082   3.0062   46.917   4.3105   45.291   4.1947   68.417   3.1502   67.222   3.1200 1.194626 4.433730 
1 1 1   11    8   24 o   96.539   1.8912   93.769   3.5939   90.952   5.5557   95.796   4.7128   95.271   2.9157   97.807   2.4092 -2.535629 3.782313 
1 1 1   11    8   25 o  167.558   1.8543  281.309   6.2119  277.874   8.8671  284.620   8.7051  166.549   2.6620  168.568   2.5821 -2.018250 3.708558 
1 1 1   11    8   26 o  213.411   2.0892  455.332   8.9008  473.873   13.077  439.328   12.149  217.441   3.0070  209.382   2.9013 8.059189 4.178451 
1 1 1   11    8   27 o  173.086   2.0390  301.838   7.0040  315.866   9.4753  284.942   10.399  177.569   2.6681  168.603   3.0840 8.966064 4.077908 
1 1 1   11    8   28 o   95.793   1.8445   91.905   3.4739   91.989   5.4373   91.846   4.5156   95.815   2.8374   95.771   2.3575 0.4450989E-01 3.689007 
1 1 1   11    8   29 o  102.562   1.6312  105.386   3.3441  101.921   4.7463  108.801   4.7124  100.885   2.3523  104.240   2.2604 -3.354927 3.262315 
1 1 1   11    8   30 o  196.337   1.8574  386.164   7.2261  386.019   9.5880  386.355   10.994  196.319   2.4420  196.356   2.7995 -0.3697205E-01 3.714896 
1 1 1   11    8   31 o   69.873   2.4049   48.957   3.3445   49.141   4.9849   48.806   4.5103   69.982   3.5616   69.764   3.2326 0.2181320 4.809835 
1 1 1   11    8   32 f  194.364   1.7028  377.692   6.6122  364.468   9.0965  392.508   9.6284  190.766   2.3842  197.962   2.4319 -7.196121 3.405651 
1 1 1   11    8   33 o   85.479   2.2275   72.242   3.7812   64.023   5.0093   83.127   5.7649   79.908   3.1344   91.050   3.1658 -11.14240 4.454963 
1 1 1   11    8   34 o  168.820   1.5859  285.037   5.3502  276.583   7.3821  294.391   7.7650  166.189   2.2210  171.451   2.2645 -5.261765 3.171871 
1 1 1   11    8   35 f   49.905   3.0895   25.203   3.0207   24.274   4.7290   25.844   3.9261   49.091   4.8165   50.718   3.8705 -1.627007 6.178919 
1 1 1   11    8   36 o  203.590   1.7594  415.296   7.1637  418.722   10.189  411.948   10.074  204.419   2.4922  202.760   2.4842 1.658951 3.518862 
1 1 1   11    8   37 o   34.950   4.2702   13.077   2.8191   16.356   3.8463   9.2701   4.1438   40.288   4.7735   29.612   7.0819 10.67558 8.540487 
1 1 1   11    8   38 o   34.605   3.9641   12.390   2.6434   14.651   3.7411   10.136   3.7355   38.116   4.9076   31.094   6.2267 7.022236 7.928205 
1 1 1   11    8   39 o   72.052   1.9925   52.189   2.8602   57.551   4.0499   46.853   4.0400   75.763   2.6728   68.340   2.9558 7.423279 3.985025 
1 1 1   11    8   40 o   60.302   2.2649   36.510   2.7312   35.814   3.8633   37.205   3.8618   59.726   3.2342   60.879   3.1717 -1.152843 4.529875 
1 1 1   11    8   41 o   75.524   1.8694   57.184   2.8231   56.481   3.9438   57.922   4.0431   75.049   2.6274   75.998   2.6600 -0.9485016 3.738883 
1 1 1   11    8   42 o   73.904   1.9012   54.793   2.8099   54.034   3.9743   55.552   3.9731   73.391   2.7077   74.418   2.6695 -1.027168 3.802307 
1 1 1   11    8   43 o  115.071   1.5067  132.691   3.4668  132.469   4.8545  132.921   4.9526  114.975   2.1111  115.166   2.1502 -0.1911926 3.013314 
1 1 1   11    8   44 o   99.586   1.5885   99.427   3.1636  100.831   4.4738   98.022   4.4742  100.291   2.2304   98.881   2.2624 1.410324 3.177004 
1 1 1   11    8   45 o  109.227   1.5342  119.614   3.3508  121.835   4.7218  117.362   4.7557  110.252   2.1414  108.203   2.1976 2.049042 3.068392 
1 1 1   11    8   46 o  106.793   1.5531  114.326   3.3150  113.950   4.6021  114.732   4.7792  106.615   2.1583  106.971   2.2339 -0.3560486 3.106166 
1 1 1   11    8   47 o   95.161   1.6098   90.815   3.0634   88.982   4.2897   92.723   4.3761   94.182   2.2773   96.141   2.2759 -1.959633 3.219609 
1 1 1   11    8   48 o   28.571   4.6200   8.7503   2.6008   10.556   3.6684   6.9255   3.6878   31.634   6.0151   25.508   7.0140 6.126785 9.239997 
1 1 1   11    8   49 o   18.130   5.0014   2.1831   2.6180   2.2603   3.6781   2.1038   3.7273   18.193   7.0593   18.068   7.0867 0.1243877 10.00274 
1 1 1   11    8   50 o  101.284   1.6269  102.966   3.2951  105.530   4.6814  100.449   4.6389  102.536   2.2828  100.031   2.3187 2.504753 3.253874 
1 1 1   11    8   51 o   92.072   1.7447   85.096   3.2111   82.088   4.4594   88.335   4.6278   90.384   2.4669   93.760   2.4679 -3.375755 3.489432 
1 1 1   11    8   52 o   38.700   3.6829   15.397   2.8343   13.686   4.0382   17.058   3.9790   36.515   5.5295   40.885   4.8661 -4.369640 7.365752 
1 1 1   11    8   53 o   21.186   5.2128   3.8941   2.8644   1.3352   3.9888   6.6189   4.1160   17.458   7.1549   24.913   7.5828 -7.454266 10.42554 
1 1 1   11    8   54 o   45.349   3.3426   21.091   3.0050   17.713   4.1996   24.634   4.3016   41.545   5.0542   49.152   4.3758 -7.606892 6.685243 
1 1 1   11    8   55 o   25.620   5.3436   6.9696   3.0744   4.0588   4.3416   9.8971   4.3541   21.220   7.7961   30.020   7.3100 -8.800165 10.68721 
1 1 1   11    8   56 o   40.434   3.9528   16.904   3.1928   15.815   4.4282   18.084   4.6079   39.060   5.6685   41.808   5.5108 -2.747780 7.905695 
1 1 1   11    8   57 o   59.861   2.7677   36.670   3.2955   38.891   4.5272   34.167   4.8064   61.866   3.6589   57.856   4.1537 4.010674 5.535420 
1 1 1   11    8   58 o   78.688   2.2212   62.726   3.4932   65.692   4.9597   59.806   4.9207   80.554   3.0785   76.822   3.2027 3.731766 4.442332 
1 1 1   11    8   59 o   71.806   2.3837   52.378   3.4194   54.475   4.7970   50.212   4.8756   73.299   3.2722   70.313   3.4670 2.985603 4.767363 
1 1 1   11    8   60 f   25.075   5.6340   6.7567   3.2528   4.8336   4.6250   8.6391   4.5758   22.341   8.0623   27.808   7.8719 -5.467030 11.26799 
1 1 1   11    8   61 o   19.596   5.4516   2.3532   3.2875  -0.3147   4.6793   4.9537   4.6199   16.783   7.3421   22.409   8.0606 -5.625801 10.90320 
1 1 1   11    8   62 o   41.690   4.3844   18.997   3.4248   13.503   4.8763   24.346   4.8111   34.899   7.2300   48.481   4.9618 -13.58258 8.768806 
1 1 1   11    8   63 o   53.150   3.2077   29.087   3.4031   27.042   4.8136   31.131   4.8118   51.227   4.6983   55.074   4.3685 -3.847237 6.415398 
1 1 1   11    8   64 o   40.369   4.3018   17.406   3.3587   14.570   4.6801   20.418   4.8230   36.517   6.6546   44.222   5.4532 -7.705387 8.603549 
1 1 1   11    8   65 o   47.051   3.6801   23.081   3.4571   23.335   4.7697   22.799   5.0178   47.385   5.0329   46.716   5.3705 0.6693840 7.360198 
1 1 1   11    8   66 o   26.011   6.0930   7.5097   3.7239   6.2215   5.2214   8.8433   5.3127   24.258   8.5849   27.764   8.6484 -3.505562 12.18591 
1 1 1   11    8   67 f   38.060   5.3946   16.323   3.9537   16.940   5.4131   15.617   5.7885   39.074   7.1966   37.046   8.0384 2.028015 10.78920 
1 1 1   11    8   68 o   46.188   5.1105   23.149   4.7168   22.668   6.5124   23.680   6.8408   45.739   7.1192   46.638   7.3339 -0.8994560 10.22103 
1 1 1   11    8   69 o   64.518   4.1367   44.180   5.3269   46.665   7.4731   41.614   7.5950   66.506   5.6184   62.530   6.0731 3.976593 8.273377 
1 1 1   11    8   70 f   30.552   7.5229   11.127   5.6844   12.788   7.8688   9.3138   8.2206   32.317   10.575   28.788   10.702 3.528767 15.04573 
1 1 1   11    8   71 o   67.202   4.6966   48.815   6.3069   47.704   9.0315   49.873   8.8112   66.329   6.8081   68.076   6.4716 -1.747002 9.393191 
1 1 1   11    8   72 o   30.980   7.5418   11.868   5.7937   15.377   8.2729   8.4912   8.1165   34.480   10.803   27.480   10.527 6.999771 15.08360 
1 1 1   11    8   73 o   30.893   9.4198   7.9537   11.628   24.216   16.382  -8.5614   16.509   37.643   14.829   24.144   11.620 13.49868 18.83959 
1 1 1   11    8   74 o   44.561   10.299   32.040   11.685   48.839   16.969   16.889   16.115   55.378   14.966   33.744   14.152 21.63406 20.59735 
1 1 1   11    8   75 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    9    0 o  396.087   4.3952  1576.05   34.791  1585.74   49.774  1566.79   48.649  397.263   6.2681  394.911   6.1629 0.000000 0.000000 
1 1 1   11    9    1 o  139.339   1.9808  192.986   5.1158  198.408   9.2170  190.572   6.1500  140.702   3.2754  137.977   2.2286 2.724472 3.961687 
1 1 1   11    9    2 o  296.457   2.3741  880.790   14.075  889.551   20.076  872.320   19.738  297.904   3.3696  295.009   3.3454 2.894379 4.748249 
1 1 1   11    9    3 o  137.868   1.9246  158.977   4.6185  131.738   5.2052  259.795   10.014  114.716   2.2687  161.020   3.1096 -46.30422 3.849224 
1 1 1   11    9    4 o   40.201   3.6114   16.270   2.8908   14.368   4.0498   18.245   4.1277   37.792   5.3581   42.610   4.8437 -4.818127 7.222898 
1 1 1   11    9    5 o   40.136   3.5877   16.207   2.8778   16.807   4.0520   15.597   4.0879   40.891   4.9546   39.381   5.1902 1.509960 7.175456 
1 1 1   11    9    6 o   69.962   2.4366   50.356   3.2941   43.303   5.1639   55.195   4.2773   65.696   3.9302   74.227   2.8812 -8.530930 4.873158 
1 1 1   11    9    7 o  182.490   1.6788  333.222   6.1251  341.131   8.8116  325.828   8.5202  184.583   2.3869  180.398   2.3615 4.185135 3.357671 
1 1 1   11    9    8 f  181.469   1.6738  329.374   6.0707  320.765   8.3988  338.791   8.7848  178.990   2.3462  183.947   2.3879 -4.956650 3.347584 
1 1 1   11    9    9 o  141.763   1.5640  201.188   4.4343  200.904   6.2794  201.469   6.2627  141.663   2.2163  141.863   2.2073 -0.1997528 3.127975 
1 1 1   11    9   10 o   95.898   1.7395   92.092   3.3363   92.451   4.7153   91.731   4.7213   96.086   2.4537   95.710   2.4665 0.3756332 3.479068 
1 1 1   11    9   11 o  173.569   1.6404  301.341   5.6911  309.747   8.2269  293.627   7.8811  175.886   2.3387  171.252   2.3010 4.634583 3.280886 
1 1 1   11    9   12 o  158.395   1.7113  251.604   5.3751  248.251   8.1217  254.218   7.1701  157.440   2.5793  159.350   2.2498 -1.909790 3.422623 
1 1 1   11    9   13 o  126.526   1.5691  160.176   3.9696  155.801   5.5373  164.802   5.6936  124.750   2.2194  128.303   2.2188 -3.553261 3.138259 
1 1 1   11    9   14 o  187.035   1.6914  350.118   6.3253  343.145   8.8254  357.484   9.0702  185.121   2.3837  188.948   2.4002 -3.826477 3.382730 
1 1 1   11    9   15 o  131.033   1.5564  171.730   4.0767  164.339   5.6766  179.602   5.8583  128.123   2.2153  133.942   2.1869 -5.819687 3.112877 
1 1 1   11    9   16 o  165.309   1.6068  273.607   5.3120  272.345   7.5388  274.851   7.4860  164.929   2.2855  165.688   2.2590 -0.7594910 3.213512 
1 1 1   11    9   17 o   83.216   2.0948   67.060   3.4248   83.191   5.5002   56.846   4.3767   91.111   3.0184   75.321   2.9054 15.78976 4.189503 
1 1 1   11    9   18 o   37.545   4.0632   14.511   2.9360   17.428   4.1832   11.680   4.1217   41.620   5.0255   33.470   6.3862 8.149544 8.126483 
1 1 1   11    9   19 o   64.676   2.3259   42.106   2.9960   39.530   4.3528   44.424   4.1299   62.780   3.4667   66.572   3.1019 -3.792168 4.651843 
1 1 1   11    9   20 o   50.042   2.9695   25.182   2.9684   24.035   4.2296   26.295   4.1671   48.911   4.3237   51.173   4.0716 -2.261265 5.939054 
1 1 1   11    9   21 o  128.911   1.6688  166.636   4.2800  168.715   5.7847  164.121   6.3621  129.810   2.2281  128.011   2.4850 1.799057 3.337632 
1 1 1   11    9   22 o   36.401   4.9492   13.858   3.4698   14.485   4.9058   13.230   4.9083   37.270   6.8366   35.532   7.1581 1.737808 9.898361 
1 1 1   11    9   23 o   83.037   1.9102   69.211   3.1661   65.223   4.5240   73.040   4.4324   80.682   2.8036   85.392   2.5953 -4.710358 3.820471 
1 1 1   11    9   24 o   74.752   2.0722   56.023   3.0967   54.866   4.4126   57.147   4.3469   73.988   2.9820   75.516   2.8781 -1.528183 4.144380 
1 1 1   11    9   25 o   91.602   1.7722   84.043   3.2435   84.133   4.6921   83.960   4.4887   91.646   2.5599   91.558   2.4513 0.8776855E-01 3.544299 
1 1 1   11    9   26 o  131.479   1.5491  172.979   4.0696  175.458   5.9033  170.734   5.6179  132.372   2.2298  130.584   2.1511 1.788010 3.098258 
1 1 1   11    9   27 o  158.012   1.5824  250.038   4.9999  248.253   7.1170  251.778   7.0256  157.453   2.2601  158.571   2.2153 -1.118179 3.164714 
1 1 1   11    9   28 o  108.370   1.7258  117.220   3.6923  120.118   5.7300  115.162   4.8284  109.498   2.6165  107.241   2.2512 2.257301 3.451628 
1 1 1   11    9   29 o  127.972   1.5523  163.926   3.9709  156.350   5.5622  171.801   5.6708  124.955   2.2257  130.989   2.1646 -6.033356 3.104691 
1 1 1   11    9   30 o   49.652   3.2150   24.840   3.1123   24.621   4.9793   24.981   3.9872   49.438   5.0359   49.866   3.9980 -0.4282303 6.429931 
1 1 1   11    9   31 o  136.107   1.6462  185.854   4.4515  188.200   5.9832  182.944   6.6622  137.085   2.1823  135.130   2.4651 1.955078 3.292301 
1 1 1   11    9   32 o  124.370   1.5433  154.784   3.8366  147.611   5.3456  162.405   5.5098  121.400   2.2017  127.341   2.1634 -5.941719 3.086678 
1 1 1   11    9   33 o  113.712   1.5655  129.619   3.5560  122.272   5.0285  136.968   5.0295  110.481   2.2757  116.943   2.1504 -6.461861 3.130992 
1 1 1   11    9   34 o   60.896   2.3948   37.290   2.9110   34.812   4.1330   39.729   4.1009   58.876   3.5099   62.916   3.2590 -4.039291 4.789639 
1 1 1   11    9   35 o   21.253   5.1597   4.0433   2.7360   5.8455   3.8468   2.1981   3.8924   23.913   7.3412   18.594   7.2523 5.319101 10.31936 
1 1 1   11    9   36 o   33.010   4.2293   11.233   2.7264   12.351   3.8898   10.153   3.8225   34.943   5.5659   31.077   6.3694 3.866083 8.458611 
1 1 1   11    9   37 o  166.097   1.5821  276.328   5.2548  271.527   7.3469  281.356   7.5188  164.622   2.2315  167.573   2.2434 -2.951080 3.164235 
1 1 1   11    9   38 o   78.126   1.8404   61.210   2.8722   57.320   4.0311   65.222   4.0935   75.599   2.6661   80.653   2.5377 -5.053780 3.680737 
1 1 1   11    9   39 o   67.387   2.0897   45.560   2.8114   41.952   3.9234   49.368   4.0305   64.639   3.0349   70.134   2.8734 -5.495590 4.179346 
1 1 1   11    9   40 o   29.445   4.6216   9.2624   2.6649   7.2886   3.8050   11.163   3.7335   26.241   7.0844   32.649   5.9370 -6.407747 9.243239 
1 1 1   11    9   41 o   57.183   2.7854   33.001   3.1727   33.544   4.3181   32.364   4.6771   57.717   3.7408   56.650   4.1281 1.066467 5.570840 
1 1 1   11    9   42 o   62.869   2.1317   39.703   2.6801   40.426   3.8057   38.992   3.7750   63.438   2.9995   62.300   3.0297 1.138222 4.263354 
1 1 1   11    9   43 o   47.431   2.7780   22.838   2.6056   26.807   3.6907   18.894   3.6790   51.602   3.5761   43.261   4.2521 8.340347 5.556005 
1 1 1   11    9   44 o   71.275   1.9551   51.034   2.7865   52.374   3.9515   49.708   3.9299   72.209   2.7361   70.341   2.7935 1.868462 3.910252 
1 1 1   11    9   45 o   49.064   2.7208   24.429   2.6532   21.581   3.7860   27.177   3.7194   46.209   4.0966   51.919   3.5819 -5.710625 5.441689 
1 1 1   11    9   46 o  115.732   1.5136  134.302   3.5022  139.224   4.9926  129.534   4.9141  117.823   2.1187  113.642   2.1621 4.180779 3.027118 
1 1 1   11    9   47 o   45.296   3.0401   21.178   2.6568   27.835   3.7882   14.733   3.7272   52.523   3.6062   38.069   4.8953 14.45388 6.080192 
1 1 1   11    9   48 o   54.898   2.4473   30.343   2.6825   32.913   3.8906   28.014   3.7036   57.117   3.4058   52.679   3.5153 4.437531 4.894571 
1 1 1   11    9   49 o   18.046   5.0136   2.1272   2.6477   1.8802   3.8279   2.3539   3.6662   17.876   7.1282   18.216   7.0521 -0.3397045 10.02714 
1 1 1   11    9   50 o   84.234   1.8441   71.393   3.1065   71.997   4.3786   70.781   4.4080   84.597   2.5879   83.872   2.6278 0.7251968 3.688191 
1 1 1   11    9   51 o   68.206   2.1509   46.876   2.9317   45.358   4.0488   48.551   4.2508   67.050   3.0192   69.361   3.0643 -2.310722 4.301782 
1 1 1   11    9   52 o   95.737   1.7593   92.271   3.3673   95.529   4.7735   89.045   4.7507   97.428   2.4497   94.045   2.5257 3.383057 3.518591 
1 1 1   11    9   53 f   45.412   3.2007   21.100   2.9053   21.973   4.1147   20.233   4.1027   46.369   4.4369   44.456   4.6143 1.912930 6.401411 
1 1 1   11    9   54 o   64.063   2.4605   41.628   3.1508   41.155   4.5142   42.077   4.3999   63.692   3.5438   64.434   3.4143 -0.7421036 4.920920 
1 1 1   11    9   55 o   28.339   5.2880   8.8398   3.0885   11.107   4.4409   6.7158   4.2983   31.768   7.1608   24.910   7.7830 6.857693 10.57598 
1 1 1   11    9   56 o   68.606   2.4593   47.977   3.3621   50.548   4.6483   45.157   4.8687   70.595   3.2923   66.616   3.6542 3.978554 4.918591 
1 1 1   11    9   57 o   18.014   5.3378   1.0273   3.2619   1.9899   4.5738   0.0310   4.6532   18.908   7.6907   17.119   7.4040 1.788647 10.67552 
1 1 1   11    9   58 o   32.443   5.2023   11.725   3.3033   10.519   4.6932   12.909   4.6504   30.640   7.6692   34.246   7.0313 -3.605749 10.40458 
1 1 1   11    9   59 o   35.521   4.8548   13.865   3.3235   13.444   4.6746   14.295   4.7260   34.936   6.9367   36.107   6.7940 -1.170536 9.709635 
1 1 1   11    9   60 o   48.653   3.5244   24.525   3.4285   25.075   4.8346   23.968   4.8627   49.227   4.9105   48.079   5.0570 1.148186 7.048849 
1 1 1   11    9   61 o   60.747   2.9666   37.822   3.6018   39.199   5.0763   36.427   5.1112   61.893   4.1009   59.601   4.2878 2.291492 5.933187 
1 1 1   11    9   62 o   18.809   5.5388   1.5435   3.4583   1.9705   4.8468   1.1006   4.9360   19.171   7.8769   18.446   7.7888 0.7244301 11.07755 
1 1 1   11    9   63 o   29.475   5.7413   9.8848   3.4947   9.2838   4.8632   10.526   5.0251   28.575   8.1239   30.374   8.1149 -1.799723 11.48260 
1 1 1   11    9   64 o   21.010   5.7493   3.4846   3.4871   1.7786   4.7470   5.4843   5.1393   18.719   7.7551   23.301   8.4898 -4.581274 11.49863 
1 1 1   11    9   65 o   14.598   4.8612  -5.5778   3.7612  -2.0366   5.2356  -9.3541   5.4067   16.335   7.4129   12.861   6.2907 3.474149 9.722304 
1 1 1   11    9   66 o   57.659   3.7615   34.980   4.3068   38.802   6.0147   30.959   6.1696   61.093   4.9226   54.225   5.6889 6.867878 7.523057 
1 1 1   11    9   67 o   45.511   5.2363   23.090   4.5690   18.307   6.4195   28.000   6.5043   39.879   8.3210   51.142   6.3590 -11.26329 10.47262 
1 1 1   11    9   68 o   23.016   6.5542   4.0343   4.7392   6.1753   6.2943   1.2320   7.2012   24.766   9.3332   21.267   9.2044 3.498625 13.10839 
1 1 1   11    9   69 o   60.534   4.4528   39.434   5.3319   46.234   7.6030   32.853   7.4794   66.025   5.7577   55.043   6.7941 10.98137 8.905698 
1 1 1   11    9   70 o   24.704   7.1582   3.4727   6.0387  -2.8180   8.4102   10.168   8.6761   20.031   9.1869   29.378   10.980 -9.346914 14.31643 
1 1 1   11    9   71 o   32.544   9.4048   13.697   10.522   1.9238   15.161   24.637   14.614   26.552   12.242   38.536   14.281 -11.98475 18.80955 
1 1 1   11    9   72 o   30.170   13.139   9.8226   14.847   9.8226   14.847  ?   ?    30.170   13.139  ?   ?       ?      ? 
1 1 1   11    9   73 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11    9   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   10    0 o  178.255   2.3557  317.806   8.3239  323.808   12.653  313.227   11.052  179.712   3.5235  176.797   3.1278 0.000000 0.000000 
1 1 1   11   10    1 o   78.923   2.0876   62.780   3.2630   59.521   4.8975   65.381   4.3757   77.058   3.1778   80.789   2.7081 -3.730865 4.175229 
1 1 1   11   10    2 o  130.481   1.5626  170.430   4.0776  173.439   5.7981  167.486   5.7355  131.620   2.2026  129.341   2.2172 2.279449 3.125277 
1 1 1   11   10    3 o   90.563   1.7919   82.133   3.2436   78.218   4.5551   86.161   4.6198   88.371   2.5773   92.754   2.4904 -4.383377 3.583891 
1 1 1   11   10    4 o   35.106   4.2384   12.745   2.8725   15.198   4.0707   10.313   4.0539   38.857   5.2380   31.355   6.6647 7.501440 8.476783 
1 1 1   11   10    5 o   53.263   2.7318   28.471   2.9099   27.992   4.1028   28.955   4.1278   52.812   3.8844   53.715   3.8424 -0.9028206 5.463698 
1 1 1   11   10    6 o   66.480   2.2378   44.329   2.9716   41.618   4.1902   47.073   4.2150   64.429   3.2518   68.531   3.0752 -4.102180 4.475591 
1 1 1   11   10    7 o   99.710   1.6812   99.564   3.3524   98.428   4.7454  100.695   4.7366   99.142   2.3932  100.279   2.3617 -1.137238 3.362326 
1 1 1   11   10    8 o  124.414   1.5756  154.622   3.9160  164.422   5.6917  145.813   5.3962  128.149   2.2207  120.679   2.2358 7.470749 3.151228 
1 1 1   11   10    9 o   32.948   4.7480   10.979   3.1138   17.865   4.6995   5.5904   4.1574   42.104   5.5808   23.792   7.6831 18.31272 9.496025 
1 1 1   11   10   10 o   48.582   3.0761   23.748   2.9783   26.240   4.2370   21.314   4.1874   51.116   4.1446   46.049   4.5467 5.067142 6.152211 
1 1 1   11   10   11 o   60.353   2.4810   36.612   2.9840   40.315   4.2301   32.945   4.2099   63.406   3.3357   57.301   3.6735 6.104820 4.962024 
1 1 1   11   10   12 o   29.095   5.0036   8.9208   2.8980   10.254   4.1027   7.5934   4.0940   31.245   6.7567   26.944   7.3818 4.301441 10.00722 
1 1 1   11   10   13 o   72.323   2.1373   52.477   3.0823   47.454   4.3288   57.643   4.3899   68.803   3.1458   75.844   2.8940 -7.041260 4.274505 
1 1 1   11   10   14 o  167.886   1.6160  282.107   5.4250  275.270   7.5875  289.258   7.7597  165.805   2.2881  169.966   2.2827 -4.161118 3.232043 
1 1 1   11   10   15 o  157.318   1.5853  247.827   4.9874  244.101   7.0691  251.519   7.0374  156.138   2.2637  158.497   2.2200 -2.358688 3.170658 
1 1 1   11   10   16 o  158.192   1.5942  250.389   5.0418  241.693   7.0309  259.596   7.2339  155.365   2.2627  161.018   2.2463 -5.653046 3.188371 
1 1 1   11   10   17 f  192.877   1.7330  372.383   6.6832  363.257   9.3232  382.029   9.5852  190.448   2.4477  195.306   2.4539 -4.858337 3.465954 
1 1 1   11   10   18 o  158.350   1.6046  251.116   5.0805  249.437   7.2487  252.737   7.1227  157.828   2.2964  158.873   2.2416 -1.045624 3.209105 
1 1 1   11   10   19 o  168.120   1.6414  283.059   5.5189  279.923   7.8068  286.192   7.8030  167.188   2.3347  169.053   2.3079 -1.864639 3.282864 
1 1 1   11   10   20 o  172.429   1.7535  298.436   6.0292  307.588   8.2943  288.183   8.7796  175.250   2.3664  169.607   2.5882 5.642975 3.506956 
1 1 1   11   10   21 o   50.101   3.2769   25.832   3.1803   22.525   4.9761   28.116   4.1350   47.285   5.2618   52.917   3.9071 -5.631516 6.553774 
1 1 1   11   10   22 o  170.144   1.7402  290.336   5.8972  294.344   8.0149  285.606   8.7078  171.439   2.3375  168.849   2.5786 2.590607 3.480397 
1 1 1   11   10   23 o   77.073   2.4263   59.840   3.7164   52.132   5.2561   67.546   5.2555   72.073   3.6464   82.073   3.2017 -9.999992 4.852537 
1 1 1   11   10   24 o  142.088   1.5686  202.156   4.4567  196.719   6.2750  207.690   6.3308  140.159   2.2386  144.017   2.1979 -3.858887 3.137201 
1 1 1   11   10   25 o   32.559   4.9466   11.429   3.1594   13.846   4.1818   8.2161   4.8225   37.036   5.6456   28.083   8.1243 8.953150 9.893276 
1 1 1   11   10   26 o  103.177   1.6732  106.672   3.4508  102.402   4.8743  110.964   4.8861  101.103   2.4106  105.251   2.3212 -4.148438 3.346441 
1 1 1   11   10   27 o   77.368   2.0035   60.006   3.0992   60.289   4.4439   59.739   4.3245   77.543   2.8654   77.193   2.8011 0.3500824 4.007082 
1 1 1   11   10   28 o   80.417   1.9321   64.896   3.1030   60.928   4.3919   68.851   4.3846   77.954   2.8170   82.880   2.6452 -4.926445 3.864236 
1 1 1   11   10   29 o   45.544   3.6625   21.743   3.1666   17.970   5.0998   24.110   4.0398   42.128   6.0527   48.960   4.1256 -6.831604 7.325044 
1 1 1   11   10   30 o  166.176   1.7281  276.337   5.7011  273.592   7.5971  279.876   8.6258  165.253   2.2986  167.099   2.5810 -1.846527 3.456218 
1 1 1   11   10   31 o   47.184   3.8344   23.279   3.4869   17.138   5.1252   28.571   4.7578   41.108   6.2337   53.259   4.4667 -12.15052 7.668803 
1 1 1   11   10   32 o  157.241   1.6911  247.503   5.2868  245.284   7.0860  250.290   7.9402  156.465   2.2644  158.018   2.5124 -1.553329 3.382283 
1 1 1   11   10   33 o   55.774   2.6299   31.274   2.9320   29.913   4.1210   32.668   4.1725   54.541   3.7779   57.007   3.6596 -2.466328 5.259763 
1 1 1   11   10   34 o   81.968   1.9886   67.558   3.2449   69.152   4.4128   65.681   4.7882   83.037   2.6572   80.898   2.9594 2.138794 3.977249 
1 1 1   11   10   35 o   88.207   1.8749   78.004   3.3026   77.342   4.5382   78.750   4.8152   87.816   2.5839   88.598   2.7174 -0.7821579 3.749810 
1 1 1   11   10   36 f   49.517   2.9118   24.714   2.8836   24.707   4.0656   24.721   4.0905   49.511   4.1058   49.523   4.1300 -0.1160431E-01 5.823598 
1 1 1   11   10   37 o   51.108   2.7560   26.324   2.8163   26.857   3.9655   25.781   4.0004   51.637   3.8398   50.580   3.9545 1.056778 5.511979 
1 1 1   11   10   38 f   24.053   5.1892   5.9609   2.7378   5.1317   3.8669   6.7943   3.8766   22.700   7.4135   25.406   7.2629 -2.705593 10.37835 
1 1 1   11   10   39 o   79.265   1.8404   62.982   2.9162   65.266   4.2046   60.866   4.0480   80.647   2.6068   77.882   2.5988 2.765030 3.680892 
1 1 1   11   10   40 o  109.299   1.5651  119.710   3.4201  115.506   4.7722  124.150   4.9040  107.326   2.2232  111.272   2.2036 -3.945862 3.130272 
1 1 1   11   10   41 f   37.937   4.2775   15.797   2.9782   11.575   4.6536   18.725   3.8759   32.872   7.2718   43.003   4.5066 -10.13029 8.555034 
1 1 1   11   10   42 o   22.302   5.1419   4.9666   2.6534   4.1299   3.7382   5.8162   3.7669   20.949   7.2784   23.655   7.2651 -2.706455 10.28382 
1 1 1   11   10   43 o   33.141   4.0898   11.429   2.6432   10.602   3.7912   12.212   3.6872   31.655   6.2096   34.628   5.3240 -2.973017 8.179538 
1 1 1   11   10   44 o   90.764   1.7041   82.721   3.0922   82.803   4.3121   82.635   4.4366   90.816   2.3741   90.713   2.4454 0.1027679 3.408278 
1 1 1   11   10   45 o   67.371   2.0984   45.694   2.8271   46.622   4.0159   44.782   3.9806   68.051   2.9506   66.690   2.9844 1.361000 4.196750 
1 1 1   11   10   46 o   74.776   1.9450   56.260   2.8994   62.460   4.1590   50.399   4.0442   78.802   2.6389   70.750   2.8581 8.051590 3.890038 
1 1 1   11   10   47 o  102.932   1.6127  106.281   3.3173  111.081   4.8040  101.906   4.5863  105.149   2.2844  100.715   2.2769 4.434425 3.225314 
1 1 1   11   10   48 o   54.524   2.5824   30.212   2.8050   32.899   3.9381   27.446   3.9961   57.029   3.4527   52.018   3.8411 5.011189 5.164819 
1 1 1   11   10   49 o  101.440   1.6789  103.496   3.4057  106.003   4.8464  101.050   4.7869  102.657   2.3605  100.223   2.3881 2.434097 3.357855 
1 1 1   11   10   50 o   24.107   5.1886   6.2108   2.7553   7.3663   3.8850   5.0414   3.9083   25.982   7.2208   22.231   7.4531 3.751595 10.37730 
1 1 1   11   10   51 o   29.400   4.8917   9.4439   2.8302   9.7133   4.0826   9.1947   3.9269   29.795   6.9683   29.004   6.8671 0.7913494 9.783417 
1 1 1   11   10   52 o   59.372   2.5014   35.724   2.9678   37.380   4.2992   34.217   4.1020   60.682   3.5424   58.061   3.5325 2.621315 5.002731 
1 1 1   11   10   53 o   52.500   2.8197   28.136   2.9602   27.872   4.2121   28.394   4.1611   52.245   4.0311   52.755   3.9438 -0.5098495 5.639431 
1 1 1   11   10   54 o   14.134   4.6095  -2.9186   3.0407  -3.8861   4.4006  -2.0346   4.2064   13.689   6.4123   14.580   6.6238 -0.8909016 9.219097 
1 1 1   11   10   55 o   84.958   2.0819   73.008   3.5375   73.057   4.9919   72.959   5.0138   84.989   2.9368   84.928   2.9518 0.6154633E-01 4.163870 
1 1 1   11   10   56 o   69.510   2.4990   49.269   3.4640   53.626   4.9056   44.937   4.8921   72.634   3.3770   66.387   3.6846 6.246803 4.998012 
1 1 1   11   10   57 o   59.656   2.8966   36.516   3.4513   37.560   4.8042   35.404   4.9613   60.584   3.9649   58.729   4.2240 1.854839 5.793293 
1 1 1   11   10   58 o   19.127   5.4388   1.4670   3.3875  -1.7777   4.7458   4.8375   4.8369   15.762   7.1102   22.492   8.2322 -6.730287 10.87768 
1 1 1   11   10   59 o   86.256   2.1710   75.325   3.7422   73.789   5.1695   77.017   5.4243   85.348   3.0285   87.164   3.1116 -1.815910 4.342084 
1 1 1   11   10   60 o   20.042   5.5226   1.9396   3.4695  -1.9270   4.7620   6.3141   5.0652   15.634   7.0835   24.451   8.4746 -8.817895 11.04512 
1 1 1   11   10   61 o   39.341   4.6786   16.764   3.5978   17.174   4.9994   16.323   5.1817   40.227   6.2140   38.455   6.9959 1.771656 9.357170 
1 1 1   11   10   62 o   20.730   5.7689   3.2374   3.5882   5.0369   4.9871   1.3060   5.1666   22.624   8.3506   18.836   7.9617 3.788486 11.53778 
1 1 1   11   10   63 o   37.202   5.2889   15.455   3.7958   14.656   5.2495   16.331   5.4952   36.151   7.5106   38.252   7.4486 -2.101032 10.57784 
1 1 1   11   10   64 o   71.306   2.8522   52.162   4.0647   49.736   5.6379   54.789   5.8657   69.573   4.0518   73.039   4.0154 -3.466393 5.704433 
1 1 1   11   10   65 o   20.312   5.9783   2.0391   4.0529   0.5163   5.6704   3.6294   5.7950   18.845   8.1621   21.779   8.7373 -2.934721 11.95659 
1 1 1   11   10   66 o   93.309   2.5158   89.062   4.6941   87.390   6.6440   90.728   6.6331   92.413   3.5947   94.205   3.5206 -1.792473 5.031546 
1 1 1   11   10   67 o   24.273   6.7201   5.3207   4.7444   6.7888   7.0427   4.1009   6.4198   25.788   9.8271   22.758   9.1687 3.030096 13.44013 
1 1 1   11   10   68 o   62.100   4.2821   41.288   5.3048   37.645   7.2569   45.470   7.7742   59.110   6.1384   65.089   5.9720 -5.978642 8.564127 
1 1 1   11   10   69 o   21.454   10.392 -11.6977   13.880 -11.6977   13.880  ?   ?    21.454   10.392  ?   ?       ?      ? 
1 1 1   11   10   70 o   59.611   7.2845   39.924   8.6848   39.924   8.6848  ?   ?    59.611   7.2845  ?   ?       ?      ? 
1 1 1   11   10   71 o   30.241   12.438   12.212   12.098   12.212   12.098  ?   ?    30.241   12.438  ?   ?       ?      ? 
1 1 1   11   10   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   11    0 o   57.962   3.7590   33.709   4.1314   37.638   6.9841   31.594   5.1241   60.373   5.8868   55.550   4.6760 0.000000 0.000000 
1 1 1   11   11    1 o  125.357   1.5546  157.346   3.8973  158.215   5.4948  156.467   5.5285  125.706   2.1856  125.008   2.2113 0.6980743 3.109102 
1 1 1   11   11    2 o   57.252   2.8082   33.951   3.1101   25.340   4.5563   41.463   4.2559   50.204   4.5377   64.301   3.3094 -14.09638 5.616299 
1 1 1   11   11    3 o  167.241   1.6133  280.031   5.3959  276.099   7.5748  284.082   7.6885  166.050   2.2809  168.433   2.2823 -2.383438 3.226688 
1 1 1   11   11    4 o  183.856   1.6842  338.434   6.1918  333.830   8.6509  343.269   8.8661  182.576   2.3691  185.136   2.3945 -2.560135 3.368439 
1 1 1   11   11    5 o  126.976   1.7519  162.875   4.3922  171.696   5.8632  151.595   6.6305  130.946   2.2388  123.006   2.6952 7.940018 3.503723 
1 1 1   11   11    6 o  224.877   1.9054  506.668   8.5698  505.066   12.114  508.272   12.125  224.520   2.6977  225.233   2.6917 -0.7124329 3.810899 
1 1 1   11   11    7 o  200.751   1.7679  403.274   7.0938  392.111   9.8269  415.420   10.251  197.855   2.4833  203.647   2.5168 -5.791214 3.535716 
1 1 1   11   11    8 o   68.647   2.5107   47.276   3.4467   46.476   4.8397   48.098   4.9098   68.058   3.5556   69.237   3.5457 -1.178452 5.021365 
1 1 1   11   11    9 f   44.891   4.0325   20.300   3.6124   22.264   5.2075   18.479   5.0152   46.992   5.5409   42.790   5.8602 4.201641 8.064944 
1 1 1   11   11   10 o  179.328   1.6588  322.034   5.9491  318.207   8.3713  325.940   8.4559  178.252   2.3482  180.405   2.3436 -2.153458 3.317589 
1 1 1   11   11   11 o  136.390   1.7950  186.230   4.8942  189.918   7.0510  182.801   6.7989  137.690   2.5605  135.089   2.5164 2.600677 3.590049 
1 1 1   11   11   12 o   93.440   2.0799   87.220   3.8804   81.393   5.3185   93.852   5.6741   90.113   2.9510   96.766   2.9319 -6.652626 4.159841 
1 1 1   11   11   13 f  176.757   1.6625  312.774   5.8746  316.677   8.4532  309.128   8.1699  177.820   2.3769  175.694   2.3251 2.126343 3.324986 
1 1 1   11   11   14 o  120.551   1.6164  145.555   3.8966  143.467   5.5353  147.605   5.4861  119.692   2.3123  121.410   2.2593 -1.718063 3.232876 
1 1 1   11   11   15 o   29.454   5.2733   9.4188   3.1492   6.7347   4.8676   11.351   4.1300   25.960   8.3065   32.949   6.4987 -6.989079 10.54663 
1 1 1   11   11   16 o  106.695   1.6609  114.055   3.5429  111.968   5.0496  116.079   4.9721  105.731   2.3879  107.660   2.3092 -1.929390 3.321834 
1 1 1   11   11   17 o  105.037   1.6837  110.541   3.5359  107.882   5.0169  113.167   4.9843  103.779   2.4171  106.295   2.3446 -2.516769 3.367388 
1 1 1   11   11   18 o  124.389   1.7384  153.940   4.2783  148.128   5.6059  162.046   6.6207  121.611   2.3048  127.168   2.6032 -5.557121 3.476883 
1 1 1   11   11   19 o  109.594   1.6614  119.918   3.6352  127.264   5.3377  113.563   4.9645  112.713   2.3678  106.476   2.3313 6.236877 3.322872 
1 1 1   11   11   20 o  121.164   1.6224  147.131   3.9289  141.160   5.5630  153.074   5.5497  118.706   2.3432  123.623   2.2446 -4.917084 3.244828 
1 1 1   11   11   21 o   60.340   2.8867   37.819   3.3394   31.646   5.2843   41.923   4.3090   56.050   4.7138   64.630   3.3336 -8.579582 5.773474 
1 1 1   11   11   22 o  124.902   1.6063  156.268   4.0113  156.562   5.7481  155.990   5.6004  125.014   2.2990  124.791   2.2439 0.2232819 3.212539 
1 1 1   11   11   23 o   56.651   2.9593   31.792   3.2764   34.551   5.3138   30.100   4.1616   58.574   4.5360   54.728   3.8020 3.846088 5.918656 
1 1 1   11   11   24 o  104.054   1.6990  108.500   3.5338  108.238   5.0783  108.746   4.9206  103.929   2.4432  104.179   2.3616 -0.2507935 3.397991 
1 1 1   11   11   25 o   54.855   2.7130   30.292   2.9720   29.174   4.2681   31.345   4.1409   53.861   3.9621   55.848   3.7073 -1.986916 5.426091 
1 1 1   11   11   26 o   95.874   1.7602   92.191   3.3727   89.133   4.8002   95.173   4.7398   94.297   2.5453   97.450   2.4319 -3.153183 3.520332 
1 1 1   11   11   27 o   95.283   1.7571   91.102   3.3446   86.936   4.7611   95.162   4.6995   93.123   2.5564   97.443   2.4114 -4.319519 3.514253 
1 1 1   11   11   28 o   57.092   3.2612   32.873   3.7224   31.749   5.2511   34.008   5.2776   56.104   4.6798   58.080   4.5434 -1.975727 6.522493 
1 1 1   11   11   29 f  113.014   1.7672  126.589   3.9562  118.171   5.1838  138.331   6.1223  108.579   2.3871  117.450   2.6063 -8.870758 3.534308 
1 1 1   11   11   30 o   93.103   1.7965   86.946   3.3439   86.101   4.7845   87.753   4.6753   92.656   2.5818   93.549   2.4989 -0.8929977 3.593069 
1 1 1   11   11   31 o   41.590   3.4879   17.520   2.8960   16.465   4.1212   18.549   4.0704   40.335   5.1088   42.846   4.7500 -2.511478 6.975835 
1 1 1   11   11   32 o   71.311   2.1044   51.098   2.9998   49.871   4.2777   52.286   4.2077   70.462   3.0355   72.160   2.9156 -1.698364 4.208880 
1 1 1   11   11   33 o   77.381   1.9787   60.167   3.0575   56.169   4.3172   64.189   4.3307   74.791   2.8862   79.972   2.7076 -5.180992 3.957416 
1 1 1   11   11   34 o   24.723   5.2534   6.3582   2.8121   5.7771   4.0040   6.9239   3.9504   23.806   7.5252   25.640   7.3323 -1.834286 10.50676 
1 1 1   11   11   35 o   31.059   4.7037   10.247   2.8437   12.414   4.0709   8.1813   3.9739   34.401   6.1376   27.717   7.1294 6.684645 9.407398 
1 1 1   11   11   36 o   65.550   2.2605   43.254   2.9610   41.681   4.2190   44.781   4.1566   64.365   3.2774   66.735   3.1143 -2.370056 4.521085 
1 1 1   11   11   37 o   18.952   5.0891   2.4397   2.7607   0.5304   3.9605   4.2442   3.8502   16.660   7.0028   21.244   7.3862 -4.583975 10.17817 
1 1 1   11   11   38 o   43.100   3.2713   18.854   2.8143   17.503   3.9796   20.205   3.9804   41.533   4.7908   44.667   4.4556 -3.133686 6.542542 
1 1 1   11   11   39 o   35.092   4.0914   13.066   2.7240   9.5566   3.8881   16.448   3.8174   29.920   6.6699   40.264   4.7405 -10.34422 8.182869 
1 1 1   11   11   40 o   13.667   4.3855  -3.0983   2.7316   0.0348   3.8956  -6.1288   3.8313   15.993   6.8422   11.341   5.4877 4.652243 8.770971 
1 1 1   11   11   41 o   22.614   5.2928   5.1374   2.7874   5.2210   3.9599   5.0553   3.9242   22.756   7.5021   22.472   7.4682 0.2842731 10.58569 
1 1 1   11   11   42 o   83.735   1.8352   70.509   3.0716   67.359   4.3246   73.715   4.3635   81.840   2.6421   85.631   2.5478 -3.791183 3.670459 
1 1 1   11   11   43 o   27.561   4.8352   8.1774   2.6649   9.5590   3.8414   6.8956   3.7001   29.801   6.6192   25.322   7.0500 4.479494 9.670369 
1 1 1   11   11   44 o   54.838   2.5577   30.498   2.7994   28.833   4.0077   32.083   3.9119   53.348   3.7561   56.328   3.4724 -2.979458 5.115314 
1 1 1   11   11   45 o  107.436   1.6098  116.026   3.4591  116.212   4.8957  115.840   4.8881  107.522   2.2766  107.350   2.2767 0.1722183 3.219662 
1 1 1   11   11   46 o   43.184   3.2568   19.057   2.8115   19.861   4.0423   18.303   3.9129   44.070   4.5862   42.298   4.6254 1.772511 6.513656 
1 1 1   11   11   47 o   18.579   4.9959   2.2801   2.7268  -0.2444   3.9147   4.6595   3.8005   15.598   6.7692   21.560   7.3496 -5.962233 9.991894 
1 1 1   11   11   48 o   77.686   1.9922   60.866   3.0928   64.417   4.4294   57.486   4.3203   79.907   2.7716   75.464   2.8625 4.443237 3.984419 
1 1 1   11   11   49 o   41.168   3.4709   17.476   2.8471   19.266   4.0412   15.711   4.0118   43.323   4.6641   39.013   5.1416 4.309532 6.941894 
1 1 1   11   11   50 o   70.853   2.1865   50.765   3.0929   55.186   4.4547   46.650   4.2975   73.849   3.0161   67.858   3.1666 5.991898 4.373062 
1 1 1   11   11   51 o   71.958   2.1795   52.373   3.1346   55.175   4.5024   49.737   4.3666   73.834   3.0490   70.083   3.1153 3.750854 4.359073 
1 1 1   11   11   52 o   25.388   5.3934   7.0489   2.9757   8.1267   4.2322   5.9953   4.1846   27.062   7.5417   23.713   7.7121 3.348665 10.78673 
1 1 1   11   11   53 o   87.132   2.0026   76.795   3.4887   76.842   4.9954   76.749   4.8745   87.147   2.8661   87.118   2.7976 0.2869415E-01 4.005137 
1 1 1   11   11   54 o   59.205   2.7948   35.908   3.3011   38.913   4.6825   32.939   4.6547   61.723   3.7931   56.687   4.1056 5.036602 5.589611 
1 1 1   11   11   55 o   20.003   5.3927  -0.2060   3.5761   8.1237   5.4662  -6.4388   4.7283   27.094   8.8142   12.913   6.2157 14.18123 10.78540 
1 1 1   11   11   56 o   68.253   2.6621   47.524   3.6311   49.740   5.1439   45.322   5.1266   69.869   3.6811   66.637   3.8466 3.232170 5.324188 
1 1 1   11   11   57 o   17.141   5.2924  -0.6718   3.5110  -2.8391   4.9376   1.5450   4.9936   15.333   7.0352   18.949   7.9084 -3.615681 10.58476 
1 1 1   11   11   58 o   67.772   2.7764   46.996   3.7618   45.704   5.2347   48.374   5.4095   66.814   3.9174   68.730   3.9353 -1.916733 5.552710 
1 1 1   11   11   59 o   23.047   5.9330   5.0715   3.6694   7.5338   5.1855   2.6020   5.1931   25.972   8.5850   20.122   8.1914 5.849634 11.86591 
1 1 1   11   11   60 o   21.103   5.9331   3.2834   3.7831   4.5668   5.3677   2.0167   5.3327   22.435   8.5705   19.770   8.2069 2.664270 11.86621 
1 1 1   11   11   61 o   30.851   6.0907   11.002   3.9464   9.0070   5.5784   13.001   5.5836   28.089   8.8827   33.614   8.3357 -5.525698 12.18140 
1 1 1   11   11   62 o   30.995   6.1885   11.250   4.0119   10.391   5.6821   12.103   5.6652   29.819   8.8762   32.172   8.6259 -2.353031 12.37707 
1 1 1   11   11   63 o   67.591   3.3302   47.690   4.4623   49.577   6.0094   45.371   6.6623   69.280   4.3370   65.902   5.0547 3.378815 6.660322 
1 1 1   11   11   64 o   30.038   6.1475   9.4671   4.4181   2.7299   5.9229   17.917   6.6334   20.989   8.6769   39.087   8.7108 -18.09874 12.29500 
1 1 1   11   11   65 o   27.426   6.2869   8.5750   4.4229   12.963   5.7432   2.1801   6.9335   33.220   8.5847   21.631   9.1871 11.58905 12.57374 
1 1 1   11   11   66 o   17.400   5.7110  -3.2764   4.6886  -2.2368   5.8626  -5.1212   7.8097   16.852   7.7045   17.947   8.4323 -1.094845 11.42203 
1 1 1   11   11   67 o   34.998   8.9073   13.932   6.8212   10.076   7.6861   28.233   14.801   28.526   10.384   41.470   14.476 -12.94428 17.81455 
1 1 1   11   11   68 o   45.030   10.152   25.904   8.9250   25.904   8.9250  ?   ?    45.030   10.152  ?   ?       ?      ? 
1 1 1   11   11   69 o   20.414   9.8456  -9.4222   12.005  -9.4222   12.005  ?   ?    20.414   9.8456  ?   ?       ?      ? 
1 1 1   11   12    0 f   75.907   2.8138   57.671   4.1499   60.807   6.6884   55.709   5.2916   77.505   4.3434   74.308   3.5783 0.000000 0.000000 
1 1 1   11   12    1 o   62.511   2.2694   39.203   2.8372   38.975   4.0208   39.428   4.0040   62.330   3.2255   62.693   3.1933 -0.3634758 4.538810 
1 1 1   11   12    2 o   34.435   4.1520   12.319   2.7563   14.660   3.8808   9.9354   3.9155   38.135   5.0882   30.735   6.5625 7.399794 8.304002 
1 1 1   11   12    3 o   27.751   4.8768   8.1151   2.7221   9.7963   3.8759   6.4786   3.8239   30.518   6.5393   24.984   7.2367 5.534346 9.753564 
1 1 1   11   12    4 o   55.054   2.7261   30.162   2.9854   27.745   3.9770   33.283   4.5187   52.556   3.7836   57.553   3.9257 -4.996941 5.452273 
1 1 1   11   12    5 f  163.872   1.7067  269.204   5.5474  270.380   7.3946  267.690   8.3897  164.301   2.2503  163.442   2.5666 0.8585663 3.413384 
1 1 1   11   12    6 o   65.866   2.6918   43.503   3.5421   46.348   5.1273   40.905   4.8992   67.926   3.7742   63.807   3.8390 4.118378 5.383547 
1 1 1   11   12    7 o   70.473   2.1106   49.822   2.9729   49.316   4.2678   50.300   4.1437   70.121   3.0431   70.825   2.9253 -0.7043457 4.221150 
1 1 1   11   12    8 o   43.359   4.0645   20.907   3.1235   13.771   4.9488   25.632   4.0270   36.221   7.0841   50.498   3.9872 -14.27728 8.129099 
1 1 1   11   12    9 o  122.399   1.5593  150.054   3.8160  150.048   5.4645  150.059   5.3311  122.394   2.2323  122.404   2.1777 -0.9651184E-02 3.118597 
1 1 1   11   12   10 o   75.991   2.2060   58.594   3.3033   62.718   4.4116   53.332   4.9837   79.093   2.7889   72.888   3.4187 6.204590 4.411989 
1 1 1   11   12   11 o   62.905   2.3611   39.713   2.9692   39.863   4.2654   39.573   4.1358   63.017   3.3844   62.794   3.2932 0.2231483 4.722185 
1 1 1   11   12   12 o   88.469   1.8208   78.297   3.2186   82.733   4.6650   74.268   4.4465   90.857   2.5672   86.082   2.5827 4.774796 3.641588 
1 1 1   11   12   13 o   73.230   2.0874   53.758   3.0558   54.612   4.4019   52.965   4.2455   73.788   2.9828   72.671   2.9210 1.116539 4.174865 
1 1 1   11   12   14 o   69.051   2.1833   47.771   3.0130   49.762   4.3606   45.951   4.1681   70.426   3.0959   67.677   3.0794 2.749031 4.366622 
1 1 1   11   12   15 o   82.956   1.8923   68.944   3.1380   70.430   4.5218   67.563   4.3584   83.816   2.6975   82.095   2.6545 1.720680 3.784505 
1 1 1   11   12   16 o   60.583   2.4746   36.810   2.9962   38.549   4.3325   35.215   4.1481   61.953   3.4966   59.213   3.5027 2.740765 4.949247 
1 1 1   11   12   17 o   60.840   2.4647   37.196   2.9954   36.786   4.3306   37.571   4.1475   60.511   3.5783   61.168   3.3903 -0.6563339 4.929343 
1 1 1   11   12   18 o   66.066   2.3420   43.810   3.0931   44.257   4.4532   43.394   4.2994   66.388   3.3540   65.745   3.2697 0.6432877 4.684034 
1 1 1   11   12   19 o  106.783   1.6752  114.284   3.5772  112.513   5.0732  116.036   5.0448  105.957   2.3940  107.608   2.3440 -1.651016 3.350458 
1 1 1   11   12   20 o   45.897   3.2592   21.219   2.9898   21.755   4.3229   20.727   4.1395   46.449   4.6534   45.345   4.5645 1.103394 6.518310 
1 1 1   11   12   21 o   31.591   4.8340   10.560   2.9610   10.245   4.3151   10.840   4.0705   31.098   7.0925   32.084   6.5701 -0.9857807 9.667921 
1 1 1   11   12   22 o   98.247   1.7862   96.857   3.5069   94.156   5.0175   99.436   4.9034   96.901   2.5890   99.594   2.4617 -2.693054 3.572491 
1 1 1   11   12   23 o  155.204   1.6264  241.489   5.0462  239.136   7.2247  243.730   7.0512  154.460   2.3387  155.949   2.2607 -1.488693 3.252767 
1 1 1   11   12   24 o  174.912   1.7901  306.945   6.2371  308.261   8.4600  305.379   9.2318  175.346   2.4124  174.479   2.6455 0.8672028 3.580268 
1 1 1   11   12   25 o   95.447   1.8098   91.272   3.4528   95.374   4.9786   87.470   4.7926   97.511   2.5528   93.382   2.5661 4.129395 3.619673 
1 1 1   11   12   26 o   22.067   5.2189   4.0398   2.9796   7.7495   4.2616   0.4922   4.1675   27.064   7.5762   17.070   7.1797 9.993893 10.43779 
1 1 1   11   12   27 o   72.601   2.2117   53.004   3.2090   51.531   4.5829   54.420   4.4948   71.603   3.2003   73.600   3.0535 -1.996841 4.423303 
1 1 1   11   12   28 o   77.792   2.0573   60.683   3.1982   63.027   4.6392   58.560   4.4151   79.219   2.9281   76.365   2.8908 2.854797 4.114657 
1 1 1   11   12   29 o   85.143   1.9227   72.816   3.2715   71.123   4.6846   74.427   4.5707   84.169   2.7829   86.118   2.6538 -1.948265 3.845367 
1 1 1   11   12   30 o   25.138   5.2039   6.5121   2.8653   8.7051   4.0992   4.4169   4.0068   28.563   7.1784   21.712   7.5362 6.850851 10.40788 
1 1 1   11   12   31 o   47.176   3.0769   22.555   2.8959   21.390   4.1700   23.639   4.0246   45.975   4.5350   48.377   4.1596 -2.402088 6.153766 
1 1 1   11   12   32 o   53.182   2.7950   28.534   2.9711   29.284   4.2944   27.847   4.1149   53.847   3.9876   52.518   3.9176 1.328865 5.590059 
1 1 1   11   12   33 o   55.657   2.6752   31.302   2.9734   30.254   4.2769   32.282   4.1367   54.737   3.9067   56.576   3.6558 -1.839214 5.350486 
1 1 1   11   12   34 o   71.202   2.2925   51.022   3.2577   50.750   4.4593   51.332   4.7705   71.014   3.1397   71.390   3.3412 -0.3760147 4.584908 
1 1 1   11   12   35 o   81.229   1.9557   66.401   3.1715   61.848   4.4862   70.949   4.4841   78.428   2.8601   84.030   2.6682 -5.602112 3.911412 
1 1 1   11   12   36 o   39.762   3.6500   16.188   2.8872   14.483   4.1198   17.833   4.0473   37.649   5.4714   41.875   4.8326 -4.226246 7.299994 
1 1 1   11   12   37 o   91.945   1.7921   84.909   3.2909   78.860   4.5923   91.295   4.7182   88.570   2.5925   95.320   2.4749 -6.749908 3.584149 
1 1 1   11   12   38 o   20.478   5.3506   3.5208   2.9372   2.3547   4.2261   4.6104   4.0851   19.067   7.5254   21.888   7.6083 -2.820778 10.70129 
1 1 1   11   12   39 o   39.300   3.7774   15.827   2.9680   16.128   4.2672   15.545   4.1309   39.656   5.3804   38.945   5.3035 0.7103691 7.554860 
1 1 1   11   12   40 o   31.350   4.6503   11.007   3.0060   4.2235   4.3212   17.368   4.1843   21.520   7.7903   41.179   5.0807 -19.65826 9.300663 
1 1 1   11   12   41 f   60.662   2.6006   37.367   3.1481   34.700   4.4687   39.994   4.4356   58.477   3.8209   62.847   3.5289 -4.369671 5.201180 
1 1 1   11   12   42 o   74.528   2.2316   56.263   3.3102   49.647   4.6566   63.022   4.7065   70.046   3.3239   79.011   2.9784 -8.964996 4.463132 
1 1 1   11   12   43 o   20.621   5.5010   3.5710   3.1014   3.3165   4.4353   3.8145   4.3385   20.355   7.7865   20.886   7.7727 -0.5310440 11.00205 
1 1 1   11   12   44 o   68.975   2.3156   48.088   3.1907   49.603   4.6488   46.739   4.3871   69.989   3.3211   67.962   3.2276 2.027031 4.631149 
1 1 1   11   12   45 f   21.209   5.4855   4.0984   3.0427   4.7103   4.3945   3.5349   4.2169   22.081   7.8697   20.336   7.6441 1.745399 10.97104 
1 1 1   11   12   46 o   17.758   5.0202   0.4981   3.0735  -4.1839   4.4696   4.6978   4.2332   13.651   6.4066   21.866   7.7308 -8.214874 10.04036 
1 1 1   11   12   47 o   64.892   2.4370   42.661   3.1582   44.741   4.6217   40.839   4.3258   66.362   3.4822   63.422   3.4103 2.939545 4.874043 
1 1 1   11   12   48 o   37.053   4.1858   14.616   3.0084   13.500   4.3975   15.597   4.1247   35.319   6.4663   38.788   5.3169 -3.469532 8.371565 
1 1 1   11   12   49 o   57.646   2.7487   34.042   3.1568   31.590   4.5466   36.325   4.3865   55.571   4.0908   59.720   3.6725 -4.149048 5.497474 
1 1 1   11   12   50 o   39.175   4.0399   16.070   3.1504   18.169   4.5371   14.116   4.3778   41.728   5.4366   36.621   5.9771 5.106186 8.079716 
1 1 1   11   12   51 f   16.922   5.0352  -0.4966   3.1902  -4.6988   4.5806   3.4614   4.4455   13.519   6.3825   20.325   7.7895 -6.806414 10.07042 
1 1 1   11   12   52 o   32.705   5.1179   11.877   3.2609   11.286   4.6609   12.444   4.5638   31.812   7.4492   33.598   7.0200 -1.786263 10.23572 
1 1 1   11   12   53 o   17.859   5.3295   0.8136   3.2952   2.0587   4.6567  -0.4351   4.6634   19.034   7.7541   16.683   7.3137 2.351326 10.65907 
1 1 1   11   12   54 o   55.824   3.1533   32.125   3.5088   35.433   5.0009   28.918   4.9243   58.729   4.2576   52.919   4.6526 5.809277 6.306682 
1 1 1   11   12   55 o   38.381   4.6865   15.957   3.5120   17.192   4.9659   14.720   4.9676   40.287   6.1632   36.475   7.0617 3.812042 9.373029 
1 1 1   11   12   56 o   34.619   5.2436   13.498   3.5251   14.740   5.0213   12.291   4.9500   36.349   7.1621   32.889   7.6607 3.459961 10.48724 
1 1 1   11   12   57 o   43.140   4.3807   19.796   3.7549   22.642   5.3814   17.096   5.2420   46.318   5.8091   39.961   6.5588 6.356968 8.761471 
1 1 1   11   12   58 o   51.107   4.0778   27.897   4.0914   32.694   5.6753   22.707   5.9038   56.044   5.0632   46.170   6.3936 9.874557 8.155589 
1 1 1   11   12   59 o   45.190   4.6019   22.045   4.1285   24.242   5.7412   19.692   5.9413   47.764   6.0100   42.617   6.9706 5.146690 9.203713 
1 1 1   11   12   60 o   30.142   6.3238   10.753   4.1046   11.738   5.3926   9.3961   6.3286   31.786   8.3675   28.498   9.4841 3.288893 12.64763 
1 1 1   11   12   61 o   31.625   6.3482   11.577   4.2049   9.3250   5.5657   14.572   6.4184   28.279   8.8606   34.971   9.0932 -6.691942 12.69635 
1 1 1   11   12   62 o   23.092   6.3396   4.8156   4.2390   6.1576   5.6838   3.1334   6.3635   24.344   8.9225   21.841   9.0084 2.503590 12.67919 
1 1 1   11   12   63 f   33.830   7.4952   13.664   5.1252   12.485   5.9238   17.173   10.221   32.125   8.9126   35.536   12.053 -3.410774 14.99032 
1 1 1   11   12   64 o   40.097   8.6980   19.491   6.9460   14.311   8.0479   34.619   13.753   32.771   10.695   47.423   13.720 -14.65128 17.39604 
1 1 1   11   12   65 o   28.173   7.8735   9.3036   6.9417   12.813   7.8548  -3.2144   14.834   31.466   10.566   24.881   11.676 6.585627 15.74698 
1 1 1   11   12   66 o   55.348   8.2429   37.269   7.4044   33.879   8.2694   50.981   16.629   54.263   7.6198   56.433   14.619 -2.170380 16.48577 
1 1 1   11   12   67 o   35.129   13.378   19.392   13.046   19.392   13.046  ?   ?    35.129   13.378  ?   ?       ?      ? 
1 1 1   11   13    0 o  116.503   2.1022  135.870   4.8136  138.185   7.5341  134.273   6.2573  117.305   3.2167  115.701   2.7074 0.000000 0.000000 
1 1 1   11   13    1 o   52.110   2.4241   27.405   2.5010   32.191   3.5645   22.766   3.5100   56.630   3.1472   47.590   3.6877 9.039925 4.848129 
1 1 1   11   13    2 o   66.706   1.9470   44.657   2.5916   48.552   3.6899   40.864   3.6407   69.586   2.6513   63.826   2.8520 5.759869 3.894032 
1 1 1   11   13    3 o   54.833   2.3019   30.186   2.5243   29.956   3.5449   30.422   3.5954   54.622   3.2449   55.044   3.2659 -0.4217758 4.603841 
1 1 1   11   13    4 o   65.164   1.9840   42.595   2.5846   44.196   3.6699   41.020   3.6407   66.382   2.7642   63.947   2.8467 2.435314 3.967926 
1 1 1   11   13    5 o   71.272   1.8449   50.934   2.6296   50.303   3.7245   51.562   3.7131   70.830   2.6292   71.714   2.5888 -0.8838577 3.689780 
1 1 1   11   13    6 o   21.834   4.9514   4.7436   2.4566   5.2769   3.4813   4.2146   3.4670   22.729   6.9849   20.939   7.0197 1.790281 9.902757 
1 1 1   11   13    7 o   73.021   1.8360   53.500   2.6775   50.090   3.7775   56.943   3.7958   70.675   2.6725   75.367   2.5182 -4.691727 3.671970 
1 1 1   11   13    8 o  110.053   1.4812  121.334   3.2597  121.000   4.6487  121.658   4.5720  109.902   2.1149  110.204   2.0743 -0.3022079 2.962381 
1 1 1   11   13    9 f  106.381   1.5087  113.311   3.2088  115.933   4.6111  110.849   4.4681  107.573   2.1433  105.189   2.1239 2.383362 3.017348 
1 1 1   11   13   10 o   64.636   2.0530   41.913   2.6535   42.924   3.7796   40.931   3.7263   65.405   2.8894   63.866   2.9173 1.538158 4.105952 
1 1 1   11   13   11 o   68.395   1.9683   46.949   2.6908   46.289   3.8561   47.575   3.7567   67.922   2.8386   68.868   2.7274 -0.9456024 3.936597 
1 1 1   11   13   12 f   63.386   2.1133   40.444   2.6709   37.326   3.8120   43.450   3.7435   60.969   3.1262   65.804   2.8445 -4.835178 4.226583 
1 1 1   11   13   13 o  150.584   1.5182  227.162   4.5701  228.633   6.5787  225.790   6.3534  151.050   2.1777  150.117   2.1162 0.9333954 3.036496 
1 1 1   11   13   14 o  122.197   1.5115  149.669   3.6927  147.671   5.2711  151.594   5.1747  121.392   2.1711  123.002   2.1035 -1.609787 3.022981 
1 1 1   11   13   15 o  101.024   1.7270  102.250   3.4713  101.488   4.6691  103.192   5.1906  100.617   2.3202  101.431   2.5587 -0.8138275 3.454036 
1 1 1   11   13   16 o   47.672   2.9502   22.911   2.8097   22.941   4.0708   22.885   3.8830   47.692   4.2678   47.652   4.0744 0.4014587E-01 5.900383 
1 1 1   11   13   17 o   73.014   2.0278   53.737   2.9490   49.298   4.2345   57.917   4.1095   70.058   3.0221   75.969   2.7047 -5.911003 4.055690 
1 1 1   11   13   18 o  159.467   1.5743  254.888   5.0195  256.233   7.1922  253.611   7.0088  159.873   2.2493  159.061   2.2032 0.8120422 3.148568 
1 1 1   11   13   19 o  175.377   1.6338  308.309   5.7299  301.487   8.0337  315.372   8.1749  173.402   2.3165  177.352   2.3047 -3.950317 3.267691 
1 1 1   11   13   20 o   69.009   2.8818   48.414   3.9180   50.623   5.1873   45.479   5.9783   70.913   3.6575   67.106   4.4544 3.807175 5.763613 
1 1 1   11   13   21 o  174.737   1.6342  306.138   5.7087  306.639   8.1991  305.666   7.9532  174.869   2.3444  174.605   2.2775 0.2639923 3.268473 
1 1 1   11   13   22 o   41.636   4.2903   18.586   3.3352   14.371   5.0689   21.803   4.4291   36.850   7.1324   46.423   4.7703 -9.573898 8.580599 
1 1 1   11   13   23 o   68.831   2.1720   47.699   2.9846   45.754   4.2926   49.519   4.1525   67.458   3.1817   70.204   2.9574 -2.746185 4.343911 
1 1 1   11   13   24 o   59.016   2.5063   35.005   2.9549   37.167   4.2919   33.057   4.0743   60.746   3.5327   57.286   3.5561 3.459812 5.012527 
1 1 1   11   13   25 o   28.654   5.0470   8.8010   2.8835   8.5281   4.1465   9.0565   4.0125   28.215   7.2959   29.094   6.9756 -0.8786335 10.09399 
1 1 1   11   13   26 o   31.445   4.5646   10.428   2.8467   15.464   4.1440   5.9282   3.9171   38.975   5.3162   23.915   7.4215 15.05988 9.129130 
1 1 1   11   13   27 o   60.655   2.4772   37.133   2.9991   34.519   4.2481   39.730   4.2345   58.507   3.6305   62.804   3.3712 -4.297283 4.954328 
1 1 1   11   13   28 o   26.764   5.2108   7.5784   2.9017   9.1514   4.2203   6.1681   3.9961   29.194   7.2516   24.333   7.4848 4.860277 10.42152 
1 1 1   11   13   29 o   38.177   3.8963   14.848   2.9716   15.354   4.3292   14.398   4.0862   38.780   5.5818   37.573   5.4377 1.207283 7.792580 
1 1 1   11   13   30 o   84.719   1.9512   72.228   3.3031   69.909   4.7197   74.454   4.6243   83.373   2.8305   86.065   2.6865 -2.691689 3.902423 
1 1 1   11   13   31 o   95.014   1.8111   90.632   3.4371   92.503   5.0109   88.969   4.7233   95.929   2.6118   94.098   2.5098 1.831558 3.622223 
1 1 1   11   13   32 o   54.892   3.5094   32.510   3.5277   25.780   6.0011   36.064   4.3606   50.051   5.9949   59.732   3.6502 -9.680809 7.018766 
1 1 1   11   13   33 o   90.108   2.0696   81.719   3.7054   81.200   4.9583   82.376   5.5765   89.820   2.7601   90.395   3.0845 -0.5755005 4.139139 
1 1 1   11   13   34 o   61.933   2.5587   38.726   3.1658   40.545   4.6121   37.105   4.3532   63.300   3.6431   60.565   3.5938 2.734898 5.117343 
1 1 1   11   13   35 o   60.818   2.6862   37.555   3.2615   35.948   4.6844   39.066   4.5437   59.523   3.9349   62.112   3.6577 -2.589081 5.372344 
1 1 1   11   13   36 o   70.853   2.3836   50.905   3.3686   48.069   4.8485   53.552   4.6837   68.904   3.5183   72.801   3.2167 -3.897270 4.767178 
1 1 1   11   13   37 o   40.269   4.2478   17.304   3.2723   14.141   4.7358   20.195   4.5267   36.211   6.7899   44.327   5.1060 -8.115990 8.495516 
1 1 1   11   13   38 o   71.562   2.4713   51.772   3.5312   56.139   5.1267   47.831   4.8707   74.440   3.4435   68.685   3.5457 5.755501 4.942691 
1 1 1   11   13   39 o  113.693   1.8378  130.258   4.1771  125.163   5.8834  135.437   5.9314  111.437   2.6398  115.949   2.5578 -4.511421 3.675689 
1 1 1   11   13   40 o   44.114   3.9102   20.025   3.4283   23.403   5.0510   17.139   4.6683   47.602   5.3054   40.625   5.7456 6.977299 7.820439 
1 1 1   11   13   41 o   94.229   2.0406   89.890   3.8369   84.250   5.4800   95.314   5.3741   91.284   3.0016   97.174   2.7652 -5.889687 4.081166 
1 1 1   11   13   42 f   35.354   5.0551   13.661   3.4402   14.650   5.1023   12.837   4.6583   36.515   7.2441   34.193   7.0527 2.322350 10.11029 
1 1 1   11   13   43 o   21.952   5.7403   4.3900   3.3845   2.9703   4.9871   5.6021   4.6082   20.518   8.1505   23.387   8.0854 -2.869152 11.48061 
1 1 1   11   13   44 o   19.756   5.4780   2.3846   3.3420  -0.7100   4.9339   5.0083   4.5430   16.975   7.4808   22.536   8.0045 -5.561022 10.95608 
1 1 1   11   13   45 o   70.754   2.6670   51.353   3.7096   49.205   5.7324   52.901   4.8658   69.336   4.1338   72.171   3.3710 -2.835098 5.334051 
1 1 1   11   13   46 o   42.326   3.9923   18.744   3.3516   21.971   4.8406   15.773   4.6451   45.947   5.2677   38.705   6.0006 7.241306 7.984669 
1 1 1   11   13   47 o   36.109   4.7795   14.296   3.3241   13.896   4.7595   14.677   4.6447   35.528   6.9459   36.689   6.5672 -1.161236 9.558986 
1 1 1   11   13   48 f   22.552   5.4011   4.2347   3.2983   9.1283   4.7321  -0.3891   4.5998   28.490   7.9861   16.614   7.2738 11.87548 10.80215 
1 1 1   11   13   49 o   43.771   3.8829   20.027   3.3578   23.922   4.8147   16.339   4.6853   48.079   5.0071   39.464   5.9361 8.614174 7.765888 
1 1 1   11   13   50 o   25.550   5.7707   7.1389   3.3684   8.5603   4.7751   5.7311   4.7523   27.578   8.1186   23.521   8.2032 4.057140 11.54143 
1 1 1   11   13   51 o   52.510   3.5007   28.666   3.6667   29.635   5.0652   27.599   5.3148   53.526   4.7315   51.493   5.1607 2.033329 7.001406 
1 1 1   11   13   52 o   22.907   5.9742   5.0750   3.6427   4.0160   5.1049   6.1737   5.1995   21.570   8.3276   24.243   8.5682 -2.672493 11.94836 
1 1 1   11   13   53 o   25.013   6.1264   6.7744   3.7622   7.8305   5.2146   5.6278   5.4334   26.365   8.6090   23.662   8.7187 2.702581 12.25278 
1 1 1   11   13   54 o   54.968   3.5524   31.555   3.8794   32.823   5.2659   30.051   5.7369   56.322   4.6748   53.613   5.3502 2.709015 7.104811 
1 1 1   11   13   55 o   49.387   4.3826   27.272   3.9705   34.793   5.4242   18.589   5.8279   57.951   4.6799   40.823   7.4113 17.12877 8.765260 
1 1 1   11   13   56 o   45.350   4.3928   21.929   3.9820   21.315   5.5198   22.595   5.7500   44.706   6.1734   45.993   6.2510 -1.286255 8.785569 
1 1 1   11   13   57 o   57.823   3.5551   34.746   4.1009   32.358   5.5684   37.575   6.0623   55.676   5.0007   59.970   5.0545 -4.293758 7.110154 
1 1 1   11   13   58 o   44.416   5.6776   23.482   3.9305   24.394   4.4422   20.194   8.4354   48.463   4.5831   40.369   10.389 8.093918 11.35523 
1 1 1   11   13   59 o   73.586   3.3683   53.772   4.2130   51.519   4.7855   61.536   8.8827   71.048   3.3678   76.124   5.8343 -5.076546 6.736592 
1 1 1   11   13   60 o   23.858   7.1006   4.1015   5.1052   3.7748   5.8440   5.1542   10.490   21.606   8.7300   26.111   11.201 -4.504850 14.20122 
1 1 1   11   13   61 o   60.576   6.3875   44.569   6.9535   45.676   8.5375   42.387   11.985   64.179   6.6513   56.973   10.907 7.206371 12.77490 
1 1 1   11   13   62 o   33.913   8.4088   15.809   6.8537   16.251   8.1205   14.714   12.779   35.167   10.640   32.658   13.024 2.509018 16.81754 
1 1 1   11   13   63 o   39.769   8.4616   22.409   6.8673   21.931   7.9495   23.816   13.633   41.415   9.7482   38.123   13.834 3.292171 16.92318 
1 1 1   11   13   64 o   26.191   11.658   4.7678   12.372   4.7678   12.372  ?   ?    26.191   11.658  ?   ?       ?      ? 
1 1 1   11   14    0 o   43.290   4.1445   19.167   3.3443   21.393   5.6968   17.997   4.1311   45.212   6.5172   41.369   5.1219 0.000000 0.000000 
1 1 1   11   14    1 o   56.150   2.1329   31.677   2.3938   33.059   3.3976   30.313   3.3734   57.371   2.9610   54.928   3.0707 2.443554 4.265802 
1 1 1   11   14    2 f   92.079   1.5231   84.936   2.8040   87.163   4.0231   82.831   3.9103   93.253   2.1571   90.906   2.1508 2.346306 3.046110 
1 1 1   11   14    3 o   70.177   1.8944   49.582   2.6256   48.399   4.0190   50.462   3.4680   69.424   2.8946   70.930   2.4446 -1.506538 3.788770 
1 1 1   11   14    4 o  106.569   1.4441  113.826   3.0767  113.062   4.4046  114.555   4.2996  106.216   2.0734  106.922   2.0106 -0.7059402 2.888206 
1 1 1   11   14    5 o  104.165   1.4651  108.541   3.0494  113.456   4.4311  104.119   4.2029  106.400   2.0823  101.930   2.0617 4.469872 2.930266 
1 1 1   11   14    6 f   90.461   1.5539   81.906   2.8086   87.193   4.0538   77.026   3.8949   93.266   2.1732   87.655   2.2217 5.611176 3.107900 
1 1 1   11   14    7 o   64.561   1.9380   41.787   2.4998   44.534   3.6002   39.230   3.4738   66.611   2.7024   62.512   2.7785 4.099297 3.875986 
1 1 1   11   14    8 o   32.894   3.7251   11.190   2.3708   9.4074   3.3404   13.000   3.3654   29.934   5.7861   35.854   4.6932 -5.920324 7.450198 
1 1 1   11   14    9 o   34.057   3.6393   12.068   2.3711   9.4497   3.3572   14.674   3.3493   29.996   5.8030   38.117   4.3935 -8.120493 7.278565 
1 1 1   11   14   10 f   60.972   2.0418   37.345   2.4888   38.643   3.5258   36.057   3.5136   62.032   2.8420   59.912   2.9323 2.120193 4.083540 
1 1 1   11   14   11 o  111.831   1.4389  125.288   3.2173  127.446   4.6200  123.257   4.4829  112.764   2.0485  110.898   2.0212 1.865662 2.877766 
1 1 1   11   14   12 o   81.739   1.7537   66.917   2.8430   67.994   4.3242   66.098   3.7730   82.300   2.6271   81.178   2.3239 1.121582 3.507478 
1 1 1   11   14   13 o   98.371   1.5057   97.036   2.9615   96.447   4.2325   97.601   4.1453   98.075   2.1578   98.667   2.1007 -0.5919113 3.011446 
1 1 1   11   14   14 o   86.705   1.6016   75.375   2.7759   71.982   3.8837   78.919   3.9692   84.708   2.2924   88.702   2.2374 -3.994217 3.203271 
1 1 1   11   14   15 o   86.248   1.6206   74.634   2.7954   75.304   3.9470   73.960   3.9596   86.638   2.2779   85.858   2.3059 0.7799759 3.241257 
1 1 1   11   14   16 o   56.857   2.2330   32.540   2.5370   30.837   3.5726   34.272   3.6033   55.348   3.2274   58.366   3.0868 -3.018097 4.465940 
1 1 1   11   14   17 o  113.667   1.4679  129.378   3.3341  122.133   4.6274  137.200   4.8080  110.359   2.0965  116.975   2.0551 -6.615685 2.935826 
1 1 1   11   14   18 o  180.525   1.6247  326.990   5.8658  325.022   8.2755  328.977   8.3157  179.979   2.2990  181.072   2.2962 -1.092590 3.249345 
1 1 1   11   14   19 o   70.152   2.7166   49.655   3.8027   45.216   5.3032   54.353   5.4558   66.905   3.9632   73.399   3.7166 -6.493698 5.433188 
1 1 1   11   14   20 o  189.278   1.6822  359.525   6.3671  363.109   9.1008  356.090   8.9111  190.197   2.3925  188.358   2.3655 1.839325 3.364417 
1 1 1   11   14   21 o   81.664   2.0124   66.001   3.2183   72.117   5.1925   62.186   4.1010   84.652   3.0670   78.677   2.6062 5.974731 4.024749 
1 1 1   11   14   22 o   35.736   3.8680   13.048   2.7560   12.953   4.0503   13.130   3.7608   35.584   5.6912   35.887   5.2397 -0.3037109 7.735943 
1 1 1   11   14   23 o   34.135   4.1584   12.121   2.7765   12.183   4.0364   12.065   3.8253   33.931   6.1764   34.340   5.5697 -0.4089966 8.316840 
1 1 1   11   14   24 o   69.103   2.1368   48.296   2.9402   44.962   4.2602   51.329   4.0630   66.788   3.1894   71.418   2.8445 -4.629974 4.273528 
1 1 1   11   14   25 o   43.584   3.3540   19.443   2.9056   17.214   4.1459   21.594   4.0733   41.065   5.0480   46.104   4.4175 -5.038486 6.707999 
1 1 1   11   14   26 o  109.615   1.6309  120.850   3.5706  114.824   5.0835  126.718   5.0165  106.899   2.3777  112.331   2.2329 -5.431747 3.261791 
1 1 1   11   14   27 o   36.149   4.1177   13.583   2.8930   15.801   4.2280   11.631   3.9671   39.250   5.3859   33.048   6.2301 6.202381 8.235431 
1 1 1   11   14   28 o   59.820   2.5171   36.097   3.0065   39.042   4.3779   33.468   4.1359   62.130   3.5232   57.510   3.5958 4.619709 5.034157 
1 1 1   11   14   29 o   33.955   4.5862   12.347   2.9991   12.449   4.3387   12.254   4.1502   34.057   6.6056   33.853   6.3638 0.2042084 9.172354 
1 1 1   11   14   30 o   73.412   2.2110   54.606   3.2349   51.506   4.6852   57.431   4.4719   71.377   3.2820   75.446   2.9637 -4.068962 4.422090 
1 1 1   11   14   31 o   36.707   4.3238   14.204   3.1040   13.983   4.4953   14.406   4.2913   36.111   6.4573   37.303   5.7520 -1.191181 8.647679 
1 1 1   11   14   32 o   56.111   2.8858   32.517   3.1876   26.899   4.6122   37.654   4.4103   51.297   4.4956   60.925   3.6195 -9.628181 5.771595 
1 1 1   11   14   33 o   38.413   4.1142   15.311   3.1486   15.389   4.6634   15.246   4.2685   38.442   6.0655   38.385   5.5601 0.5677032E-01 8.228356 
1 1 1   11   14   34 o   40.487   3.9809   17.232   3.1725   14.664   4.6523   19.464   4.3373   37.472   6.2077   43.501   4.9853 -6.028866 7.961709 
1 1 1   11   14   35 o   21.051   5.6182   3.7703   3.2426   3.1081   4.7036   4.3700   4.4763   20.392   7.9686   21.710   7.9220 -1.317541 11.23638 
1 1 1   11   14   36 o   48.553   3.5145   24.746   3.3452   20.432   4.9119   28.477   4.5684   44.358   5.5366   52.748   4.3305 -8.389641 7.029027 
1 1 1   11   14   37 o   20.071   5.5877   2.8392   3.3132   3.8775   4.8043   1.8976   4.5752   21.335   8.1206   18.807   7.6777 2.528488 11.17548 
1 1 1   11   14   38 o   56.533   3.1035   32.890   3.4931   30.998   5.0893   34.576   4.8031   54.910   4.6342   58.156   4.1294 -3.246494 6.207094 
1 1 1   11   14   39 f   30.294   5.4252   10.061   3.3988   14.178   4.9841   6.4827   4.6470   35.933   7.1893   24.654   8.1269 11.27839 10.85046 
1 1 1   11   14   40 o   43.679   4.0257   20.070   3.4860   18.096   5.0901   21.815   4.7841   41.491   6.1339   45.866   5.2153 -4.374763 8.051317 
1 1 1   11   14   41 o   61.718   2.9243   39.216   3.5917   36.013   5.1860   42.168   4.9792   59.194   4.3805   64.242   3.8754 -5.048176 5.848692 
1 1 1   11   14   42 o   28.547   5.8299   9.2793   3.5260   8.3038   5.1994   10.110   4.7977   27.207   8.5720   29.887   7.9040 -2.680401 11.65986 
1 1 1   11   14   43 o   21.617   5.6986   3.4403   3.5109   7.3004   5.1758   0.1502   4.7783   25.874   8.5769   17.360   7.5055 8.513800 11.39722 
1 1 1   11   14   44 o   51.093   3.7037   27.219   3.7550   23.451   5.3126   30.980   5.3082   47.408   5.6030   54.777   4.8452 -7.368896 7.407434 
1 1 1   11   14   45 o   78.287   2.5127   62.378   3.9325   62.118   5.4777   62.655   5.6490   78.137   3.5052   78.436   3.6010 -0.2995911 5.025309 
1 1 1   11   14   46 o   62.122   2.9464   39.734   3.6342   40.890   4.9007   38.321   5.4171   63.236   3.8749   61.008   4.4397 2.228622 5.892816 
1 1 1   11   14   47 o   23.934   5.9247   5.9902   3.5174   6.7821   4.7381   5.0179   5.2500   24.925   8.2063   22.944   8.5480 1.980570 11.84950 
1 1 1   11   14   48 o   20.313   5.7483   2.9351   3.5265   2.4997   4.7593   3.4653   5.2513   19.506   7.8796   21.119   8.3717 -1.613066 11.49670 
1 1 1   11   14   49 o   42.895   4.0301   19.413   3.4549   19.274   4.7885   19.564   4.9896   42.774   5.5973   43.015   5.7998 -0.2401581 8.060296 
1 1 1   11   14   50 o   17.244   5.2557  -0.1571   3.3739  -2.2613   4.6926   2.0947   4.8544   15.244   6.9442   19.244   7.8909 -3.999857 10.51137 
1 1 1   11   14   51 o   31.947   6.1073   12.068   3.5706   12.509   4.0023   10.348   7.9034   33.907   6.1265   29.987   10.567 3.919603 12.21464 
1 1 1   11   14   52 o   20.239   5.9958   2.3595   3.6274   2.8829   4.1093   0.5125   7.7201   19.069   7.4488   21.408   9.3976 -2.339230 11.99164 
1 1 1   11   14   53 o   22.728   6.1951   4.8198   3.7425   5.6610   4.2757   2.0645   7.7387   22.980   7.7956   22.476   9.6305 0.5040054 12.39020 
1 1 1   11   14   54 o   22.311   6.1582   1.3367   3.7252  -1.6516   4.2911   10.480   7.5058   14.857   6.7282   29.766   10.316 -14.90944 12.31637 
1 1 1   11   14   55 o   27.952   6.3674   8.7284   3.7161   8.4959   4.2938   9.4225   7.4180   27.278   7.5946   28.626   10.222 -1.348398 12.73472 
1 1 1   11   14   56 o   58.247   4.0620   33.474   4.5244   27.580   5.4986   45.829   7.9612   51.103   5.3799   65.390   6.0875 -14.28652 8.124071 
1 1 1   11   14   57 o   31.385   7.7343   12.689   5.9173   10.377   7.7267   15.968   9.2020   28.737   10.416   34.033   11.436 -5.295078 15.46853 
1 1 1   11   14   58 o   30.114   7.7752   9.3062   6.1837   3.5809   7.6895   19.785   10.403   22.875   9.6932   37.354   12.160 -14.47845 15.55049 
1 1 1   11   14   59 o   37.797   8.1504   19.509   6.5346   18.995   8.0155   20.526   11.284   38.243   10.263   37.350   12.664 0.8924065 16.30074 
1 1 1   11   14   60 o   44.150   8.0828   25.828   6.8647   23.203   8.3544   31.283   12.045   42.317   10.015   45.982   12.690 -3.664719 16.16556 
1 1 1   11   14   61 o   22.481   10.862  -9.9027   14.801  -9.9027   14.801  ?   ?    22.481   10.862  ?   ?       ?      ? 
1 1 1   11   15    0 o  123.743   1.9330  153.453   4.7648  157.273   7.0467  150.235   6.4674  125.145   2.8186  122.340   2.6460 0.000000 0.000000 
1 1 1   11   15    1 o   76.358   1.5734   58.692   2.3888   56.555   3.5391   60.480   3.2374   75.062   2.3575   77.654   2.0845 -2.592720 3.146869 
1 1 1   11   15    2 o   41.168   2.4922   17.113   2.0408   19.435   2.9202   14.896   2.8533   43.920   3.3244   38.415   3.7138 5.505505 4.984331 
1 1 1   11   15    3 o   16.373   4.4174   1.9216   2.0178   2.4687   2.8828   1.3961   2.8251   17.250   6.3513   15.497   6.1413 1.752789 8.834832 
1 1 1   11   15    4 o   24.376   4.2191   6.3606   2.0676   4.7982   2.9513   7.8668   2.8977   21.452   6.3993   27.300   5.5001 -5.848036 8.438115 
1 1 1   11   15    5 o   24.207   4.2855   6.2444   2.0768   5.5512   2.9415   6.9334   2.9327   22.877   6.2525   25.537   5.8626 -2.659771 8.571086 
1 1 1   11   15    6 o   77.997   1.5407   61.095   2.4008   58.195   3.4092   63.949   3.3814   76.151   2.2384   79.842   2.1176 -3.690773 3.081335 
1 1 1   11   15    7 o  118.780   1.3904  141.509   3.3021  139.872   4.7096  143.092   4.6312  118.100   1.9939  119.461   1.9384 -1.361092 2.780830 
1 1 1   11   15    8 o   36.842   2.9484   13.755   2.1626   12.104   3.0222   15.488   3.0959   34.552   4.3734   39.133   3.9556 -4.580509 5.896878 
1 1 1   11   15    9 o   24.734   4.3735   6.5775   2.1695   7.4532   2.9874   5.6002   3.1559   26.474   5.8010   22.994   6.5466 3.480022 8.746972 
1 1 1   11   15   10 o   57.706   1.9937   33.498   2.2997   33.462   3.1994   33.537   3.3079   57.679   2.7735   57.732   2.8649 -0.5316544E-01 3.987446 
1 1 1   11   15   11 f   28.929   3.9218   8.9091   2.1951   11.354   3.0793   6.3832   3.1299   33.423   4.6065   24.434   6.3484 8.989222 7.843622 
1 1 1   11   15   12 o   77.391   1.6329   60.150   2.5270   61.630   3.5787   58.678   3.5686   78.344   2.2840   76.437   2.3343 1.906601 3.265839 
1 1 1   11   15   13 o   92.677   1.5213   86.199   2.8193   88.426   4.0113   84.026   3.9634   93.862   2.1368   91.493   2.1660 2.369682 3.042604 
1 1 1   11   15   14 o   55.276   2.2052   30.951   2.4234   34.436   3.4027   27.363   3.4523   58.478   2.9093   52.074   3.3148 6.404411 4.410492 
1 1 1   11   15   15 o   69.397   1.8334   48.459   2.5428   50.490   3.5912   46.417   3.6008   70.865   2.5338   67.929   2.6504 2.935661 3.666754 
1 1 1   11   15   16 o   62.229   2.0219   38.978   2.5149   37.148   3.5170   40.893   3.5977   60.730   2.8956   63.729   2.8227 -2.998619 4.043772 
1 1 1   11   15   17 o   18.746   4.8330   2.8029   2.4298   1.2031   3.3592   4.5583   3.5189   16.192   6.5893   21.300   7.0720 -5.107571 9.666027 
1 1 1   11   15   18 o   24.151   4.8678   6.2120   2.4821   5.1735   3.4568   7.3173   3.5663   22.271   6.9839   26.031   6.7827 -3.760067 9.735502 
1 1 1   11   15   19 o   48.512   2.6658   23.844   2.5863   23.743   3.6307   23.949   3.6849   48.410   3.7500   48.613   3.7900 -0.2036285 5.331685 
1 1 1   11   15   20 o   14.763   4.5114  -0.9650   2.5678  -3.4409   3.6044   1.5866   3.6591   12.352   5.7890   17.175   6.9210 -4.823611 9.022893 
1 1 1   11   15   21 o   43.676   3.0045   19.432   2.6138   17.239   3.6540   21.730   3.7406   41.115   4.4437   46.238   4.0449 -5.122696 6.008979 
1 1 1   11   15   22 o   36.718   3.6654   13.827   2.6883   12.956   3.7086   14.791   3.9025   35.495   5.2241   37.941   5.1429 -2.445892 7.330833 
1 1 1   11   15   23 o   28.733   4.7846   8.9831   2.7322   6.9403   3.8197   11.123   3.9097   25.286   7.2032   32.180   6.2993 -6.893791 9.569115 
1 1 1   11   15   24 o   33.767   4.3957   12.402   2.8390   16.720   4.0170   8.0942   4.0128   40.345   4.9784   27.190   7.2459 13.15498 8.791368 
1 1 1   11   15   25 o   52.269   2.9020   27.924   3.0234   29.698   4.2069   26.028   4.3482   54.041   3.8923   50.498   4.3054 3.543247 5.803973 
1 1 1   11   15   26 o   95.127   1.8525   91.195   3.5239   91.267   5.0300   91.125   4.9383   95.158   2.6430   95.096   2.5965 0.6132507E-01 3.705011 
1 1 1   11   15   27 o   54.642   2.9034   30.466   3.1678   32.501   4.4860   28.443   4.4738   56.498   3.9701   52.787   4.2376 3.711060 5.806832 
1 1 1   11   15   28 o   28.261   5.1996   8.8055   3.1050   5.3131   4.4035   12.259   4.3788   22.930   7.9061   33.591   6.7554 -10.66045 10.39913 
1 1 1   11   15   29 o   15.728   4.8666  -1.4126   3.0887  -4.6679   4.4507   1.6117   4.2899   13.346   6.2980   18.111   7.4208 -4.765100 9.733121 
1 1 1   11   15   30 o   40.490   4.1758   17.612   3.2213   13.883   4.6253   21.124   4.4889   35.734   6.7188   45.246   4.9606 -9.511940 8.351624 
1 1 1   11   15   31 o   49.909   3.3066   25.636   3.2980   25.352   4.7426   25.901   4.5894   49.611   4.7798   50.207   4.5704 -0.5962791 6.613282 
1 1 1   11   15   32 o   21.063   5.6521   3.7866   3.2871   3.1379   4.7921   4.3632   4.5174   20.462   8.0332   21.664   7.9531 -1.202034 11.30412 
1 1 1   11   15   33 o   34.798   4.9630   13.233   3.3308   14.125   4.8633   12.444   4.5711   35.932   7.0178   33.664   7.0196 2.267628 9.925925 
1 1 1   11   15   34 o   49.062   3.7188   24.984   3.6388   25.129   4.9749   24.817   5.3360   49.285   5.0471   48.839   5.4629 0.4459915 7.437506 
1 1 1   11   15   35 o   70.208   2.6881   50.249   3.7657   49.409   5.1343   51.226   5.5397   69.616   3.6876   70.800   3.9123 -1.183777 5.376260 
1 1 1   11   15   36 o   62.022   2.9788   39.608   3.6821   42.184   5.1242   36.859   5.2945   64.195   3.9911   59.849   4.4232 4.345810 5.957696 
1 1 1   11   15   37 o   79.792   2.2899   64.555   3.5996   64.085   4.6955   65.223   5.6059   79.544   2.9515   80.040   3.5019 -0.4962692 4.579851 
1 1 1   11   15   38 o   55.502   3.2059   31.272   3.5193   28.987   4.5869   34.542   5.4875   53.145   4.3155   57.860   4.7421 -4.715157 6.411732 
1 1 1   11   15   39 o   74.733   2.5420   56.283   3.7530   53.437   4.8885   60.368   5.8571   72.534   3.3698   76.931   3.8067 -4.396797 5.083927 
1 1 1   11   15   40 f   58.782   3.2069   35.783   3.6944   36.723   4.8113   34.432   5.7669   59.911   4.0154   57.654   5.0013 2.256828 6.413796 
1 1 1   11   15   41 o   18.162   5.4934  -0.1670   3.6201  -2.6220   4.8031   3.0616   5.5082   15.232   6.9679   21.091   8.4946 -5.859237 10.98683 
1 1 1   11   15   42 o   64.856   2.9270   43.022   3.7745   41.826   5.0432   44.545   5.6913   63.911   3.9455   65.800   4.3247 -1.889458 5.854000 
1 1 1   11   15   43 o   34.131   6.0931   14.910   4.2904   17.786   5.0592   7.5430   8.0963   40.924   6.1812   27.339   10.502 13.58459 12.18611 
1 1 1   11   15   44 o   22.482   6.3864   2.2225   3.6963   0.5157   4.1467   8.8230   8.1545   16.523   7.0637   28.441   10.642 -11.91790 12.77283 
1 1 1   11   15   45 o   34.356   6.3089   13.580   3.9327   13.520   4.4960   13.775   8.1149   35.052   6.6541   33.660   10.721 1.391796 12.61771 
1 1 1   11   15   46 o   64.237   3.8168   44.939   4.0518   46.554   4.6426   39.780   8.3001   67.602   3.4338   60.872   6.8176 6.730045 7.633508 
1 1 1   11   15   47 o   56.133   4.3342   34.264   3.9353   34.887   4.4556   32.051   8.3919   58.350   3.8180   53.917   7.7823 4.433098 8.668373 
1 1 1   11   15   48 o   34.095   5.9347   15.257   3.9004   17.456   4.4404   7.8286   8.1609   40.739   5.4498   27.451   10.544 13.28819 11.86937 
1 1 1   11   15   49 o   41.613   5.6945   19.252   3.9343   18.980   4.4865   20.158   8.1855   42.539   5.2734   40.687   10.095 1.852497 11.38905 
1 1 1   11   15   50 o   19.817   6.0934  -0.2451   3.8224  -1.7557   4.3483   4.8915   8.0182   14.878   6.7528   24.756   10.145 -9.877759 12.18674 
1 1 1   11   15   51 o   20.508   6.0905   2.2798   3.7597   2.3243   4.3134   2.1393   7.6702   18.636   7.5124   22.381   9.5887 -3.744711 12.18110 
1 1 1   11   15   52 o   44.500   5.4068   21.803   4.3596   20.902   5.2547   23.792   7.8093   44.207   5.9434   44.793   9.0339 -0.5858078 10.81365 
1 1 1   11   15   53 o   31.177   6.4379   12.681   5.2909   19.962   6.6887   0.5104   8.6482   40.736   8.4889   21.618   9.6811 19.11812 12.87576 
1 1 1   11   15   54 o   30.661   7.3854   12.236   5.4496   13.348   6.8352   10.296   9.0285   32.422   9.7524   28.900   11.094 3.521429 14.77081 
1 1 1   11   15   55 o   29.300   7.5982   10.443   5.6129   9.3650   6.9154   12.525   9.6091   27.725   9.8729   30.875   11.552 -3.149574 15.19630 
1 1 1   11   15   56 o   38.844   7.4595   17.698   6.0742   10.104   7.4673   32.551   10.443   28.220   10.238   49.468   10.852 -21.24805 14.91906 
1 1 1   11   15   57 o   55.387   13.973   47.365   15.488   47.365   15.488  ?   ?    55.387   13.973  ?   ?       ?      ? 
1 1 1   11   16    0 o   47.051   2.8390   22.150   2.5901   26.473   4.1527   19.398   3.3136   50.734   4.1464   43.369   3.8789 0.000000 0.000000 
1 1 1   11   16    1 o   55.004   1.7336   30.433   1.9054   28.691   2.6690   32.243   2.7210   53.393   2.4994   56.615   2.4030 -3.222294 3.467188 
1 1 1   11   16    2 o   47.973   1.9406   23.205   1.8609   23.870   2.6178   22.526   2.6460   48.676   2.6890   47.271   2.7987 1.405060 3.881170 
1 1 1   11   16    3 o   82.555   1.3599   68.415   2.2453   68.279   3.1851   68.549   3.1656   82.472   1.9310   82.637   1.9153 -0.1657028 2.719816 
1 1 1   11   16    4 o   45.239   2.1238   20.766   1.9099   21.977   2.6130   19.377   2.7986   46.690   2.7982   43.787   3.1957 2.902905 4.247653 
1 1 1   11   16    5 o   45.857   2.0705   21.242   1.8967   22.022   2.6533   20.427   2.7123   46.731   2.8389   44.983   3.0148 1.747959 4.141100 
1 1 1   11   16    6 o   95.935   1.3523   92.383   2.5945   93.037   3.6960   91.747   3.6430   96.268   1.9196   95.601   1.9053 0.6669998 2.704672 
1 1 1   11   16    7 o   51.896   2.0704   27.178   2.1489   27.268   3.0399   27.088   3.0380   51.982   2.9240   51.809   2.9319 0.1729774 4.140746 
1 1 1   11   16    8 o  101.922   1.3664  104.285   2.7850  102.414   3.9159  106.201   3.9618  100.996   1.9386  102.849   1.9260 -1.852722 2.732750 
1 1 1   11   16    9 o   56.491   1.8494   32.134   2.0888   31.551   2.9108   32.753   2.9992   55.965   2.6006   57.017   2.6301 -1.051846 3.698740 
1 1 1   11   16   10 o   16.992   4.3855   2.2989   2.0115   0.8741   2.8197   3.7754   2.8703   14.646   6.0112   19.337   6.3872 -4.691360 8.771010 
1 1 1   11   16   11 o   19.759   4.5081   3.9916   2.0543   4.7775   2.8455   3.1359   2.9690   21.206   6.2749   18.313   6.4743 2.893291 9.016136 
1 1 1   11   16   12 o   38.905   2.7218   15.297   2.1049   13.093   2.8708   17.860   3.0954   35.865   4.0022   41.945   3.6899 -6.079609 5.443587 
1 1 1   11   16   13 o   70.521   1.6901   49.873   2.3791   45.945   3.2627   54.333   3.4765   67.562   2.4146   73.481   2.3656 -5.918999 3.380268 
1 1 1   11   16   14 o   21.609   4.2842   4.9368   2.1622   7.8534   2.9283   1.4401   3.2063   27.084   5.5965   16.134   6.4881 10.94964 8.568350 
1 1 1   11   16   15 o   57.173   2.0266   33.055   2.3082   33.759   3.1480   32.237   3.3945   57.859   2.7204   56.487   3.0047 1.371651 4.053244 
1 1 1   11   16   16 o   30.159   3.8561   9.8198   2.2260   11.692   3.0305   7.6259   3.2804   33.804   4.4825   26.514   6.2758 7.289999 7.712189 
1 1 1   11   16   17 o   20.889   4.5924   4.5316   2.2499   6.3907   3.0478   2.3053   3.3353   24.275   6.2434   17.502   6.7366 6.772648 9.184874 
1 1 1   11   16   18 o   35.664   3.2887   13.003   2.3412   12.332   3.1904   13.786   3.4462   34.681   4.5996   36.647   4.7018 -1.966442 6.577497 
1 1 1   11   16   19 o   63.084   2.0673   40.157   2.5960   39.640   3.4957   40.794   3.8763   62.661   2.7894   63.507   3.0519 -0.8465691 4.134561 
1 1 1   11   16   20 o   62.326   2.4488   39.784   2.9091   40.636   3.6278   38.249   4.8690   63.418   2.8602   61.234   3.9757 2.184082 4.897657 
1 1 1   11   16   21 o   77.363   2.0943   59.903   3.1253   58.214   3.9071   62.905   5.2077   75.971   2.5715   78.754   3.3063 -2.782257 4.188548 
1 1 1   11   16   22 o   62.097   2.5174   39.007   3.0240   38.437   3.8084   39.980   4.9747   61.611   3.0907   62.583   3.9745 -0.9714661 5.034784 
1 1 1   11   16   23 o   76.606   2.1171   58.813   3.0703   57.662   3.7602   61.113   5.3182   75.630   2.4859   77.581   3.4275 -1.950523 4.234108 
1 1 1   11   16   24 o   27.085   5.2085   6.9840   2.7942   4.7531   3.3517   12.067   5.0594   21.309   6.9003   32.862   7.8039 -11.55306 10.41699 
1 1 1   11   16   25 o   34.289   4.6992   13.060   2.8804   13.707   3.4547   11.586   5.2171   36.494   4.7333   32.084   8.1194 4.409534 9.398366 
1 1 1   11   16   26 o   96.845   1.9402   93.031   3.5349   89.859   4.2874   99.764   6.2466   94.467   2.2693   99.223   3.1478 -4.755630 3.880466 
1 1 1   11   16   27 o   81.193   2.1731   66.314   3.3133   65.399   4.0310   68.219   5.8175   80.515   2.5032   81.871   3.5528 -1.355675 4.346134 
1 1 1   11   16   28 o   54.722   3.0717   29.749   3.1689   27.852   3.8313   33.855   5.6382   52.265   3.6653   57.178   4.9304 -4.913601 6.143497 
1 1 1   11   16   29 o   38.360   4.5189   15.469   3.1665   14.834   3.8344   16.831   5.6151   37.798   5.0721   38.921   7.4804 -1.122845 9.037855 
1 1 1   11   16   30 o   65.076   2.6988   42.982   3.3318   42.390   4.0971   44.137   5.7251   64.631   3.1696   65.521   4.3690 -0.8894806 5.397579 
1 1 1   11   16   31 o   63.760   2.7552   42.382   3.3134   44.328   4.1167   38.802   5.5832   66.125   3.1128   61.394   4.5470 4.730453 5.510423 
1 1 1   11   16   32 f   43.510   4.0051   19.417   3.3747   18.406   4.2268   21.195   5.6047   42.176   5.0109   44.843   6.2493 -2.666821 8.010167 
1 1 1   11   16   33 o   34.809   6.4126   13.156   3.8806   12.626   4.3499   15.223   8.5891   34.009   6.6319   35.609   10.977 -1.599934 12.82515 
1 1 1   11   16   34 o   24.903   5.9177   6.9851   3.1571   7.9153   3.4076   1.3477   8.3891   26.830   6.4256   22.976   9.9394 3.853710 11.83549 
1 1 1   11   16   35 o   20.166   6.1312   0.6550   3.1978  -0.0312   3.4487   4.8631   8.5399   14.754   6.3776   25.577   10.473 -10.82271 12.26240 
1 1 1   11   16   36 f   36.810   5.9866   16.458   3.3787   17.087   3.6698   12.954   8.6566   40.703   4.5080   32.916   11.092 7.787022 11.97321 
1 1 1   11   16   37 o   35.680   6.0607   13.771   3.4243   13.444   3.7382   15.474   8.5367   35.890   5.2079   35.470   10.946 0.4203110 12.12145 
1 1 1   11   16   38 f   48.024   5.2539   27.195   3.5119   28.140   3.8682   22.764   8.3773   52.444   3.6879   43.604   9.8395 8.840588 10.50790 
1 1 1   11   16   39 o   19.914   5.9745   1.9558   3.5331   2.3765   3.9448   0.2496   7.9436   18.272   7.2519   21.556   9.4967 -3.283924 11.94893 
1 1 1   11   16   40 o   34.660   5.8327   14.928   3.5572   16.157   3.9964   10.240   7.8051   39.401   5.0714   29.918   10.505 9.483198 11.66539 
1 1 1   11   16   41 o   34.723   5.9850   13.700   3.6203   13.804   4.0752   13.310   7.8857   36.240   5.6225   33.206   10.567 3.034687 11.97001 
1 1 1   11   16   42 o   43.594   5.0806   18.712   3.5737   17.069   3.9945   25.304   7.9991   40.474   4.9346   46.713   8.8824 -6.238937 10.16111 
1 1 1   11   16   43 o   60.433   3.7328   35.805   3.7734   33.863   4.2471   43.081   8.2213   57.513   3.6923   63.353   6.4886 -5.839825 7.465558 
1 1 1   11   16   44 o   28.187   6.2494   9.2927   3.6159   9.8245   4.0632   7.2687   7.9273   29.569   6.9754   26.804   10.371 2.764511 12.49886 
1 1 1   11   16   45 o   33.906   5.7432   15.619   3.6223   17.853   4.0623   6.9540   8.0021   41.348   4.9124   26.465   10.383 14.88238 11.48639 
1 1 1   11   16   46 o   36.946   5.9471   13.970   3.7169   12.313   4.1953   20.017   8.0149   33.358   6.5207   40.534   9.9476 -7.175282 11.89427 
1 1 1   11   16   47 o   19.767   5.8762   1.7686   4.0162   4.0759   4.7313  -4.1809   7.5973   21.103   8.0509   18.430   8.5616 2.672644 11.75239 
1 1 1   11   16   48 o   32.942   7.2323   13.556   5.1082   12.235   6.3933   15.888   8.4947   31.322   9.4340   34.561   10.965 -3.239914 14.46452 
1 1 1   11   16   49 o   24.545   6.8487   6.3112   4.9897   7.7777   6.1553   3.5006   8.5214   25.750   9.3001   23.340   10.056 2.409664 13.69730 
1 1 1   11   16   50 o   80.565   3.6286   68.812   5.5189   68.784   6.7894   68.865   9.4756   81.321   4.1745   79.810   5.9364 1.510872 7.257199 
1 1 1   11   16   51 o   41.673   6.6474   21.008   5.1729   19.449   6.3253   24.156   8.9885   40.466   8.1017   42.880   10.541 -2.414467 13.29490 
1 1 1   11   16   52 f   37.252   7.0649   18.547   5.2620   19.449   6.3833   16.636   9.2954   40.227   8.2181   34.277   11.494 5.950043 14.12987 
1 1 1   11   16   53 f   22.322   10.498  -4.2146   12.165  -4.2146   12.165  ?   ?    22.322   10.498  ?   ?       ?      ? 
1 1 1   11   17    0 o   14.363   6.4003   2.0020   2.5921   2.1548   2.7300   0.6023   8.2611   12.440   7.0992   16.287   10.652 0.000000 0.000000 
1 1 1   11   17    1 o   32.756   2.8865   10.977   1.8887   10.469   2.6896   11.472   2.6528   31.986   4.2044   33.527   3.9562 -1.540979 5.773071 
1 1 1   11   17    2 o   14.496   4.1565   0.9881   1.8825   1.6207   2.7561   0.4348   2.5774   15.512   6.0915   13.480   5.6568 2.032600 8.313005 
1 1 1   11   17    3 o   47.850   2.1305   23.308   2.0262   21.229   2.9390   25.191   2.7973   45.766   3.2109   49.934   2.8010 -4.168602 4.260908 
1 1 1   11   17    4 o   42.013   2.4262   17.975   2.0266   17.398   3.0056   18.455   2.7444   41.355   3.6339   42.671   3.2157 -1.316780 4.852449 
1 1 1   11   17    5 o   79.822   1.6408   64.081   2.6102   65.127   3.8700   63.209   3.5354   80.397   2.4068   79.246   2.2307 1.150681 3.281569 
1 1 1   11   17    6 o   28.593   3.9166   8.5275   2.1356   10.444   3.3620   7.2312   2.7651   31.263   5.5776   25.923   5.4999 5.339314 7.833220 
1 1 1   11   17    7 o   27.250   4.1382   8.4149   2.1995   5.5550   3.4558   10.362   2.8516   22.724   6.9545   31.777   4.4870 -9.052877 8.276412 
1 1 1   11   17    8 o   22.433   4.7389   5.5147   2.3161   4.2115   3.6722   6.3757   2.9847   20.663   7.2106   24.203   6.1510 -3.539890 9.477725 
1 1 1   11   17    9 o   24.378   4.9172   6.4503   2.4820   6.6696   3.9101   6.3024   3.2120   24.719   7.3642   24.036   6.5179 0.6827354 9.834335 
1 1 1   11   17   10 o   57.281   2.5114   33.481   2.8190   32.652   4.4227   34.049   3.6585   56.584   3.9081   57.978   3.1550 -1.394257 5.022709 
1 1 1   11   17   11 o   49.390   2.9336   24.519   2.8423   27.064   4.5663   22.910   3.6316   51.366   4.4448   47.413   3.8298 3.952801 5.867164 
1 1 1   11   17   12 o   60.811   2.5374   37.693   3.0182   37.186   4.7759   38.030   3.8944   60.361   3.9562   61.262   3.1785 -0.9008331 5.074829 
1 1 1   11   17   13 o   31.653   3.5608   9.2762   2.0773   6.3912   2.5060   15.612   3.7136   24.383   5.2876   38.922   4.7705 -14.53977 7.121579 
1 1 1   11   17   14 o   32.635   3.7919   11.742   2.1958   12.639   2.6779   9.9032   3.8361   35.204   3.8034   30.066   6.5611 5.137796 7.583762 
1 1 1   11   17   15 o   21.401   4.8269   4.6654   2.2087   4.3079   2.6682   5.4437   3.9369   20.106   6.1023   22.695   7.4803 -2.588972 9.653712 
1 1 1   11   17   16 o   40.024   3.0103   15.893   2.2781   14.851   2.7616   18.113   4.0303   38.180   3.6166   41.867   4.8132 -3.687099 6.020546 
1 1 1   11   17   17 o   44.421   4.3696   21.231   2.5988   21.307   2.8135   20.791   6.7832   45.844   3.0686   42.997   8.1827 2.846973 8.739143 
1 1 1   11   17   18 o   19.952   5.3768   3.6136   2.5928   4.3576   2.7981  -0.9054   6.8962   20.226   6.2717   19.677   8.7354 0.5482807 10.75363 
1 1 1   11   17   19 o   18.751   5.4681   1.4412   2.1428   1.0900   2.2602   4.5622   6.7377   13.689   5.4713   23.813   9.4691 -10.12314 10.93614 
1 1 1   11   17   20 o   35.304   5.0833   12.836   2.1944   12.633   2.3115   14.693   6.9848   35.265   3.2773   35.344   9.6239 -0.7916641E-01 10.16662 
1 1 1   11   17   21 o   73.812   2.7968   59.206   2.5686   60.285   2.7366   51.211   7.4467   77.470   1.7662   70.154   5.3074 7.316109 5.593555 
1 1 1   11   17   22 o   47.587   4.0215   23.522   2.3411   23.486   2.4775   23.823   7.1546   48.240   2.5679   46.934   7.6220 1.305885 8.042953 
1 1 1   11   17   23 o   38.455   4.7460   11.894   2.4090   10.649   2.5466   22.497   7.4306   32.287   3.9436   44.623   8.6341 -12.33587 9.492099 
1 1 1   11   17   24 o   44.495   4.7611   21.650   2.5123   21.754   2.6660   20.830   7.5071   46.375   2.8744   42.615   9.0779 3.760036 9.522146 
1 1 1   11   17   25 o   51.376   4.0329   25.943   2.5429   25.502   2.6822   29.859   7.9934   50.244   2.6692   52.509   7.6115 -2.264870 8.065897 
1 1 1   11   17   26 o   26.358   6.1556   5.0947   2.5443   4.2431   2.6829   12.702   8.0186   19.955   6.1318   32.762   10.676 -12.80658 12.31123 
1 1 1   11   17   27 o   34.585   5.7826   12.850   2.7559   12.722   2.9247   13.869   8.2291   35.210   4.1533   33.960   10.794 1.249874 11.56513 
1 1 1   11   17   28 o   23.354   6.2439   4.0856   2.8706   3.5840   3.0626   7.7146   8.2374   19.001   6.5893   27.707   10.608 -8.705868 12.48771 
1 1 1   11   17   29 o   45.539   5.3759   23.288   2.9988   23.419   3.1950   22.315   8.6909   47.975   3.3299   43.103   10.223 4.872204 10.75174 
1 1 1   11   17   30 f   50.394   5.0396   28.738   3.1637   29.102   3.3944   26.327   8.7312   53.503   3.1722   47.285   9.5669 6.217617 10.07913 
1 1 1   11   17   31 o   44.759   5.3245   19.726   3.2492   18.738   3.4891   26.180   8.9179   42.682   4.0873   46.836   9.8334 -4.154068 10.64906 
1 1 1   11   17   32 o   90.574   2.9124   85.982   3.7515   86.724   4.0806   81.930   9.5352   92.752   2.1998   88.396   5.3935 4.356369 5.824810 
1 1 1   11   17   33 o   26.661   6.5551   6.3745   3.3362   5.5893   3.6216   10.775   8.5740   22.680   7.1556   30.641   10.985 -7.960461 13.11016 
1 1 1   11   17   34 o   69.241   3.6259   54.346   3.5952   56.666   3.9583   43.413   8.5923   74.862   2.6438   63.620   6.7528 11.24110 7.251853 
1 1 1   11   17   35 o   43.881   5.3640   21.026   3.4659   20.838   3.8181   21.907   8.2624   44.974   4.2448   42.787   9.8524 2.186741 10.72793 
1 1 1   11   17   36 o   19.537   5.6747   2.3700   3.5067   4.2624   3.9296  -5.0295   7.7703   20.731   7.4364   18.342   8.5738 2.388819 11.34941 
1 1 1   11   17   37 o   15.325   5.1534  -3.9612   3.5155  -3.3324   3.9503  -6.3554   7.7082   12.998   6.0863   17.652   8.3179 -4.653992 10.30687 
1 1 1   11   17   38 o   80.632   2.8535   64.577   3.7924   62.854   4.2650   71.084   8.2888   78.772   2.7072   82.491   5.0240 -3.719337 5.706975 
1 1 1   11   17   39 o   46.691   4.4775   19.539   3.5666   16.474   3.9896   31.739   7.9593   39.680   5.0271   53.701   7.4107 -14.02066 8.954965 
1 1 1   11   17   40 o   43.838   4.7498   17.672   3.5892   15.009   4.0372   27.715   7.8389   37.768   5.3448   49.908   7.8533 -12.14051 9.499506 
1 1 1   11   17   41 o   38.140   5.6267   13.128   4.2667   5.7370   5.0843   30.729   7.8459   23.462   8.4544   52.819   7.4271 -29.35792 11.25341 
1 1 1   11   17   42 o   56.564   5.2379   36.348   5.6801   38.714   7.2795   32.664   9.0819   59.927   6.0737   53.201   8.5354 6.725986 10.47583 
1 1 1   11   17   43 o   29.264   6.9867   10.698   4.6205   10.761   5.4366   10.537   8.7683   29.628   8.6438   28.899   10.979 0.7296562 13.97334 
1 1 1   11   17   44 f   63.109   4.0811   39.344   4.7257   34.364   5.5338   52.757   9.0819   57.046   4.8503   69.173   6.5647 -12.12690 8.162128 
1 1 1   11   17   45 o   60.530   4.2817   38.327   4.7239   36.320   5.5783   43.414   8.8817   58.747   4.7478   62.314   7.1266 -3.567051 8.563324 
1 1 1   11   17   46 o   67.754   4.0291   51.802   4.7737   54.775   5.6644   44.515   8.8684   72.626   3.8997   62.882   7.0516 9.744381 8.058108 
1 1 1   11   17   47 o   38.995   6.4106   19.789   4.6981   21.266   5.5763   16.175   8.7216   43.852   6.3581   34.137   11.134 9.715443 12.82123 
1 1 1   11   17   48 o   23.230   10.376   1.8444   9.8760   1.8444   9.8760  ?   ?    23.230   10.376  ?   ?       ?      ? 
1 1 1   11   18    0 o   54.718   7.2492   32.679   6.8363   40.859   11.951   28.700   8.3345   59.131   11.261   50.305   9.1320 0.000000 0.000000 
1 1 1   11   18    1 o   35.555   6.5599   14.635   4.7457   16.791   6.7560   12.534   6.6678   38.241   8.9774   32.869   9.5674 5.371773 13.11981 
1 1 1   11   18    2 o   44.476   5.5164   21.846   4.7336   26.337   6.7477   17.494   6.6423   49.765   6.7796   39.186   8.7041 10.57867 11.03288 
1 1 1   11   18    3 o   33.140   6.6822   12.735   4.6641   14.044   6.5843   11.417   6.6078   34.817   9.2831   31.462   9.6140 3.355194 13.36432 
1 1 1   11   18    4 o   23.627   6.6007   4.4762   4.6026   4.3632   6.5208   4.5885   6.4973   23.533   9.3288   23.722   9.3409 -0.1894112 13.20150 
1 1 1   11   18    5 o   28.260   6.6690   8.4517   4.6779   4.1956   6.6328   12.664   6.5984   23.482   9.3770   33.037   9.4855 -9.555456 13.33805 
1 1 1   11   18    6 o   27.654   6.7579   7.9691   4.7372   4.3447   6.7221   11.545   6.6769   23.701   9.4477   31.607   9.6653 -7.905706 13.51580 
1 1 1   11   18    7 o   35.420   6.6285   14.579   4.7783   15.687   6.7863   13.490   6.7290   36.802   9.2286   34.037   9.5175 2.764832 13.25703 
1 1 1   11   18    8 o   38.237   6.4215   16.866   4.8436   16.585   6.8949   17.139   6.8056   37.860   9.1862   38.613   8.9752 -0.7530746 12.84291 
1 1 1   11   18    9 o   64.368   3.9397   43.272   5.0621   40.009   7.1104   46.626   7.2085   61.817   5.7511   66.919   5.3860 -5.101463 7.879404 
1 1 1   11   18   10 o   69.994   3.6757   50.888   5.1448   50.364   7.2019   51.433   7.3521   69.641   5.1707   70.348   5.2255 -0.7071075 7.351345 
1 1 1   11   18   11 o   92.817   3.0084   88.406   5.5839   86.919   7.8270   89.946   7.9686   92.023   4.2527   93.610   4.2563 -1.586510 6.016780 
1 1 1   11   18   12 o   53.739   4.7996   30.838   5.1514   28.770   7.2080   32.997   7.3649   51.812   6.9559   55.667   6.6151 -3.854546 9.599164 
1 1 1   11   18   13 f   38.768   4.8754   15.204   2.0201   14.982   2.1040   17.822   7.2252   38.491   2.7331   39.044   9.3600 -0.5530052 9.750886 
1 1 1   11   18   14 o   25.632   5.7244   4.8664   2.1318   4.2032   2.2337   11.640   7.1388   19.744   5.4714   31.519   10.057 -11.77553 11.44887 
1 1 1   11   18   15 o   55.983   3.3466   30.056   2.4190   29.354   2.5657   35.672   7.2599   53.947   2.3779   58.018   6.2566 -4.070972 6.693229 
1 1 1   11   18   16 f   24.383   5.6201   1.6379   2.4065  -0.0678   2.5510   15.430   7.2539   12.734   5.4945   36.032   9.8058 -23.29782 11.24026 
1 1 1   11   18   17 o   60.030   3.2520   34.863   2.7423   33.941   2.9504   40.710   7.4331   57.967   2.5449   62.092   5.9855 -4.125401 6.504076 
1 1 1   11   18   18 o   33.745   5.5032   12.118   2.6804   11.923   2.8757   13.406   7.3986   34.048   4.2230   33.442   10.164 0.6068687 11.00637 
1 1 1   11   18   19 o   19.770   5.5486   3.2005   2.6573   3.7599   2.8406  -0.7184   7.5187   19.080   6.3540   20.460   9.0980 -1.379351 11.09717 
1 1 1   11   18   20 o   14.598   5.0139  -2.3435   2.0335  -2.3996   2.1088  -1.5989   7.6774   9.1160   4.3157   20.080   9.0515 -10.96390 10.02774 
1 1 1   11   18   21 o   17.558   5.6001  -0.9122   2.1013  -1.3247   2.1768   4.7250   8.0473   10.309   4.7055   24.806   10.164 -14.49681 11.20026 
1 1 1   11   18   22 o   52.100   3.9043   21.777   2.3489   20.474   2.4401   38.236   8.6735   44.971   2.7130   59.228   7.3221 -14.25661 7.808583 
1 1 1   11   18   23 o   69.289   3.4265   48.958   3.3099   48.611   3.5727   51.057   8.7927   69.350   2.5758   69.228   6.3505 0.1216202 6.853043 
1 1 1   11   18   24 o   28.118   5.5606  -0.1213   2.5033  -2.2946   2.6107   24.687   8.8204   10.640   4.9721   45.595   9.9479 -34.95475 11.12125 
1 1 1   11   18   25 o   23.506   6.1918   4.4775   2.5871   4.2500   2.7116   6.7871   8.6396   19.941   6.1720   27.071   10.736 -7.129360 12.38357 
1 1 1   11   18   26 o   17.952   5.8273  -1.9227   2.7827  -2.5347   2.9337   3.5677   8.7866   11.271   5.2683   24.632   10.396 -13.36076 11.65454 
1 1 1   11   18   27 o   19.850   6.0735  -0.7988   2.9377  -1.8910   3.1249   7.5066   8.6169   12.251   5.6110   27.449   10.773 -15.19759 12.14692 
1 1 1   11   18   28 o   34.974   6.0748   13.576   3.2155   13.450   3.4567   14.380   8.7603   35.957   4.8067   33.990   11.158 1.966988 12.14968 
1 1 1   11   18   29 o   28.025   6.5708   7.5580   3.4580   6.6596   3.7869   12.066   8.4826   24.421   7.2415   31.629   10.966 -7.208048 13.14168 
1 1 1   11   18   30 o   35.962   5.8761   16.885   3.5433   18.346   3.9203   10.367   8.2805   42.036   4.6630   29.887   10.787 12.14921 11.75214 
1 1 1   11   18   31 o   52.628   4.2927   25.755   4.0455   21.607   4.6406   38.887   8.2575   45.423   5.1083   59.833   6.9004 -14.41040 8.585454 
1 1 1   11   18   32 o   40.207   5.7754   16.448   4.1353   13.363   4.8358   24.841   7.9770   34.393   7.2562   46.022   8.9871 -11.62918 11.55076 
1 1 1   11   18   33 o   45.514   5.2228   22.895   3.8269   22.806   4.3558   23.198   8.0124   46.844   4.6493   44.183   9.3538 2.660275 10.44559 
1 1 1   11   18   34 o   21.409   6.2459   3.1591   4.0953   4.0124   4.7860   0.8264   7.9133   21.103   8.0838   21.715   9.5235 -0.6124363 12.49176 
1 1 1   11   18   35 o   26.300   7.2672   4.3709   4.8469   1.3904   5.4936   14.841   10.296   19.113   8.1494   33.487   12.035 -14.37403 14.53442 
1 1 1   11   18   36 o   22.314   6.8761   2.2957   4.9551   1.5585   5.6429   4.7785   10.356   19.217   8.2285   25.411   11.019 -6.194630 13.75213 
1 1 1   11   18   37 o   32.102   7.3821   11.097   4.9910   7.6216   5.8045   20.953   9.7759   25.488   9.0484   38.717   11.667 -13.22972 14.76423 
1 1 1   11   18   38 o   48.070   6.5346   31.556   5.8151   40.542   7.3714   16.749   9.4623   61.158   6.0265   34.982   11.597 26.17566 13.06925 
1 1 1   11   18   39 o   35.655   6.5414   16.925   4.8258   19.310   5.7376   11.157   8.9218   41.660   6.8863   29.649   11.124 12.01074 13.08286 
1 1 1   11   18   40 o   44.782   5.9631   22.150   4.8184   19.410   5.6943   29.061   9.0419   41.631   6.8390   47.933   9.7704 -6.302029 11.92610 
1 1 1   11   18   41 o   33.185   6.7558   14.997   4.7685   16.680   5.6386   10.770   8.9351   37.507   7.7777   28.862   11.048 8.645388 13.51153 
1 1 1   11   18   42 o   35.427   11.461   17.630   9.2487   17.630   9.2487  ?   ?    35.427   11.461  ?   ?       ?      ? 
1 1 1   11   19    0 o   21.239   13.864   3.1663   13.920   3.1663   13.920   3.1663   13.920   21.239   13.864   21.239   13.864 0.000000 0.000000 
1 1 1   11   19    1 o   34.680   9.6104   13.967   9.8970   8.9284   14.020   18.971   13.973   31.416   13.189   37.944   13.982 -6.527834 19.22090 
1 1 1   11   19    2 o   51.448   9.5144   35.076   9.9058   38.556   14.474   32.010   13.586   53.946   13.447   48.949   13.464 4.996784 19.02878 
1 1 1   11   19    3 o   47.549   9.5197   30.714   9.8749   21.894   14.247   38.870   13.700   40.109   14.182   54.988   12.703 -14.87883 19.03946 
1 1 1   11   19    4 o   52.590   9.2776   36.487   9.7921   32.004   14.133   40.625   13.579   48.545   13.865   56.636   12.332 -8.091282 18.55519 
1 1 1   11   19    5 o   76.907   6.4985   67.078   9.9793   65.442   14.380   68.598   13.860   75.693   9.4991   78.121   8.8707 -2.428566 12.99700 
1 1 1   11   19    6 o   44.200   9.7424   26.551   9.5509   25.144   13.740   27.866   13.286   42.900   13.974   45.500   13.579 -2.599670 19.48485 
1 1 1   11   19    7 o   41.828   9.6391   23.088   9.5531   31.203   13.947   15.915   13.112   47.965   13.797   35.691   13.465 12.27383 19.27825 
1 1 1   11   19    8 o   43.748   9.8476   26.079   9.6698   28.420   14.240   24.076   13.172   45.325   14.167   42.170   13.682 3.154343 19.69524 
1 1 1   11   19    9 o   48.525   9.6095   31.296   9.7471   38.556   14.627   25.497   13.072   53.675   13.602   43.375   13.577 10.30061 19.21892 
1 1 1   11   19   10 o   45.304   9.9075   28.160   9.8115   30.782   14.967   26.185   12.992   46.671   14.512   43.938   13.492 2.732433 19.81495 
1 1 1   11   19   11 o   48.653   9.7667   31.685   9.8919   39.244   15.368   26.338   12.926   53.302   14.169   44.004   13.446 9.298187 19.53343 
1 1 1   11   19   12 o   40.602   9.8377   21.142   9.8373   33.245   15.448   12.886   12.759   48.072   14.702   33.132   13.076 14.93965 19.67547 
1 1 1   11   19   13 o   36.936   9.8338   17.470   9.7935   23.629   15.361   13.253   12.712   40.580   14.688   33.292   13.079 7.288010 19.66761 
1 1 1   11   19   14 f   34.177   9.5261   12.793   9.6313   22.154   15.148   6.4408   12.478   39.505   14.557   28.849   12.291 10.65589 19.05210 
1 1 1   11   19   15 o   38.768   9.4847   18.058   9.3317   32.324   14.834   8.7149   12.005   47.549   14.380   29.988   12.372 17.56073 18.96949 
1 1 1   11   19   16 o   60.025   6.2961   40.028   6.5835   38.437   7.7356   44.208   12.539   59.858   6.4616   60.192   10.808 -0.3341141 12.59228 
1 1 1   11   19   17 o   57.550   4.5633   35.672   5.2219   32.116   7.4743   39.063   7.2988   54.484   6.8592   60.617   6.0204 -6.133568 9.126526 
1 1 1   11   19   18 o   52.552   4.9640   29.984   5.2143   30.417   7.5222   29.584   7.2344   52.859   7.1153   52.244   6.9236 0.6153297 9.927932 
1 1 1   11   19   19 o   22.806   6.7067   3.1637   5.0969   1.3334   7.2500   4.9521   7.1668   21.399   9.2483   24.212   9.7153 -2.812927 13.41334 
1 1 1   11   19   20 o   22.505   6.6425   2.8346   5.0429   0.5056   7.1128   5.1887   7.1509   20.637   9.0399   24.372   9.7351 -3.734898 13.28506 
1 1 1   11   19   21 o   27.896   7.0907   8.7988   5.0610   7.8031   7.1479   9.7998   7.1667   26.843   9.9794   28.949   10.076 -2.106173 14.18142 
1 1 1   11   19   22 o   42.960   6.0434   21.327   5.0777   15.694   7.0546   27.382   7.3142   35.995   9.6143   49.925   7.3252 -13.93023 12.08688 
1 1 1   11   19   23 o   43.452   8.1637   21.625   6.8334   21.625   6.8334  ?   ?    43.452   8.1637  ?   ?       ?      ? 
1 1 1   11   19   24 o   18.162   5.8563  -3.8943   4.9573   1.1734   6.7959  -9.6575   7.2473   20.720   8.9544   15.604   7.5500 5.115919 11.71256 
1 1 1   11   19   25 o   30.538   6.6824   11.249   3.7833   11.691   4.0487   8.2078   10.623   32.447   6.4682   28.629   11.695 3.818129 13.36477 
1 1 1   11   19   26 o   18.518   6.2315  -4.3145   4.3540  -5.1652   4.7558   0.0916   10.824   13.400   6.3973   23.636   10.696 -10.23576 12.46302 
1 1 1   11   19   27 o   18.866   6.2519  -3.4873   4.4026  -4.7762   4.8689   2.2915   10.310   13.729   6.5270   24.003   10.665 -10.27387 12.50375 
1 1 1   11   19   28 o   37.738   7.3287   19.555   5.6688   21.170   6.7926   15.848   10.290   42.045   8.3747   33.432   12.029 8.613438 14.65747 
1 1 1   11   19   29 o   52.639   5.1471   23.974   4.6648   17.676   5.2197   48.960   10.396   40.067   6.5136   65.211   7.9715 -25.14326 10.29424 
1 1 1   11   19   30 o   33.191   7.6892   12.682   5.5805   9.0363   6.6772   21.127   10.163   27.424   9.7079   38.957   11.927 -11.53268 15.37833 
1 1 1   11   19   31 o   57.243   5.7540   38.786   5.8400   40.309   7.1220   35.660   10.203   61.066   5.8314   53.420   9.9212 7.646236 11.50810 
1 1 1   11   19   32 o   54.742   6.7203   37.023   7.2051   36.154   10.176   37.896   10.203   53.540   9.8742   55.944   9.1188 -2.404884 13.44069 
1 1 1   11   19   33 o   24.339   7.5326   3.8848   7.0135   2.6512   9.9894   5.0841   9.8493   23.677   10.512   25.001   10.792 -1.324381 15.06528 
1 1 1   11   19   34 f   54.380   6.8869   37.111   7.2994   34.112   10.363   40.065   10.283   51.147   10.492   57.613   8.9243 -6.465786 13.77374 
1 1 1   11   19   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   20    0 o   46.127   9.7945   29.915   7.3606   28.107   14.287   30.569   8.5881   40.530   17.359   51.723   9.0775 0.000000 0.000000 
1 1 1   11   20    1 o   35.417   8.6444   14.579   6.4672   20.900   13.980   12.858   7.2947   38.422   14.002   32.413   10.142 6.008736 17.28890 
1 1 1   11   20    2 o   31.322   9.2397   10.315   9.6332   10.844   13.393   9.7492   13.866   31.564   13.048   31.079   13.085 0.4849072 18.47931 
1 1 1   11   20    3 o   28.235   8.7177   4.7928   9.3434   1.8591   12.859   8.0743   13.600   26.453   11.827   30.017   12.811 -3.564219 17.43532 
1 1 1   11   20    4 o   35.914   9.2804   16.673   9.1025   24.537   13.026   9.1687   12.725   41.581   13.606   30.247   12.624 11.33451 18.56082 
1 1 1   11   20    5 o   42.149   8.9053   23.407   9.0205   37.822   13.172   10.677   12.378   53.299   12.550   30.999   12.637 22.30019 17.81051 
1 1 1   11   20    6 o   50.615   8.7866   33.829   8.8915   41.986   13.279   27.199   11.971   56.726   12.066   44.503   12.776 12.22285 17.57323 
1 1 1   11   20    7 o   32.087   9.0317   12.121   8.7469   16.963   13.052   8.1744   11.784   35.176   13.386   28.997   12.129 6.179247 18.06343 
1 1 1   11   20    8 o   37.913   9.0235   18.233   8.8875   32.464   13.406   7.0733   11.871   47.599   13.474   28.228   12.006 19.37076 18.04691 
1 1 1   11   20    9 o   27.377   8.4742   4.8754   8.7960   8.4480   13.353   2.1367   11.691   29.452   12.636   25.302   11.295 4.150288 16.94844 
1 1 1   11   20   10 o   26.074   8.1863   3.0610   8.7249  -2.3742   13.146   7.3403   11.664   24.221   11.256   27.927   11.890 -3.706034 16.37253 
1 1 1   11   20   11 o   38.620   9.3336   22.415   8.6713   21.901   12.992   22.828   11.644   37.830   13.526   39.410   12.865 -1.580387 18.66722 
1 1 1   11   20   12 o   56.079   8.0954   41.563   8.7481   48.079   13.066   36.268   11.778   60.428   11.231   51.731   11.662 8.696907 16.19089 
1 1 1   11   20   13 o   28.730   8.5326   8.1975   8.5060   15.942   12.599   1.7103   11.531   33.041   13.008   24.420   11.046 8.621105 17.06520 
1 1 1   11   20   14 o   47.390   8.9139   32.330   8.5848   34.246   12.572   30.656   11.751   48.560   12.773   46.220   12.437 2.339611 17.82770 
1 1 1   11   20   15 o   28.924   8.5851   9.3447   8.4360   12.265   12.185   6.6563   11.691   30.697   12.530   27.151   11.739 3.546055 17.17024 
1 1 1   11   20   16 o   33.037   8.9921   15.196   8.5027   11.631   12.005   18.784   12.045   30.421   12.431   35.653   12.996 -5.231520 17.98411 
1 1 1   11   20   17 o   27.823   8.3790   6.8568   8.3434   2.2461   11.604   11.791   12.005   25.001   11.205   30.645   12.461 -5.644411 16.75796 
1 1 1   11   20   18 o   38.110   9.1294   21.354   8.3556   23.929   11.718   18.691   11.918   40.438   12.883   35.781   12.939 4.657501 18.25882 
1 1 1   11   20   19 o   40.145   8.2006   22.643   8.2296   35.934   11.337   7.8407   11.965   52.216   11.180   28.073   12.000 24.14277 16.40112 
1 1 1   11   20   20 o   70.177   6.0599   57.836   8.4607   50.641   11.591   66.042   12.378   65.104   8.9019   75.251   8.2247 -10.14674 12.11979 
1 1 1   11   20   21 o   37.466   8.2310   19.378   8.0591   32.864   11.364   5.7327   11.431   48.635   11.789   26.297   11.490 22.33800 16.46202 
1 1 1   11   20   22 o   44.517   8.2642   28.521   7.9884   39.144   11.271   17.797   11.324   54.607   10.701   34.427   12.596 20.17955 16.52845 
1 1 1   11   20   23 o   37.552   8.8316   21.208   7.7786   20.039   11.224   22.288   10.790   36.360   12.614   38.744   12.364 -2.383667 17.66319 
1 1 1   11   20   24 o   27.641   8.2584   8.3769   7.8578   7.8541   11.211   8.8817   11.017   27.352   11.651   27.929   11.707 -0.5777645 16.51676 
1 1 1   11   20   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   21    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   21    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   21    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   21    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   21    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   11   21    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0    0 o   59.223   5.3248   36.411   6.1316   37.148   8.1811   35.467   9.2621   59.697   7.0157   58.748   8.0121 0.000000 0.000000 
1 1 1   12    0    1 o   82.575   2.8542   67.580   4.5900   63.450   5.8410   74.247   7.4217   79.364   3.6971   85.787   4.3494 0.000000 0.000000 
1 1 1   12    0    2 o  232.732   2.7375  542.640   12.734  548.098   17.975  537.141   18.041  233.911   3.8446  231.553   3.8982 0.000000 0.000000 
1 1 1   12    0    3 o  105.737   2.4072  112.987   5.0205  117.913   6.7041  106.696   7.5757  108.422   3.0973  103.052   3.6860 0.000000 0.000000 
1 1 1   12    0    4 o   76.582   3.0324   60.611   4.5027   69.012   6.0639   50.287   6.7225   82.794   3.6777   70.370   4.8224 0.000000 0.000000 
1 1 1   12    0    5 o  271.829   3.1034  740.448   16.861  746.570   23.791  734.269   23.900  272.962   4.3604  270.695   4.4171 0.000000 0.000000 
1 1 1   12    0    6 o   55.792   3.9824   32.111   4.2947   32.008   5.6110   32.256   6.6734   55.840   5.1043   55.745   6.1142 0.000000 0.000000 
1 1 1   12    0    7 o   56.705   4.0238   33.420   4.3108   34.107   5.4548   32.278   7.0352   57.772   4.7846   55.637   6.4710 0.000000 0.000000 
1 1 1   12    0    8 f   46.834   5.8262   26.853   4.1935   34.440   5.4369   15.712   6.5888   58.068   4.7430   35.600   10.643 0.000000 0.000000 
1 1 1   12    0    9 o   33.126   6.3743   16.149   4.1738   22.381   5.2555   5.5033   6.8686   46.179   5.8419   20.074   11.331 0.000000 0.000000 
1 1 1   12    0   10 o   15.568   6.6090   1.4666   4.1327   5.2417   5.2283  -4.8205   6.7472   18.976   10.168   12.159   8.4462 0.000000 0.000000 
1 1 1   12    0   11 o  114.387   2.6842  131.972   6.0943  124.518   8.9218  138.493   8.3444  111.306   4.0192  117.468   3.5590 0.000000 0.000000 
1 1 1   12    0   12 f  294.936   3.3313  872.002   19.637  875.994   27.617  867.919   27.929  295.625   4.6735  294.247   4.7485 0.000000 0.000000 
1 1 1   12    0   13 o  184.896   2.3845  342.767   8.7887  346.483   12.043  338.533   12.855  185.983   3.2398  183.809   3.4997 0.000000 0.000000 
1 1 1   12    0   14 o   47.389   7.6262   28.190   4.6204   29.480   5.1142   22.461   10.777   53.602   4.8452   41.177   14.462 0.000000 0.000000 
1 1 1   12    0   15 o  149.067   2.2492  223.027   6.6212  224.964   8.7456  220.427   10.135  149.853   2.9205  148.282   3.4215 0.000000 0.000000 
1 1 1   12    0   16 o   81.331   2.8795   67.314   4.4066   68.590   5.4484   64.900   7.4930   82.585   3.3102   80.077   4.7126 0.000000 0.000000 
1 1 1   12    0   17 o   24.658   7.8552   7.6360   4.0229   5.1997   4.8469   13.031   7.2125   18.789   9.8663   30.527   12.226 0.000000 0.000000 
1 1 1   12    0   18 o   49.006   4.7103   25.466   4.0166   25.847   4.8651   24.651   7.1182   50.071   4.9463   47.940   8.0176 0.000000 0.000000 
1 1 1   12    0   19 o   15.154   6.4603   1.5631   3.9606   4.7087   4.7158  -5.9683   7.2968   17.989   9.6513   12.319   8.5905 0.000000 0.000000 
1 1 1   12    0   20 o   95.611   2.9356   91.934   5.5681   90.686   7.5204   93.449   8.2838   94.918   3.9766   96.305   4.3195 0.000000 0.000000 
1 1 1   12    0   21 o  252.238   2.9341  637.340   14.765  632.271   20.225  643.122   21.604  251.180   4.0284  253.296   4.2672 0.000000 0.000000 
1 1 1   12    0   22 o  144.493   2.2692  211.132   6.4309  220.051   8.4389  198.778   9.9317  148.207   2.8494  140.780   3.5323 0.000000 0.000000 
1 1 1   12    0   23 o   98.435   2.5266   98.691   4.6036  101.015   5.5967   93.830   8.0951  100.355   2.7932   96.515   4.2110 0.000000 0.000000 
1 1 1   12    0   24 o   45.390   5.9055   21.471   4.7218   16.095   6.0764   29.666   7.5019   36.814   9.5694   53.966   6.9230 0.000000 0.000000 
1 1 1   12    0   25 o   60.287   5.4358   39.069   5.3732   40.238   6.2959   35.934   10.310   62.746   5.0820   57.828   9.6106 0.000000 0.000000 
1 1 1   12    0   26 o  146.484   2.2763  215.103   6.4211  215.077   8.0710  215.148   10.598  146.521   2.7564  146.448   3.6234 0.000000 0.000000 
1 1 1   12    0   27 o   43.776   5.3641   19.121   3.7513   17.477   4.2912   24.449   7.7250   40.697   5.4233   46.854   9.2564 0.000000 0.000000 
1 1 1   12    0   28 o   54.407   4.1209   29.676   3.7940   28.702   4.3544   32.745   7.7307   53.048   4.1544   55.767   7.1181 0.000000 0.000000 
1 1 1   12    0   29 o   80.334   2.8576   63.473   3.9893   61.794   4.6024   68.545   7.9999   78.410   2.9439   82.259   4.8987 0.000000 0.000000 
1 1 1   12    0   30 o  167.150   2.3064  280.153   7.5536  280.668   9.7719  279.389   11.906  167.379   2.9211  166.921   3.5701 0.000000 0.000000 
1 1 1   12    0   31 o   81.147   4.2194   61.440   5.7252   56.987   6.4434   78.140   12.478   75.040   4.3233   87.254   7.2473 0.000000 0.000000 
1 1 1   12    0   32 o  129.190   2.5522  167.321   6.5762  157.148   9.1353  178.263   9.4742  125.103   3.6580  133.276   3.5600 0.000000 0.000000 
1 1 1   12    0   33 o  148.905   2.2370  220.282   6.4333  214.717   8.0709  229.978   10.654  146.391   2.7588  151.420   3.5223 0.000000 0.000000 
1 1 1   12    0   34 o  176.588   2.3225  313.287   8.1254  318.405   10.852  306.758   12.257  178.263   3.0459  174.912   3.5070 0.000000 0.000000 
1 1 1   12    0   35 o  123.637   2.2273  155.333   5.2631  160.591   6.6159  146.268   8.6861  126.590   2.6156  120.684   3.6058 0.000000 0.000000 
1 1 1   12    0   36 o  148.220   2.6091  219.850   7.6641  225.346   11.644  215.650   10.180  149.823   3.8918  146.617   3.4759 0.000000 0.000000 
1 1 1   12    0   37 o  172.554   2.2899  298.055   7.7910  296.052   10.202  300.859   12.068  171.891   2.9694  173.217   3.4868 0.000000 0.000000 
1 1 1   12    0   38 o  164.358   2.2443  269.635   7.2490  264.624   9.3921  277.018   11.401  162.509   2.8918  166.208   3.4329 0.000000 0.000000 
1 1 1   12    0   39 o   31.754   6.7809   12.776   3.4796   13.063   4.0611   11.986   6.7481   34.399   6.5852   29.109   11.856 0.000000 0.000000 
1 1 1   12    0   40 o   17.647   6.7757   4.4206   3.5689   6.0855   4.2257   0.2789   6.6651   20.277   9.4408   15.018   9.7217 0.000000 0.000000 
1 1 1   12    0   41 o   82.721   2.6584   70.173   4.0246   72.140   4.8629   65.895   7.1704   84.742   2.8765   80.699   4.4715 0.000000 0.000000 
1 1 1   12    0   42 o   41.804   5.5835   20.307   3.5977   21.589   4.2915   17.278   6.5993   45.650   4.7947   37.958   10.085 0.000000 0.000000 
1 1 1   12    0   43 o   16.100   6.7845   3.0381   3.6082   3.5539   4.2830   1.7770   6.6967   15.997   8.9796   16.203   10.173 0.000000 0.000000 
1 1 1   12    0   44 o   24.940   7.5614   7.8651   3.5272   6.3083   4.1298   12.063   6.7815   20.733   9.3480   29.147   11.887 0.000000 0.000000 
1 1 1   12    0   45 o  129.077   2.1813  168.926   5.4763  175.531   7.0681  159.008   8.6619  132.325   2.6732  125.828   3.4477 0.000000 0.000000 
1 1 1   12    0   46 o   38.127   5.7756   14.715   3.5914   12.115   4.2179   21.569   6.8488   32.401   7.4897   43.853   8.7939 0.000000 0.000000 
1 1 1   12    0   47 o   54.324   3.7183   30.608   3.6051   30.791   4.3033   30.178   6.6021   54.987   3.9540   53.660   6.2983 0.000000 0.000000 
1 1 1   12    0   48 o  131.361   2.1513  173.486   5.5102  174.680   7.0771  171.649   8.7808  131.987   2.6834  130.734   3.3632 0.000000 0.000000 
1 1 1   12    0   49 o   95.386   2.6686   91.657   5.0704   87.282   7.0934   96.228   7.2505   93.039   3.8261   97.733   3.7211 0.000000 0.000000 
1 1 1   12    0   50 o   61.620   3.2111   36.496   3.7148   32.132   4.4851   46.030   6.6296   56.146   4.0360   67.095   4.9956 0.000000 0.000000 
1 1 1   12    0   51 o   19.824   7.1967   5.9430   3.5666   6.3990   4.3721   5.0359   6.1666   20.711   9.6051   18.938   10.720 0.000000 0.000000 
1 1 1   12    0   52 o   76.473   2.7222   59.721   3.9102   60.958   4.8296   57.368   6.6623   77.791   3.1150   75.154   4.4652 0.000000 0.000000 
1 1 1   12    0   53 o   70.313   3.0583   53.095   3.9592   59.970   4.9937   41.458   6.4967   77.113   3.2504   63.512   5.1816 0.000000 0.000000 
1 1 1   12    0   54 o   43.646   4.6008   20.063   3.5865   19.363   4.4037   21.443   6.1807   42.880   5.2658   44.412   7.5459 0.000000 0.000000 
1 1 1   12    0   55 o  117.775   2.2086  139.430   5.0743  139.359   6.5151  139.538   8.0902  117.804   2.7686  117.746   3.4419 0.000000 0.000000 
1 1 1   12    0   56 o   34.325   6.5527   15.409   3.7927   17.509   4.6690   11.335   6.5030   40.832   5.9273   27.817   11.688 0.000000 0.000000 
1 1 1   12    0   57 o   24.111   6.4420   8.8979   3.7854   12.741   4.6727   1.5600   6.4565   32.654   8.2872   15.569   9.8651 0.000000 0.000000 
1 1 1   12    0   58 o   52.286   4.7083   31.250   4.0838   35.553   5.0629   23.237   6.9091   58.908   4.3444   45.665   8.3547 0.000000 0.000000 
1 1 1   12    0   59 o   37.561   6.3581   15.565   4.1395   9.9635   5.1892   25.366   6.8644   26.514   10.314   48.607   7.4379 0.000000 0.000000 
1 1 1   12    0   60 o   23.315   7.7812   8.4682   4.0679   8.9201   5.0909   7.6700   6.7656   24.618   10.341   22.012   11.629 0.000000 0.000000 
1 1 1   12    0   61 o   17.092   7.1829   3.7515   4.2533   4.8460   5.4105   1.9809   6.8813   18.025   10.103   16.159   10.213 0.000000 0.000000 
1 1 1   12    0   62 o   56.005   4.4537   34.511   4.5238   38.883   5.7648   27.506   7.2983   61.411   4.7496   50.599   7.5354 0.000000 0.000000 
1 1 1   12    0   63 o   20.997   7.7127   5.6796   4.4133   2.0373   5.6481   11.390   7.0718   15.029   9.3988   26.966   12.231 0.000000 0.000000 
1 1 1   12    0   64 o   23.047   7.4841   5.4899   4.3634   0.2886   5.3916   15.363   7.4283   13.279   8.6524   32.815   12.214 0.000000 0.000000 
1 1 1   12    0   65 o   16.495   6.5816   2.4136   4.1933   7.3341   5.1359  -7.4251   7.2623   21.599   10.375   11.392   8.1016 0.000000 0.000000 
1 1 1   12    0   66 o   18.210   7.5251   3.0126   4.2588   0.4422   5.0811   9.0826   7.8081   12.999   8.4413   23.421   12.460 0.000000 0.000000 
1 1 1   12    0   67 o   27.728   8.0405   11.456   4.2930   11.643   5.1473   11.028   7.7812   29.504   9.8249   25.952   12.731 0.000000 0.000000 
1 1 1   12    0   68 o   64.252   3.9928   46.986   4.4530   53.923   5.4829   33.543   7.6325   72.776   3.7887   55.727   7.0297 0.000000 0.000000 
1 1 1   12    0   69 o   12.130   5.9220  -2.7678   4.2377  -2.3709   5.1410  -3.6092   7.4853   11.105   7.6158   13.155   9.0707 0.000000 0.000000 
1 1 1   12    0   70 o   37.409   7.1097   17.740   4.3254   18.109   5.2103   16.921   7.7584   40.361   7.0490   34.458   12.349 0.000000 0.000000 
1 1 1   12    0   71 o   44.890   6.0290   22.124   4.4897   20.908   5.3745   24.933   8.1680   44.391   6.2002   45.388   10.342 0.000000 0.000000 
1 1 1   12    0   72 o   13.381   6.5238  -4.0151   5.5695  -0.4013   6.8984 -10.7809   9.4390   14.281   9.4894   12.481   8.9550 0.000000 0.000000 
1 1 1   12    0   73 o   40.652   8.2671   26.595   6.5478   33.245   7.9291   12.337   11.610   55.001   7.4183   26.303   14.777 0.000000 0.000000 
1 1 1   12    0   74 o  126.485   5.0745  164.388   12.792  164.388   12.792  164.388   12.792  126.485   5.0745  126.485   5.0745 0.000000 0.000000 
1 1 1   12    0   75 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0   77 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    0   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1    0 o   63.541   3.6140   41.485   4.4313   42.563   5.7459   39.902   6.9613   64.738   4.4812   62.343   5.6714 0.000000 0.000000 
1 1 1   12    1    1 o   46.318   3.4305   21.756   3.1232   17.123   4.4115   26.412   4.4223   41.305   5.3402   51.331   4.3076 -10.02652 6.860944 
1 1 1   12    1    2 o  103.924   1.7002  108.039   3.5317  113.280   5.0463  103.007   4.9445  106.395   2.3715  101.453   2.4368 4.941002 3.400315 
1 1 1   12    1    3 o   51.798   3.0097   27.023   3.0997   30.113   4.3568   23.855   4.4109   54.820   3.9737   48.777   4.5215 6.042622 6.019473 
1 1 1   12    1    4 o  103.561   1.7146  107.330   3.5512  107.754   5.0251  106.907   5.0192  103.765   2.4214  103.356   2.4281 0.4087982 3.429112 
1 1 1   12    1    5 o   87.035   2.1415   75.848   3.6546   75.875   4.7247   75.808   5.7663   87.064   2.7133   87.005   3.3138 0.5896759E-01 4.282921 
1 1 1   12    1    6 o  144.935   1.5849  210.174   4.5939  207.945   6.4486  212.471   6.5460  144.155   2.2367  145.715   2.2462 -1.559952 3.169873 
1 1 1   12    1    7 o  175.637   1.6557  308.715   5.8158  307.999   8.2379  309.426   8.2117  175.434   2.3479  175.840   2.3350 -0.4066162 3.311301 
1 1 1   12    1    8 o  164.075   1.6237  269.372   5.3280  266.743   7.4870  272.069   7.5837  163.264   2.2929  164.885   2.2997 -1.621567 3.247453 
1 1 1   12    1    9 o  129.161   1.7177  166.054   4.3826  172.606   6.8062  161.413   5.7282  131.318   2.5915  127.004   2.2551 4.314537 3.435338 
1 1 1   12    1   10 o   77.187   2.0623   59.540   3.1749   53.601   4.3949   66.021   4.5915   73.166   3.0034   81.207   2.8270 -8.041595 4.124609 
1 1 1   12    1   11 o  161.442   1.6145  260.800   5.2124  258.816   7.3035  262.859   7.4414  160.817   2.2707  162.067   2.2958 -1.249710 3.229071 
1 1 1   12    1   12 o   77.820   2.0218   60.679   3.1430   64.072   4.4451   57.287   4.4447   79.999   2.7782   75.640   2.9381 4.359734 4.043617 
1 1 1   12    1   13 o   99.740   2.1755  100.060   4.2934   96.436   6.5022  102.862   5.7168   98.120   3.3134  101.360   2.8201 -3.239861 4.351010 
1 1 1   12    1   14 o  154.594   1.5764  239.144   4.8738  235.783   6.8455  242.599   6.9406  153.493   2.2299  155.696   2.2289 -2.203033 3.152843 
1 1 1   12    1   15 o  199.139   1.7635  396.640   7.0204  387.164   9.7452  406.863   10.122  196.670   2.4776  201.608   2.5104 -4.938568 3.527083 
1 1 1   12    1   16 o  168.401   1.6249  283.786   5.4721  287.278   7.7996  280.401   7.6793  169.421   2.3018  167.381   2.2940 2.039658 3.249725 
1 1 1   12    1   17 o   99.782   1.7011   99.667   3.3941  100.187   4.7640   99.131   4.8370  100.047   2.3809   99.517   2.4302 0.5304871 3.402126 
1 1 1   12    1   18 o   65.615   2.2352   42.997   2.9228   38.137   4.0252   48.417   4.2509   61.701   3.2619   69.529   3.0570 -7.827435 4.470450 
1 1 1   12    1   19 o  120.195   1.5530  144.397   3.7307  138.992   5.1664  150.286   5.3930  117.848   2.1920  122.542   2.2005 -4.694046 3.105944 
1 1 1   12    1   20 o   42.503   3.3115   18.078   2.8004   15.649   3.8535   20.796   4.0767   39.479   4.8804   45.526   4.4773 -6.046959 6.623071 
1 1 1   12    1   21 o   93.999   1.6960   88.353   3.1860   93.348   4.5810   83.674   4.4339   96.570   2.3719   91.428   2.4248 5.142365 3.391948 
1 1 1   12    1   22 o  104.376   1.8668  108.453   3.8771  103.300   5.1811  115.011   5.8448  101.579   2.5503  107.173   2.7268 -5.594368 3.733558 
1 1 1   12    1   23 o  181.601   1.6685  330.067   6.0593  325.757   8.5014  334.518   8.6387  180.396   2.3563  182.806   2.3628 -2.409454 3.336923 
1 1 1   12    1   24 o  155.565   1.5755  242.025   4.8993  248.581   7.0713  235.971   6.7943  157.589   2.2436  153.542   2.2125 4.047089 3.151011 
1 1 1   12    1   25 o  176.221   1.6449  310.868   5.7971  309.535   8.1762  312.215   8.2206  175.841   2.3249  176.600   2.3275 -0.7592773 3.289700 
1 1 1   12    1   26 o   90.020   1.9535   82.956   3.4169   72.348   5.3053   90.475   4.4667   84.974   3.1217   95.065   2.3493 -10.09156 3.906956 
1 1 1   12    1   27 o  118.216   1.5492  139.519   3.6579  131.246   5.0309  148.798   5.3280  114.507   2.1968  121.925   2.1849 -7.417488 3.098346 
1 1 1   12    1   28 o  120.277   1.5439  144.709   3.7128  140.591   5.1759  149.074   5.3288  118.515   2.1836  122.038   2.1832 -3.523384 3.087846 
1 1 1   12    1   29 o  107.557   1.5836  115.820   3.4060  113.979   4.8282  117.644   4.8056  106.705   2.2624  108.409   2.2164 -1.704391 3.167146 
1 1 1   12    1   30 o   48.408   3.3088   25.284   2.9674   30.360   3.8222   17.583   4.7077   55.027   3.4730   41.788   5.6329 13.23921 6.617504 
1 1 1   12    1   31 o  185.790   1.6784  345.547   6.2352  341.957   8.7137  349.313   8.9260  184.804   2.3576  186.777   2.3895 -1.973694 3.356735 
1 1 1   12    1   32 o  135.933   1.5243  184.969   4.1440  186.507   5.8789  183.451   5.8424  136.495   2.1535  135.372   2.1579 1.123169 3.048643 
1 1 1   12    1   33 o   64.352   2.1723   41.501   2.7958   41.053   3.9441   41.952   3.9637   64.003   3.0812   64.701   3.0631 -0.6977997 4.344662 
1 1 1   12    1   34 o  124.833   1.5111  155.993   3.7726  154.187   5.3121  157.831   5.3587  124.104   2.1402  125.562   2.1339 -1.458153 3.022226 
1 1 1   12    1   35 o  109.789   1.5354  120.295   3.3659  113.729   4.6042  127.833   4.9330  106.582   2.1599  112.996   2.1828 -6.414673 3.070809 
1 1 1   12    1   36 f   97.702   1.6001   95.341   3.1229   89.954   4.2966  101.373   4.5467   94.783   2.2666  100.620   2.2593 -5.836845 3.200300 
1 1 1   12    1   37 o  115.077   1.5091  132.301   3.4696  125.221   4.7863  140.142   5.0369  111.839   2.1398  118.315   2.1286 -6.476288 3.018210 
1 1 1   12    1   38 o   90.494   1.6588   81.923   3.0005   78.620   4.1707   85.467   4.3200   88.605   2.3536   92.383   2.3381 -3.778152 3.317515 
1 1 1   12    1   39 f  108.931   1.5343  118.770   3.3419  122.199   4.7715  115.469   4.6820  110.475   2.1596  107.388   2.1800 3.086525 3.068547 
1 1 1   12    1   40 o   81.531   1.7619   66.550   2.8722   68.273   4.1162   64.914   4.0098   82.559   2.4929   80.503   2.4905 2.056374 3.523736 
1 1 1   12    1   41 o  109.139   1.5310  119.212   3.3408  121.479   4.7947  117.073   4.6575  110.147   2.1765  108.132   2.1536 2.014694 3.061909 
1 1 1   12    1   42 o   37.816   3.4212   14.431   2.5700   16.582   3.6734   12.369   3.5968   40.598   4.5242   35.034   5.1333 5.564049 6.842425 
1 1 1   12    1   43 o  104.415   1.5308  109.157   3.1961  112.121   4.5596  106.294   4.4814  105.808   2.1546  103.021   2.1750 2.787430 3.061532 
1 1 1   12    1   44 o  104.613   1.5326  109.551   3.2054  107.505   4.4604  111.737   4.6096  103.604   2.1526  105.622   2.1821 -2.017349 3.065205 
1 1 1   12    1   45 o   72.923   1.8365   53.342   2.6752   54.208   3.7110   52.406   3.8599   73.544   2.5230   72.302   2.6693 1.241791 3.672969 
1 1 1   12    1   46 o   24.599   4.7829   6.3473   2.4645   7.7513   3.4471   4.8792   3.5249   27.100   6.4454   22.099   7.0684 5.000475 9.565825 
1 1 1   12    1   47 f  114.387   1.4932  131.069   3.4160  131.126   4.8410  131.013   4.8211  114.411   2.1156  114.363   2.1078 0.4841614E-01 2.986416 
1 1 1   12    1   48 o  126.386   1.4700  159.921   3.7145  164.781   5.3301  155.331   5.1792  128.252   2.0780  124.520   2.0797 3.731964 2.939920 
1 1 1   12    1   49 o  170.469   1.5858  291.244   5.4064  293.363   7.6877  289.171   7.6046  171.082   2.2468  169.857   2.2385 1.225143 3.171610 
1 1 1   12    1   50 o   66.708   2.0193   44.677   2.6939   45.303   3.8197   44.058   3.8000   67.174   2.8431   66.242   2.8682 0.9316635 4.038580 
1 1 1   12    1   51 o   74.269   1.8635   55.363   2.7657   58.241   3.9279   52.534   3.8948   76.189   2.5778   72.349   2.6917 3.839645 3.726927 
1 1 1   12    1   52 o   33.831   3.8656   11.629   2.6150   11.345   3.6952   11.914   3.7012   33.411   5.5299   34.252   5.4029 -0.8409729 7.731166 
1 1 1   12    1   53 o   96.775   1.6194   93.958   3.1343   94.111   4.4210   93.803   4.4441   96.856   2.2822   96.694   2.2980 0.1612091 3.238770 
1 1 1   12    1   54 o   49.731   2.7247   25.063   2.6953   22.147   3.8203   27.952   3.8032   46.812   4.0805   52.650   3.6118 -5.838802 5.449368 
1 1 1   12    1   55 o   97.958   1.6291   96.078   3.1873   89.556   4.3983  103.290   4.6252   94.462   2.3281  101.455   2.2794 -6.992760 3.258189 
1 1 1   12    1   56 o   58.583   2.4048   34.614   2.8165   33.266   3.9556   36.000   4.0112   57.420   3.4444   59.746   3.3568 -2.326759 4.809643 
1 1 1   12    1   57 o   57.504   2.5077   33.507   2.8667   38.011   4.0787   29.111   4.0299   61.370   3.3230   53.639   3.7565 7.731525 5.015385 
1 1 1   12    1   58 o   25.951   5.1421   7.2905   2.8079   8.5687   3.8970   5.9105   4.0491   28.118   6.9586   23.784   7.5726 4.334045 10.28426 
1 1 1   12    1   59 o   53.127   2.8108   28.665   2.9794   26.093   4.1610   31.371   4.2680   50.654   4.1073   55.599   3.8382 -4.945950 5.621524 
1 1 1   12    1   60 o   19.190   5.2962   2.6577   2.9366   2.5428   4.1399   2.7740   4.1660   19.030   7.4678   19.350   7.5121 -0.3198624 10.59238 
1 1 1   12    1   61 o   70.596   2.2469   50.415   3.1721   49.754   4.4957   51.071   4.4763   70.128   3.2054   71.064   3.1495 -0.9361572 4.493726 
1 1 1   12    1   62 o   30.117   5.0559   9.9838   3.0039   9.9428   4.2365   10.025   4.2599   30.056   7.1433   30.178   7.1570 -0.1222439 10.11184 
1 1 1   12    1   63 o   60.211   2.6414   36.921   3.1807   37.364   4.4945   36.476   4.5018   60.581   3.7095   59.842   3.7614 0.7390938 5.282860 
1 1 1   12    1   64 o   16.879   4.9892  -0.1539   3.0432  -3.6838   4.3134   3.3446   4.2942   13.642   6.3811   20.116   7.6713 -6.473498 9.978342 
1 1 1   12    1   65 o   27.865   5.3038   8.6516   3.0327   9.6389   4.3270   7.6984   4.2518   29.399   7.3670   26.331   7.6320 3.068478 10.60758 
1 1 1   12    1   66 o   23.928   5.0681   5.6538   2.9953   1.0356   4.1998   10.435   4.2732   17.234   7.2263   30.622   7.1080 -13.38810 10.13622 
1 1 1   12    1   67 o   47.590   3.1948   23.361   3.0198   26.693   4.3011   20.122   4.2409   51.033   4.2140   44.148   4.8031 6.885281 6.389626 
1 1 1   12    1   68 o   23.740   5.2515   5.6612   3.0224   2.0749   4.2212   9.4337   4.3294   18.428   7.4303   29.052   7.4231 -10.62395 10.50294 
1 1 1   12    1   69 o   30.557   5.1083   10.438   3.0765   10.412   4.3342   10.464   4.3676   30.526   7.2062   30.588   7.2422 -0.6262016E-01 10.21659 
1 1 1   12    1   70 o   33.951   4.7910   12.781   3.1383   11.580   4.4480   13.971   4.4284   32.174   7.1026   35.729   6.4317 -3.554054 9.581981 
1 1 1   12    1   71 o   16.101   5.0210  -2.2795   3.4122   2.2787   4.8392  -6.7866   4.8120   19.369   7.8998   12.834   6.1995 6.535955 10.04199 
1 1 1   12    1   72 o   25.693   6.2595   7.0235   3.9938   9.3289   5.6566   4.7319   5.6396   28.512   8.9325   22.873   8.7713 5.638340 12.51901 
1 1 1   12    1   73 o   59.806   4.3629   38.042   5.2032   42.227   7.5480   34.253   7.1826   63.041   5.9866   56.571   6.3483 6.470467 8.725827 
1 1 1   12    1   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1   75 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1   77 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    1   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2    0 o   72.196   3.0741   52.710   4.3934   52.183   5.9839   53.326   6.4711   71.831   4.1951   72.562   4.4946 0.000000 0.000000 
1 1 1   12    2    1 o   78.328   2.2318   61.856   3.4407   58.912   5.2930   64.010   4.5279   76.693   3.4508   79.963   2.8312 -3.270584 4.463617 
1 1 1   12    2    2 o  110.475   1.6498  122.141   3.6449  122.545   5.1300  121.730   5.1796  110.660   2.3179  110.290   2.3482 0.3697205 3.299501 
1 1 1   12    2    3 o   67.451   2.4279   45.937   3.2429   42.395   4.8239   48.858   4.3804   65.051   3.7078   69.852   3.1355 -4.801056 4.855847 
1 1 1   12    2    4 o  151.409   1.5691  229.403   4.7514  229.981   6.7048  228.821   6.7343  151.600   2.2113  151.217   2.2267 0.3835754 3.138185 
1 1 1   12    2    5 o  129.366   1.5802  166.741   4.0794  154.226   5.5663  181.262   5.9959  124.145   2.2419  134.587   2.2275 -10.44286 3.160346 
1 1 1   12    2    6 o  208.331   1.8007  434.206   7.5005  442.614   10.768  426.282   10.454  210.288   2.5603  206.374   2.5327 3.914063 3.601363 
1 1 1   12    2    7 o  181.195   1.8059  329.063   6.4833  325.322   9.8377  331.935   8.6200  180.272   2.7286  182.119   2.3666 -1.846725 3.611895 
1 1 1   12    2    8 o   45.097   3.3021   20.433   2.9735   19.353   4.2416   21.476   4.1695   43.918   4.8290   46.275   4.5052 -2.356228 6.604233 
1 1 1   12    2    9 o  110.758   1.7213  122.704   3.7961  121.976   5.1258  123.587   5.6495  110.399   2.3215  111.117   2.5421 -0.7178192 3.442611 
1 1 1   12    2   10 o  233.916   1.9446  547.746   9.0972  544.243   12.787  551.337   12.945  233.160   2.7421  234.673   2.7582 -1.513199 3.889274 
1 1 1   12    2   11 o   93.028   2.0587   88.456   3.6964   79.154   5.8931   94.490   4.7461   88.894   3.3147   97.162   2.4424 -8.267715 4.117300 
1 1 1   12    2   12 f  288.988   2.3112  836.400   13.356  829.641   18.715  843.416   19.068  287.800   3.2513  290.175   3.2856 -2.374390 4.622385 
1 1 1   12    2   13 o  101.350   2.0324  102.951   4.1157   99.086   5.8702  106.688   5.7721   99.474   2.9506  103.226   2.7959 -3.752319 4.064850 
1 1 1   12    2   14 o  161.118   1.5944  259.636   5.1355  254.539   7.1340  265.119   7.3987  159.479   2.2366  162.758   2.2729 -3.278336 3.188840 
1 1 1   12    2   15 o  191.983   1.7107  368.876   6.5679  372.884   9.3577  364.986   9.2207  193.010   2.4241  190.956   2.4144 2.054230 3.421337 
1 1 1   12    2   16 o  201.476   1.7590  406.284   7.0873  409.978   10.108  402.712   9.9404  202.376   2.4972  200.576   2.4780 1.799774 3.518017 
1 1 1   12    2   17 o  153.494   1.5604  235.792   4.7902  235.351   6.7626  236.236   6.7860  153.350   2.2050  153.638   2.2085 -0.2877045 3.120756 
1 1 1   12    2   18 o   93.056   1.7088   86.692   3.1797   88.715   4.4949   84.665   4.4986   94.144   2.3872   91.968   2.4457 2.176315 3.417669 
1 1 1   12    2   19 o  138.064   1.6936  191.032   4.5987  192.089   5.9912  189.517   7.1745  138.542   2.1623  137.587   2.6073 0.9550781 3.387203 
1 1 1   12    2   20 o  245.226   2.0144  602.164   9.8793  599.617   13.883  604.778   14.061  244.702   2.8368  245.750   2.8609 -1.047958 4.028884 
1 1 1   12    2   21 o  140.931   1.6299  199.225   4.5722  194.120   6.7578  203.534   6.2091  139.255   2.4264  142.606   2.1770 -3.351089 3.259880 
1 1 1   12    2   22 f  124.571   1.5335  154.953   3.8154  148.417   5.2339  162.365   5.5738  121.775   2.1490  127.367   2.1881 -5.591675 3.066915 
1 1 1   12    2   23 o   75.358   1.9211   56.756   2.8880   51.276   3.9960   62.748   4.1786   71.554   2.7923   79.161   2.6393 -7.606621 3.842227 
1 1 1   12    2   24 o   45.188   3.1028   20.705   2.7584   16.389   3.8920   25.062   3.9101   40.390   4.8180   49.986   3.9112 -9.595722 6.205678 
1 1 1   12    2   25 o  209.963   1.8014  441.419   7.5647  442.961   10.722  439.891   10.674  210.328   2.5489  209.598   2.5463 0.7299500 3.602880 
1 1 1   12    2   26 f   61.007   2.4789   37.880   2.9486   34.485   4.6022   40.244   3.8402   58.633   3.9246   63.380   3.0295 -4.746956 4.957870 
1 1 1   12    2   27 o  187.846   1.6779  353.049   6.3012  346.160   8.7650  360.418   9.0651  185.952   2.3568  189.740   2.3888 -3.788193 3.355734 
1 1 1   12    2   28 o   60.911   2.6804   38.089   3.1793   28.964   4.5934   46.480   4.4050   53.719   4.2754   68.104   3.2340 -14.38507 5.360782 
1 1 1   12    2   29 o   99.718   1.5995   99.498   3.1891   96.372   4.4588  102.772   4.5632   98.115   2.2722  101.321   2.2518 -3.206581 3.199032 
1 1 1   12    2   30 o   60.726   2.2232   36.953   2.6947   33.871   3.7674   40.181   3.8559   58.130   3.2405   63.322   3.0447 -5.192261 4.446487 
1 1 1   12    2   31 o   88.815   1.7035   78.931   3.0246   75.888   4.2204   82.144   4.3368   87.055   2.4240   90.574   2.3941 -3.518860 3.406947 
1 1 1   12    2   32 o  103.806   1.5672  107.833   3.2530  109.988   4.6622  105.789   4.5410  104.816   2.2240  102.796   2.2087 2.019516 3.134445 
1 1 1   12    2   33 o   31.864   4.2931   10.574   2.6363   10.363   3.7104   10.789   3.7466   31.534   6.1009   32.194   6.0416 -0.6605644 8.586142 
1 1 1   12    2   34 o  111.173   1.5402  123.663   3.4236  120.337   4.7735  127.187   4.9130  109.634   2.1770  112.711   2.1794 -3.077011 3.080487 
1 1 1   12    2   35 o  113.801   1.5198  129.634   3.4578  128.872   4.8190  130.443   4.9642  113.458   2.1237  114.144   2.1746 -0.6862259 3.039534 
1 1 1   12    2   36 o   69.445   1.9961   48.321   2.7721   48.352   3.8924   48.289   3.9488   69.468   2.8015   69.421   2.8441 0.4791260E-01 3.992205 
1 1 1   12    2   37 o  135.265   1.5059  183.174   4.0738  183.964   5.7677  182.388   5.7547  135.556   2.1274  134.974   2.1318 0.5822449 3.011723 
1 1 1   12    2   38 o   52.393   2.5168   27.583   2.6332   28.781   3.6821   26.330   3.7671   53.564   3.4371   51.221   3.6773 2.342453 5.033523 
1 1 1   12    2   39 f   37.581   3.3957   14.210   2.5463   12.951   3.5612   15.527   3.6422   35.870   4.9640   39.292   4.6348 -3.421818 6.791400 
1 1 1   12    2   40 o   83.376   1.7050   69.626   2.8430   69.458   4.0406   69.790   4.0009   83.276   2.4260   83.476   2.3965 -0.2006454 3.410075 
1 1 1   12    2   41 o   45.713   2.9161   21.141   2.6418   17.972   3.7517   24.257   3.7206   42.275   4.4372   49.151   3.7849 -6.876011 5.832128 
1 1 1   12    2   42 o   76.289   1.8468   58.302   2.8171   56.639   3.9452   60.032   4.0240   75.178   2.6239   77.399   2.5995 -2.220512 3.693534 
1 1 1   12    2   43 o   85.957   1.6947   74.020   2.9133   73.338   4.1000   74.715   4.1405   85.557   2.3960   86.356   2.3973 -0.7997055 3.389424 
1 1 1   12    2   44 o   87.088   1.6864   75.986   2.9365   78.337   4.1741   73.681   4.1319   88.424   2.3603   85.753   2.4092 2.671524 3.372712 
1 1 1   12    2   45 o   76.801   1.8313   59.130   2.8120   59.265   3.9291   58.988   4.0263   76.894   2.5549   76.709   2.6244 0.1844559 3.662657 
1 1 1   12    2   46 o   44.881   2.9029   20.308   2.5958   18.186   3.6549   22.467   3.6873   42.498   4.3001   47.264   3.9008 -4.766453 5.805756 
1 1 1   12    2   47 o  148.480   1.5302  220.610   4.5400  214.955   6.2612  226.880   6.5927  146.480   2.1372  150.481   2.1905 -4.001190 3.060406 
1 1 1   12    2   48 o   23.920   4.6316   5.6457   2.5611   9.8312   3.6453   1.5658   3.5991   30.574   6.1776   17.265   6.9025 13.30973 9.263245 
1 1 1   12    2   49 o   55.940   2.3646   31.485   2.6432   32.838   3.7235   30.110   3.7527   57.161   3.2570   54.720   3.4289 2.440285 4.729264 
1 1 1   12    2   50 f   28.487   4.4944   8.5371   2.6037   12.033   3.7044   5.1240   3.6604   34.441   5.3780   22.534   7.2025 11.90702 8.988811 
1 1 1   12    2   51 o   20.078   5.0577   3.5553   2.5776   4.3150   3.6284   2.7814   3.6622   21.200   7.1813   18.956   7.1239 2.244534 10.11541 
1 1 1   12    2   52 o   72.332   1.9618   52.512   2.8351   49.288   3.9573   55.911   4.0638   70.046   2.8248   74.617   2.7231 -4.570221 3.923604 
1 1 1   12    2   53 o   37.946   3.5405   14.751   2.6457   11.774   3.7251   17.782   3.7584   33.990   5.4796   41.901   4.4848 -7.910957 7.080918 
1 1 1   12    2   54 o   54.180   2.4807   29.589   2.6878   29.055   3.7966   30.125   3.8056   53.687   3.5359   54.673   3.4803 -0.9859314 4.961369 
1 1 1   12    2   55 o   39.885   3.3921   16.163   2.7040   16.986   3.8535   15.365   3.7951   40.896   4.7113   38.873   4.8814 2.023102 6.784178 
1 1 1   12    2   56 o  119.552   1.5646  143.484   3.7402  143.740   5.2399  143.219   5.3404  119.665   2.1894  119.439   2.2356 0.2265167 3.129122 
1 1 1   12    2   57 o   56.626   2.5408   32.421   2.8774   32.166   4.0399   32.683   4.0991   56.403   3.5813   56.850   3.6052 -0.4467964 5.081658 
1 1 1   12    2   58 o   31.968   4.5876   10.918   2.8771   13.350   4.0711   8.4911   4.0665   35.998   5.6546   27.937   7.2256 8.061096 9.175192 
1 1 1   12    2   59 o   19.822   5.2303   3.0897   2.8847   4.9598   4.0183   1.1010   4.1438   22.226   7.5573   17.417   7.2325 4.808908 10.46051 
1 1 1   12    2   60 f   18.295   5.1957   1.5567   3.0202   3.7416   4.2078  -0.7650   4.3375   20.647   7.6605   15.944   7.0211 4.702626 10.39132 
1 1 1   12    2   61 o   56.367   2.8375   32.432   3.1897   35.022   4.4956   29.806   4.5265   58.684   3.8304   54.050   4.1874 4.633968 5.675027 
1 1 1   12    2   62 o   21.409   5.5021   3.7469   3.2934   0.2042   4.7841   6.9384   4.5407   17.512   7.5397   25.307   8.0152 -7.794628 11.00416 
1 1 1   12    2   63 o   21.798   5.3157   4.2309   3.0602   0.8356   4.3304   7.6179   4.3251   17.327   7.3047   26.270   7.7244 -8.942646 10.63135 
1 1 1   12    2   64 o   78.125   2.1532   61.850   3.3600   64.646   4.7171   58.972   4.7873   79.948   2.9501   76.302   3.1371 3.645340 4.306314 
1 1 1   12    2   65 o   68.712   2.3645   47.969   3.2439   44.322   4.5401   51.773   4.6365   66.013   3.4388   71.412   3.2463 -5.398270 4.729021 
1 1 1   12    2   66 o   81.424   2.0449   67.192   3.3257   70.718   4.6847   63.609   4.7221   83.611   2.8015   79.238   2.9797 4.373627 4.089820 
1 1 1   12    2   67 o   63.828   2.4633   41.423   3.1435   42.850   4.4642   40.020   4.4272   64.932   3.4376   62.724   3.5291 2.208378 4.926614 
1 1 1   12    2   68 o   62.716   2.4685   40.113   3.0896   42.622   4.3378   37.530   4.4017   64.754   3.3494   60.678   3.6271 4.075703 4.937041 
1 1 1   12    2   69 o   17.937   5.1768   1.3687   3.0532   3.5086   4.2574  -0.8972   4.3809   20.140   7.6507   15.733   6.9761 4.407432 10.35369 
1 1 1   12    2   70 o   40.932   4.5063   18.405   3.5137   14.598   5.0624   21.943   4.8809   36.113   7.2646   45.751   5.3342 -9.638622 9.012650 
1 1 1   12    2   71 o   30.222   5.6898   10.433   3.5129   11.468   4.9926   9.4177   4.9439   31.731   7.8905   28.713   8.1999 3.018061 11.37969 
1 1 1   12    2   72 f   48.384   4.3918   25.122   4.1997   23.160   6.2650   26.723   5.6596   46.387   6.7530   50.381   5.6168 -3.993912 8.783539 
1 1 1   12    2   73 o   61.909   5.3556   42.211   6.6105   41.239   9.6486   43.070   9.0750   60.981   7.9111   62.837   7.2210 -1.856037 10.71119 
1 1 1   12    2   74 o   30.433   8.4868   10.225   7.6685   8.0200   10.862   12.417   10.828   28.814   11.807   32.053   12.194 -3.238571 16.97360 
1 1 1   12    2   75 f  139.063   5.4295  182.935   13.888  136.596   16.222  310.093   26.872  111.630   7.2660  166.496   8.0699 -54.86610 10.85899 
1 1 1   12    2   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2   77 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    2   79 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3    0 o  188.292   2.4156  354.949   9.0862  369.732   13.026  340.941   12.680  192.114   3.3927  184.471   3.4396 0.000000 0.000000 
1 1 1   12    3    1 o   72.912   2.4320   53.547   3.4601   51.879   5.4912   54.646   4.4561   71.951   3.8159   73.874   3.0160 -1.922523 4.863916 
1 1 1   12    3    2 o  236.878   1.9696  561.604   9.3294  568.641   13.354  554.893   13.039  238.325   2.8015  235.430   2.7693 2.895554 3.939238 
1 1 1   12    3    3 o  133.087   1.5750  177.185   4.1915  172.744   5.8668  181.814   5.9903  131.384   2.2327  134.790   2.2221 -3.405579 3.150039 
1 1 1   12    3    4 o   90.668   1.8141   82.302   3.2889   83.251   4.6203   81.327   4.6827   91.199   2.5331   90.137   2.5976 1.061897 3.628219 
1 1 1   12    3    5 o  144.421   1.5759  208.727   4.5518  208.935   6.4598  208.521   6.4148  144.492   2.2354  144.350   2.2220 0.1424103 3.151832 
1 1 1   12    3    6 o  172.033   1.8609  295.995   6.3995  309.191   9.1972  283.610   8.9102  175.748   2.6166  168.318   2.6468 7.429352 3.721856 
1 1 1   12    3    7 o  221.814   1.8778  492.323   8.3275  500.575   11.968  484.578   11.594  223.614   2.6761  220.015   2.6349 3.598404 3.755574 
1 1 1   12    3    8 o  229.109   1.9210  525.493   8.8023  527.667   12.490  523.349   12.407  229.579   2.7202  228.639   2.7133 0.9405823 3.842022 
1 1 1   12    3    9 o  134.611   1.5623  181.343   4.2038  181.448   5.8532  181.231   6.0414  134.653   2.1734  134.569   2.2447 0.8407593E-01 3.124511 
1 1 1   12    3   10 o  103.982   1.6507  108.162   3.4320  110.965   4.9183  105.501   4.7913  105.295   2.3355  102.670   2.3333 2.625114 3.301346 
1 1 1   12    3   11 o   68.290   2.1673   46.759   2.9566   44.738   4.2165   48.715   4.1470   66.833   3.1545   69.747   2.9729 -2.913315 4.334627 
1 1 1   12    3   12 o   55.437   2.6111   30.789   2.8939   31.184   4.1596   30.419   4.0288   55.780   3.7286   55.094   3.6563 0.6862679 5.222136 
1 1 1   12    3   13 o  125.683   1.5285  157.924   3.8401  162.805   5.5464  153.430   5.3218  127.546   2.1743  123.820   2.1490 3.725883 3.057091 
1 1 1   12    3   14 o  120.075   1.5542  144.188   3.7306  140.924   5.1792  147.706   5.3780  118.665   2.1823  121.486   2.2134 -2.820541 3.108326 
1 1 1   12    3   15 o  123.572   1.5327  152.842   3.7870  151.599   5.4013  154.044   5.3111  123.076   2.1943  124.067   2.1404 -0.9909134 3.065324 
1 1 1   12    3   16 o   93.575   1.7385   87.648   3.2535   88.051   4.6184   87.251   4.5840   93.788   2.4622   93.361   2.4550 0.4269562 3.476929 
1 1 1   12    3   17 o   75.530   1.9328   57.136   2.9184   57.752   4.0813   56.491   4.1748   75.949   2.6869   75.112   2.7791 0.8368759 3.865544 
1 1 1   12    3   18 o   51.064   2.7492   26.382   2.7680   31.504   3.9185   21.280   3.9107   56.070   3.4943   46.059   4.2454 10.01081 5.498461 
1 1 1   12    3   19 o  181.030   1.6559  328.031   5.9950  327.780   8.4406  328.288   8.5164  180.961   2.3322  181.100   2.3513 -0.1386414 3.311748 
1 1 1   12    3   20 o  159.213   1.5744  253.614   5.0122  249.138   6.9957  258.334   7.1846  157.771   2.2170  160.655   2.2360 -2.884171 3.148831 
1 1 1   12    3   21 o   50.359   2.7927   25.360   2.8041   22.692   3.8623   28.334   4.0776   47.562   4.0603   53.156   3.8355 -5.594650 5.585443 
1 1 1   12    3   22 o   53.385   2.5881   28.577   2.7631   28.775   3.8901   28.375   3.9254   53.573   3.6306   53.197   3.6895 0.3763161 5.176295 
1 1 1   12    3   23 o   89.840   1.6908   80.798   3.0375   78.767   4.2754   82.868   4.3164   88.699   2.4101   90.980   2.3721 -2.281441 3.381633 
1 1 1   12    3   24 o   41.852   3.1770   17.588   2.6586   17.106   3.7508   18.074   3.7689   41.273   4.5439   42.430   4.4414 -1.156414 6.353936 
1 1 1   12    3   25 o  101.355   1.5935  102.880   3.2286  100.510   4.6003  105.180   4.5323  100.202   2.2955  102.508   2.2107 -2.305542 3.186956 
1 1 1   12    3   26 o  143.448   1.5286  205.966   4.3854  206.688   6.1948  205.241   6.2090  143.700   2.1555  143.195   2.1680 0.5049133 3.057184 
1 1 1   12    3   27 o   70.318   2.0373   49.558   2.8586   45.312   4.0114   53.939   4.0747   67.252   2.9824   73.385   2.7763 -6.132736 4.074587 
1 1 1   12    3   28 o   29.180   4.6465   8.9396   2.6546   10.379   3.7799   7.5392   3.7289   31.549   6.2118   26.811   6.9118 4.738018 9.292964 
1 1 1   12    3   29 o   60.913   2.2697   37.189   2.7650   36.985   3.8862   37.399   3.9348   60.744   3.1989   61.083   3.2209 -0.3386230 4.539497 
1 1 1   12    3   30 o   58.283   2.3586   34.198   2.7230   28.488   3.8166   40.119   3.8860   53.295   3.5806   63.271   3.0709 -9.975349 4.717147 
1 1 1   12    3   31 o  213.020   1.8161  454.413   7.7368  458.741   11.021  450.208   10.863  214.019   2.5749  212.021   2.5618 1.998184 3.632205 
1 1 1   12    3   32 o  111.327   1.6923  124.849   3.7267  118.580   5.6244  129.755   4.9757  108.808   2.5846  113.845   2.1853 -5.037468 3.384611 
1 1 1   12    3   33 o   51.956   2.5658   27.076   2.6658   27.419   3.8135   26.748   3.7278   52.277   3.6474   51.635   3.6098 0.6425285 5.131697 
1 1 1   12    3   34 o   98.394   1.6023   96.916   3.1528   95.036   4.4222   98.860   4.4962   97.424   2.2696   99.365   2.2625 -1.941460 3.204655 
1 1 1   12    3   35 o  150.053   1.5345  225.357   4.6046  229.852   6.5763  221.035   6.4492  151.520   2.1701  148.586   2.1702 2.934784 3.069059 
1 1 1   12    3   36 o   67.620   2.0565   45.808   2.7805   45.251   3.8804   46.397   3.9861   67.198   2.8873   68.041   2.9292 -0.8430481 4.112971 
1 1 1   12    3   37 o   39.277   3.3895   15.534   2.6589   15.807   3.6838   15.237   3.8416   39.645   4.6459   38.909   4.9366 0.7361526 6.778955 
1 1 1   12    3   38 f   59.957   2.2980   36.045   2.7551   35.084   3.8731   37.029   3.9198   59.147   3.2741   60.766   3.2253 -1.619286 4.595932 
1 1 1   12    3   39 o  131.071   1.5234  172.007   3.9934  173.026   5.6602  170.997   5.6348  131.458   2.1529  130.685   2.1559 0.7731628 3.046756 
1 1 1   12    3   40 o  157.285   1.6896  248.300   5.2793  243.109   7.8930  252.503   7.1016  155.778   2.5334  158.791   2.2361 -3.013214 3.379117 
1 1 1   12    3   41 o   53.948   2.8709   30.028   3.0026   25.379   4.6337   33.393   3.9423   50.213   4.6141   57.683   3.4172 -7.470463 5.741700 
1 1 1   12    3   42 o  191.839   1.7209  368.661   6.6018  373.192   9.4310  364.307   9.2446  192.993   2.4433  190.685   2.4241 2.308441 3.441795 
1 1 1   12    3   43 o   60.526   2.6223   34.895   3.0908   47.022   5.0964   27.839   3.8872   68.411   3.7248   52.641   3.6922 15.77005 5.244675 
1 1 1   12    3   44 o   79.896   1.8108   63.995   2.8929   64.976   4.0742   62.997   4.1085   80.516   2.5300   79.276   2.5913 1.239731 3.621565 
1 1 1   12    3   45 o   20.172   4.9798   3.4996   2.5734   5.3360   3.5853   1.5483   3.6958   22.903   7.0988   17.442   6.9857 5.460989 9.959556 
1 1 1   12    3   46 o   83.365   1.7773   69.581   2.9613   67.166   4.0978   72.220   4.2841   81.854   2.5031   84.876   2.5238 -3.021713 3.554573 
1 1 1   12    3   47 o   50.042   2.6717   25.163   2.6723   24.260   3.7013   26.146   3.8622   49.106   3.7686   50.978   3.7881 -1.871468 5.343459 
1 1 1   12    3   48 o   61.061   2.2737   37.480   2.7753   38.164   3.8868   36.770   3.9641   61.634   3.1531   60.487   3.2768 1.147190 4.547459 
1 1 1   12    3   49 o   85.230   1.7691   72.848   3.0142   72.238   4.1923   73.501   4.3368   84.864   2.4700   85.596   2.5333 -0.7319107 3.538131 
1 1 1   12    3   50 o   20.465   4.9750   3.3116   2.6988   6.4921   3.8363   0.1958   3.7972   24.896   7.2604   16.033   6.8037 8.862804 9.950043 
1 1 1   12    3   51 o   69.711   2.0643   48.675   2.8691   43.513   3.9507   54.437   4.1734   65.802   3.0020   73.620   2.8345 -7.817436 4.128682 
1 1 1   12    3   52 o   20.769   5.1619   3.5330   2.9723   6.4966   3.8354  -0.9232   4.7031   24.829   7.2654   16.708   7.3346 8.121443 10.32384 
1 1 1   12    3   53 o   16.601   4.8555   0.5053   2.7177  -1.3575   3.8390   2.3768   3.8479   14.586   6.4932   18.616   7.2210 -4.029774 9.711040 
1 1 1   12    3   54 o   53.377   2.6331   28.841   2.8028   30.556   3.9040   27.016   4.0263   55.043   3.5463   51.711   3.8931 3.331264 5.266163 
1 1 1   12    3   55 o   49.547   2.8810   24.895   2.8498   23.333   4.0450   26.435   4.0157   47.980   4.2153   51.114   3.9282 -3.134235 5.761903 
1 1 1   12    3   56 o   32.764   4.4726   11.462   2.8461   14.363   4.0158   8.5334   4.0342   37.448   5.3618   28.079   7.1601 9.369020 8.945164 
1 1 1   12    3   57 o   19.961   5.3324   3.1910   2.9193   2.6326   4.0821   3.7756   4.1766   19.151   7.4358   20.771   7.6451 -1.620081 10.66480 
1 1 1   12    3   58 o   44.475   3.4398   20.306   3.0475   22.309   4.3043   18.292   4.3153   46.734   4.6051   42.215   5.1111 4.519100 6.879683 
1 1 1   12    3   59 o   46.532   3.3908   22.181   3.1530   20.953   4.4010   23.475   4.5193   45.192   4.8691   47.872   4.7202 -2.679211 6.781518 
1 1 1   12    3   60 o   40.830   3.9454   17.278   3.2180   18.039   4.5241   16.499   4.5784   41.781   5.4140   39.878   5.7405 1.903172 7.890793 
1 1 1   12    3   61 o   39.883   4.2157   16.580   3.3617   16.247   4.6834   16.934   4.8281   39.478   5.9316   40.287   5.9921 -0.8092041 8.431451 
1 1 1   12    3   62 o   40.414   4.1155   17.066   3.3249   17.467   4.6741   16.655   4.7307   40.927   5.7103   39.902   5.9279 1.025368 8.230915 
1 1 1   12    3   63 o   39.762   4.0778   16.490   3.2362   15.163   4.5312   17.872   4.6235   38.076   5.9503   41.448   5.5775 -3.372009 8.155660 
1 1 1   12    3   64 o   57.844   2.8522   34.203   3.2987   33.055   4.6246   35.393   4.7067   56.845   4.0677   58.844   3.9993 -1.998478 5.704416 
1 1 1   12    3   65 o   33.463   4.7979   12.231   3.1542   10.023   4.4476   14.464   4.4740   29.886   7.4570   37.040   6.0394 -7.154356 9.595881 
1 1 1   12    3   66 o   35.522   4.5743   13.712   3.1295   13.813   4.4345   13.612   4.4172   35.660   6.4547   35.384   6.4834 0.2757072 9.148643 
1 1 1   12    3   67 o   47.933   3.2833   23.683   3.1437   25.130   4.4655   22.261   4.4265   49.423   4.5177   46.443   4.7655 2.979939 6.566553 
1 1 1   12    3   68 o   54.822   2.8283   30.786   3.0988   29.267   4.3571   32.341   4.4080   53.428   4.0775   56.216   3.9205 -2.788044 5.656569 
1 1 1   12    3   69 o   54.371   2.9882   30.437   3.2464   31.873   4.5880   28.997   4.5943   55.695   4.1189   53.048   4.3303 2.647007 5.976322 
1 1 1   12    3   70 o   66.214   2.7018   44.885   3.5765   43.664   4.9752   46.191   5.1451   65.287   3.8102   67.141   3.8316 -1.853424 5.403580 
1 1 1   12    3   71 o   33.563   5.3843   12.665   3.7261   18.064   5.3178   7.4577   5.2226   41.158   6.4602   25.968   8.6156 15.19016 10.76859 
1 1 1   12    3   72 o   38.751   5.7665   17.048   4.4536   24.009   6.5076   10.916   6.1080   47.079   6.9113   30.422   9.2328 16.65678 11.53299 
1 1 1   12    3   73 o   18.849   6.2095  -6.1283   5.9155 -12.0922   8.6239  -0.8288   8.1294   16.696   8.1202   21.003   9.3965 -4.307266 12.41895 
1 1 1   12    3   74 o   25.894   7.7494   4.0563   7.0508   8.0065   10.198   0.4394   9.7587   28.464   11.520   23.325   10.369 5.138699 15.49881 
1 1 1   12    3   75 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3   77 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    3   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4    0 o   99.430   2.4556   98.920   4.8460   95.565   6.4910  103.145   7.2838   97.544   3.3358  101.316   3.6046 0.000000 0.000000 
1 1 1   12    4    1 o   93.300   1.7526   87.026   3.2664   81.177   4.5399   93.302   4.7031   90.053   2.5207   96.548   2.4356 -6.494980 3.505177 
1 1 1   12    4    2 o  150.236   1.8456  225.820   5.5436  220.992   7.7178  230.965   7.9679  148.579   2.5972  151.893   2.6229 -3.314087 3.691191 
1 1 1   12    4    3 o  315.238   2.5023  995.697   15.776  999.943   22.407  991.524   22.216  315.903   3.5464  314.573   3.5312 1.330048 5.004661 
1 1 1   12    4    4 o  147.834   1.7401  218.634   5.1432  224.161   7.3834  213.424   7.1686  149.648   2.4669  146.020   2.4547 3.627487 3.480109 
1 1 1   12    4    5 o   71.277   2.1431   50.889   3.0541   52.326   4.3190   49.452   4.3194   72.285   2.9875   70.269   3.0734 2.015892 4.286145 
1 1 1   12    4    6 o   60.634   2.8484   36.667   3.4276   30.730   4.6784   43.548   5.0362   55.355   4.2259   65.913   3.8203 -10.55873 5.696708 
1 1 1   12    4    7 o  153.599   1.5721  235.903   4.8271  243.476   6.9555  228.866   6.7045  155.974   2.2297  151.223   2.2168 4.751297 3.144125 
1 1 1   12    4    8 o   99.595   1.6924   99.254   3.3703  102.414   4.8079   96.201   4.7258  101.154   2.3765   98.036   2.4103 3.117638 3.384863 
1 1 1   12    4    9 o   93.972   1.8646   88.383   3.4805   88.610   5.2397   88.204   4.6561   94.073   2.7849   93.870   2.4801 0.2034836 3.729123 
1 1 1   12    4   10 o  134.331   1.5438  180.585   4.1476  179.210   5.8466  181.977   5.8847  133.817   2.1845  134.846   2.1820 -1.029404 3.087623 
1 1 1   12    4   11 o  123.936   1.5403  153.717   3.8178  151.035   5.3823  156.431   5.4161  122.848   2.1906  125.024   2.1660 -2.176331 3.080684 
1 1 1   12    4   12 o   62.015   2.3697   38.531   2.9385   37.523   4.1436   39.551   4.1678   61.197   3.3854   62.832   3.3166 -1.634670 4.739311 
1 1 1   12    4   13 o  103.130   1.6172  106.447   3.3355  107.942   4.7316  104.969   4.7028  103.850   2.2781  102.409   2.2961 1.440666 3.234459 
1 1 1   12    4   14 o   82.686   1.8374   68.415   3.0378   70.542   4.3473   66.385   4.2466   83.941   2.5895   81.430   2.6075 2.511559 3.674869 
1 1 1   12    4   15 o   46.333   3.0484   21.604   2.8148   19.735   4.0122   23.415   3.9501   44.346   4.5237   48.320   4.0875 -3.973465 6.096816 
1 1 1   12    4   16 o   83.546   1.8198   69.810   3.0376   74.379   4.3654   65.522   4.2295   86.195   2.5323   80.897   2.6141 5.298164 3.639513 
1 1 1   12    4   17 o   53.878   2.6466   29.180   2.8381   25.792   4.0015   32.608   4.0260   50.715   3.9451   57.040   3.5291 -6.324726 5.293236 
1 1 1   12    4   18 o   23.308   4.7582   4.7526   2.7624  -0.1122   3.8650   9.8328   3.9497   15.975   6.8242   30.640   6.6326 -14.66520 9.516398 
1 1 1   12    4   19 o  173.060   1.6087  299.803   5.5680  300.433   7.8429  299.164   7.9060  173.244   2.2636  172.876   2.2866 0.3680267 3.217493 
1 1 1   12    4   20 o   89.767   1.8850   82.009   3.3114   88.442   4.3666   73.302   5.0800   93.993   2.3228   85.541   2.9693 8.451935 3.769916 
1 1 1   12    4   21 o   90.983   1.6915   82.860   3.0775   80.829   4.3233   84.946   4.3819   89.852   2.4058   92.114   2.3785 -2.261452 3.383055 
1 1 1   12    4   22 o   85.438   1.7430   73.085   2.9774   75.519   4.2291   70.692   4.1926   86.850   2.4347   84.026   2.4948 2.824234 3.485979 
1 1 1   12    4   23 o  211.363   1.8044  447.291   7.6274  444.872   10.717  449.773   10.858  210.785   2.5421  211.941   2.5616 -1.155777 3.608881 
1 1 1   12    4   24 o   84.340   1.8551   71.412   3.1148   69.133   4.5887   73.360   4.2418   83.083   2.7615   85.598   2.4777 -2.514816 3.710147 
1 1 1   12    4   25 o  106.025   1.5776  112.537   3.3450  111.625   4.7458  113.438   4.7156  105.597   2.2471  106.453   2.2149 -0.8557816 3.155165 
1 1 1   12    4   26 o  185.383   1.6684  344.074   6.1855  342.579   8.7011  345.601   8.7950  184.977   2.3519  185.789   2.3669 -0.8124695 3.336769 
1 1 1   12    4   27 f  146.823   1.5303  215.736   4.4928  218.991   6.4306  212.632   6.2797  147.904   2.1739  145.742   2.1544 2.161591 3.060599 
1 1 1   12    4   28 o  140.891   1.5222  198.531   4.2873  191.410   5.9620  206.157   6.1697  138.277   2.1558  143.506   2.1496 -5.228638 3.044423 
1 1 1   12    4   29 o   54.919   2.5063   30.245   2.7526   29.610   3.8756   30.892   3.9101   54.336   3.5664   55.502   3.5225 -1.166027 5.012664 
1 1 1   12    4   30 o  108.005   1.5657  116.710   3.3811  113.134   4.7154  120.495   4.8506  106.303   2.2179  109.707   2.2107 -3.404404 3.131498 
1 1 1   12    4   31 o  107.724   1.5721  116.186   3.3867  116.217   4.7531  116.154   4.8269  107.740   2.2058  107.709   2.2407 0.3121948E-01 3.144287 
1 1 1   12    4   32 o   73.320   1.9535   53.872   2.8617   50.814   4.0261   56.996   4.0684   71.213   2.8268   75.427   2.6969 -4.214539 3.906965 
1 1 1   12    4   33 o   24.391   5.0221   6.1110   2.6299   7.3957   3.7163   4.8221   3.7223   26.548   6.9269   22.234   7.2735 4.313347 10.04419 
1 1 1   12    4   34 o  122.588   1.5304  150.426   3.7517  152.389   5.3521  148.531   5.2605  123.374   2.1691  121.802   2.1595 1.571106 3.060734 
1 1 1   12    4   35 o  107.784   1.5767  116.285   3.3983  114.049   4.7552  118.618   4.8583  106.725   2.2278  108.842   2.2318 -2.116562 3.153394 
1 1 1   12    4   36 o   72.690   1.9614   52.915   2.8504   51.040   3.9798   54.890   4.0845   71.368   2.7882   74.013   2.7593 -2.644890 3.922784 
1 1 1   12    4   37 o   93.982   1.6615   88.454   3.1229   89.228   4.4292   87.688   4.4038   94.391   2.3462   93.573   2.3531 0.8186493 3.322919 
1 1 1   12    4   38 o  110.705   1.5858  122.675   3.5100  120.909   4.8922  124.549   5.0388  109.885   2.2261  111.525   2.2591 -1.639771 3.171560 
1 1 1   12    4   39 o   72.780   2.0566   53.418   2.9754   57.602   4.1034   48.780   4.3208   75.815   2.7062   69.745   3.0976 6.069992 4.113194 
1 1 1   12    4   40 o   75.527   1.9528   57.125   2.9475   55.854   4.0734   58.522   4.2705   74.648   2.7284   76.406   2.7946 -1.757561 3.905643 
1 1 1   12    4   41 o   78.434   1.8739   61.663   2.9394   61.979   4.1491   61.344   4.1649   78.636   2.6382   78.231   2.6619 0.4055786 3.747749 
1 1 1   12    4   42 o   42.481   3.1934   18.163   2.7097   19.470   3.8822   16.921   3.7840   43.977   4.4138   40.985   4.6163 2.991997 6.386869 
1 1 1   12    4   43 o  116.278   1.5615  135.440   3.6314  134.559   5.1259  136.327   5.1453  115.898   2.2114  116.657   2.2053 -0.7594376 3.123086 
1 1 1   12    4   44 f  108.546   1.5928  117.990   3.4565  122.727   4.9431  113.457   4.8352  110.678   2.2331  106.413   2.2719 4.265297 3.185613 
1 1 1   12    4   45 o   87.380   1.7493   76.499   3.0562   74.792   4.2620   78.307   4.3850   86.377   2.4671   88.383   2.4807 -2.005379 3.498613 
1 1 1   12    4   46 o   84.231   1.7989   71.150   3.0303   71.504   4.2712   70.790   4.3000   84.444   2.5290   84.018   2.5590 0.4254913 3.597838 
1 1 1   12    4   47 o   64.492   2.2000   41.793   2.8366   42.241   3.9696   41.325   4.0547   64.850   3.0606   64.134   3.1611 0.7160416 4.400012 
1 1 1   12    4   48 o   46.113   3.0296   21.545   2.7803   23.757   3.9063   19.274   3.9581   48.546   4.0233   43.680   4.5307 4.866016 6.059266 
1 1 1   12    4   49 o   42.858   3.2775   18.553   2.8082   17.890   3.9142   19.256   4.0311   42.067   4.6523   43.648   4.6177 -1.580471 6.554937 
1 1 1   12    4   50 o   16.238   4.8854   0.1330   2.7849   0.5573   3.8962  -0.3103   3.9820   16.596   6.9594   15.880   6.8583 0.7161322 9.770865 
1 1 1   12    4   51 o   35.048   4.0792   12.752   2.7816   14.262   3.9463   11.261   3.9215   37.440   5.2701   32.655   6.2278 4.785156 8.158427 
1 1 1   12    4   52 o   58.132   2.5264   34.034   2.9313   31.113   4.0772   37.159   4.2173   55.540   3.6705   60.724   3.4725 -5.184399 5.052854 
1 1 1   12    4   53 o   91.766   1.7997   84.566   3.3022   83.956   4.6104   85.209   4.7319   91.430   2.5213   92.102   2.5688 -0.6723022 3.599405 
1 1 1   12    4   54 o   77.176   2.0724   59.947   3.1983   58.561   4.5033   61.358   4.5432   76.272   2.9521   78.080   2.9093 -1.807549 4.144776 
1 1 1   12    4   55 o   33.954   4.6043   12.311   3.0111   11.710   4.2662   12.907   4.2505   33.062   6.6855   34.846   6.3327 -1.784008 9.208633 
1 1 1   12    4   56 o   67.224   2.3900   45.872   3.1950   50.915   4.4872   40.687   4.5504   71.033   3.1585   63.416   3.5877 7.616623 4.779955 
1 1 1   12    4   57 o   69.481   2.3667   48.821   3.2880   47.478   4.6390   50.177   4.6609   68.512   3.3855   70.450   3.3080 -1.938248 4.733325 
1 1 1   12    4   58 o   57.847   2.8460   34.041   3.2855   31.121   4.5891   37.112   4.7058   55.270   4.1515   60.423   3.8940 -5.152832 5.691971 
1 1 1   12    4   59 o   47.067   3.4655   22.711   3.2525   20.393   4.5008   25.246   4.7055   44.518   5.0550   49.617   4.7418 -5.098625 6.930960 
1 1 1   12    4   60 o   18.225   5.4053   1.0359   3.3342   1.7030   4.6914   0.3550   4.7394   18.845   7.7473   17.605   7.5398 1.239643 10.81062 
1 1 1   12    4   61 o   49.773   3.4442   25.572   3.4207   23.603   4.8330   27.547   4.8422   47.793   5.0561   51.752   4.6782 -3.958809 6.888402 
1 1 1   12    4   62 o   46.769   3.6337   22.626   3.3975   22.712   4.7410   22.536   4.8712   46.885   5.0559   46.654   5.2205 0.2310677 7.267489 
1 1 1   12    4   63 o   25.519   5.6902   7.0452   3.3483   9.2328   4.6610   4.7127   4.8130   28.699   7.8826   22.340   8.2084 6.359459 11.38039 
1 1 1   12    4   64 o   35.828   4.8340   13.995   3.3771   11.391   4.7319   16.699   4.8214   31.859   7.5351   39.798   6.0574 -7.938686 9.667976 
1 1 1   12    4   65 o   56.356   2.9780   32.595   3.3492   35.240   4.7587   29.999   4.7146   58.674   4.0552   54.038   4.3623 4.636517 5.956004 
1 1 1   12    4   66 o   22.840   5.6572   5.1895   3.2526   6.7728   4.5705   3.5648   4.6299   24.972   8.0549   20.708   7.9456 4.263918 11.31434 
1 1 1   12    4   67 f   39.661   4.0289   16.555   3.1801   18.195   4.4709   14.875   4.5244   41.765   5.3524   37.557   6.0234 4.208290 8.057893 
1 1 1   12    4   68 o   28.815   5.6187   9.3715   3.3813   7.4963   4.6795   11.420   4.8913   25.902   8.1264   31.728   7.7615 -5.826813 11.23737 
1 1 1   12    4   69 o   17.541   5.3772   0.0643   3.5283   1.4637   4.9242  -1.4122   5.0580   18.646   7.8217   16.436   7.3810 2.209841 10.75444 
1 1 1   12    4   70 o   53.037   3.6814   29.445   3.8822   32.745   5.4668   26.087   5.5141   56.185   4.8651   49.889   5.5264 6.296009 7.362709 
1 1 1   12    4   71 o   50.162   4.6916   26.931   4.6784   31.230   6.8541   23.182   6.4017   54.044   6.3412   46.280   6.9163 7.764256 9.383265 
1 1 1   12    4   72 o   28.573   7.4874   9.0022   5.7384   7.2362   8.1659   10.725   8.0657   26.933   10.505   30.213   10.672 -3.280062 14.97472 
1 1 1   12    4   73 o   32.263   7.9634   12.874   6.3738   10.855   9.2569   14.693   8.7892   30.410   11.346   34.115   11.177 -3.705362 15.92674 
1 1 1   12    4   74 o   22.741   7.2708  -3.3674   7.3047   5.0000   10.766 -10.5056   9.9437   26.726   11.402   18.756   9.0250 7.969503 14.54165 
1 1 1   12    4   75 o   24.080   7.7106   0.4500   8.2068  -5.1522   11.970   5.4196   11.274   21.959   10.353   26.200   11.429 -4.240559 15.42115 
1 1 1   12    4   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4   77 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    4   78 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5    0 o  243.556   2.8442  593.274   13.817  577.024   18.838  612.195   20.327  239.963   3.9275  247.149   4.1149 0.000000 0.000000 
1 1 1   12    5    1 o   74.544   2.2354   56.190   3.2878   59.508   4.3874   51.941   4.9653   77.089   2.8457   71.999   3.4481 5.090317 4.470735 
1 1 1   12    5    2 o  159.474   1.5939  254.533   5.0832  254.789   7.2397  254.283   7.1387  159.553   2.2687  159.396   2.2393 0.1565247 3.187746 
1 1 1   12    5    3 o   71.894   2.4344   51.900   3.4922   49.638   5.0409   53.987   4.8425   70.379   3.5813   73.409   3.2983 -3.029778 4.868715 
1 1 1   12    5    4 o  145.052   1.5590  210.588   4.5223  214.531   6.3974  206.650   6.3936  146.411   2.1847  143.694   2.2247 2.716797 3.118087 
1 1 1   12    5    5 o  113.498   1.5934  128.923   3.6169  130.318   5.1329  127.547   5.0974  114.109   2.2491  112.888   2.2577 1.220261 3.186803 
1 1 1   12    5    6 o  174.623   1.6360  305.001   5.7110  311.379   8.2360  299.095   7.9260  176.378   2.3348  172.867   2.2925 3.511169 3.272101 
1 1 1   12    5    7 o  165.226   1.6039  272.842   5.2962  283.565   7.6753  263.096   7.3175  168.320   2.2800  162.133   2.2566 6.187164 3.207896 
1 1 1   12    5    8 o  205.226   1.9167  421.613   7.7882  422.340   11.891  421.067   10.307  205.363   2.8950  205.089   2.5128 0.2735596 3.833430 
1 1 1   12    5    9 o  202.420   1.7621  410.027   7.1319  416.169   10.231  404.222   9.9471  203.893   2.5089  200.947   2.4751 2.945175 3.524268 
1 1 1   12    5   10 o   83.410   2.0147   69.559   3.3561   71.642   4.9046   67.725   4.6022   84.580   2.8994   82.239   2.7980 2.340584 4.029332 
1 1 1   12    5   11 o  117.153   1.5495  137.391   3.6299  139.939   5.1182  134.812   5.1489  118.247   2.1642  116.058   2.2182 2.188782 3.099069 
1 1 1   12    5   12 o   57.795   2.7823   33.488   3.2129   33.645   4.6533   33.346   4.4415   57.921   4.0170   57.669   3.8508 0.2517548 5.564602 
1 1 1   12    5   13 o  148.146   1.5214  219.646   4.5076  221.274   6.4036  218.048   6.3461  148.690   2.1533  147.602   2.1497 1.087616 3.042739 
1 1 1   12    5   14 f  133.428   1.6536  178.848   4.3659  182.831   5.8040  173.657   6.6260  135.156   2.1471  131.700   2.5155 3.455887 3.307283 
1 1 1   12    5   15 o  177.108   1.6231  313.949   5.7486  316.856   8.2012  311.141   8.0601  177.913   2.3048  176.303   2.2859 1.610367 3.246161 
1 1 1   12    5   16 f   69.207   2.1742   47.901   3.0059   46.289   4.1308   49.715   4.3824   67.973   3.0385   70.441   3.1107 -2.467842 4.348426 
1 1 1   12    5   17 o  102.593   1.6178  105.398   3.3183  103.664   4.7293  107.079   4.6570  101.760   2.3237  103.426   2.2514 -1.665909 3.235505 
1 1 1   12    5   18 o   35.020   3.8988   12.356   2.7244   12.617   3.7515   12.064   3.9629   35.421   5.2957   34.620   5.7235 0.8011055 7.797592 
1 1 1   12    5   19 o  101.933   1.7721  104.199   3.5961  102.220   5.3199  105.864   4.8798  101.034   2.6327  102.832   2.3727 -1.798424 3.544157 
1 1 1   12    5   20 o  197.903   1.7312  392.110   6.8520  394.249   9.7223  389.998   9.6584  198.439   2.4497  197.367   2.4468 1.072495 3.462361 
1 1 1   12    5   21 o   58.464   2.5812   34.264   3.0110   34.377   4.4161   34.166   4.1161   58.549   3.7713   58.380   3.5253 0.1691818 5.162376 
1 1 1   12    5   22 o  102.398   1.5882  104.958   3.2522  106.855   4.6164  103.089   4.5825  103.318   2.2341  101.479   2.2579 1.838295 3.176314 
1 1 1   12    5   23 o  107.891   1.5697  116.530   3.3870  117.549   4.7952  115.515   4.7848  108.362   2.2126  107.420   2.2271 0.9422150 3.139363 
1 1 1   12    5   24 o  140.176   1.5221  196.687   4.2670  198.597   6.0606  194.810   6.0088  140.851   2.1514  139.501   2.1537 1.349747 3.044150 
1 1 1   12    5   25 o   81.487   1.8983   66.810   3.0733   63.517   4.5496   69.573   4.1680   79.623   2.8570   83.351   2.5002 -3.727867 3.796508 
1 1 1   12    5   26 o   51.801   2.6107   26.914   2.7046   27.125   3.8514   26.709   3.7989   52.000   3.7033   51.601   3.6810 0.3996620 5.221486 
1 1 1   12    5   27 o   42.501   3.1396   18.135   2.6627   19.848   3.8216   16.519   3.7121   44.456   4.2981   40.545   4.5777 3.910973 6.279248 
1 1 1   12    5   28 o  108.609   1.5451  117.996   3.3549  122.125   4.8239  114.129   4.6690  110.447   2.1838  106.770   2.1865 3.676811 3.090250 
1 1 1   12    5   29 o  113.753   1.5437  129.516   3.5116  132.264   5.0119  126.866   4.9217  114.939   2.1802  112.568   2.1861 2.370590 3.087480 
1 1 1   12    5   30 o  167.372   1.5914  280.489   5.3270  280.683   7.5489  280.298   7.5182  167.430   2.2544  167.315   2.2467 0.1141052 3.182739 
1 1 1   12    5   31 o  130.927   1.6685  172.711   4.3183  164.080   6.5356  179.398   5.7529  127.990   2.5532  133.863   2.1488 -5.872787 3.337060 
1 1 1   12    5   32 o   71.596   2.0130   51.333   2.8785   55.149   4.1253   47.712   4.0183   74.191   2.7802   69.001   2.9118 5.190018 4.025927 
1 1 1   12    5   33 o   91.422   1.7017   83.715   3.1108   85.743   4.4031   81.694   4.3955   92.530   2.3793   90.315   2.4334 2.214310 3.403328 
1 1 1   12    5   34 o  206.958   1.7871  429.052   7.3971  429.321   10.428  428.780   10.495  207.025   2.5185  206.892   2.5362 0.1328430 3.574267 
1 1 1   12    5   35 o   55.296   2.7391   31.389   2.9448   27.209   4.5528   34.395   3.8613   52.029   4.3752   58.562   3.2968 -6.532875 5.478247 
1 1 1   12    5   36 o  197.604   1.7408  391.010   6.8788  396.768   9.8342  385.495   9.6253  199.027   2.4706  196.181   2.4532 2.845459 3.481628 
1 1 1   12    5   37 o   40.797   3.8563   17.099   3.0749   14.988   4.6980   18.681   4.0671   38.510   6.0997   43.085   4.7198 -4.574863 7.712561 
1 1 1   12    5   38 o   71.885   2.0195   51.923   2.8968   54.659   4.0398   49.028   4.1560   73.846   2.7353   69.924   2.9718 3.922028 4.038980 
1 1 1   12    5   39 o  161.078   2.0862  262.066   6.5420  268.744   8.4030  251.790   10.424  163.758   2.5657  158.398   3.2904 5.359573 4.172484 
1 1 1   12    5   40 o  115.613   1.7850  135.958   4.0642  151.035   5.5044  117.887   6.0262  122.792   2.2414  108.434   2.7787 14.35805 3.570031 
1 1 1   12    5   41 o   86.443   1.7963   74.891   3.1055   74.261   4.3718   75.532   4.4120   86.077   2.5395   86.810   2.5412 -0.7335739 3.592581 
1 1 1   12    5   42 o   26.168   5.0110   7.1907   2.7223   8.7316   3.8540   5.6561   3.8459   28.738   6.8024   23.597   7.3600 5.141764 10.02207 
1 1 1   12    5   43 o  101.332   1.6612  102.822   3.3652  106.710   4.8333   99.164   4.6884  103.190   2.3419   99.474   2.3566 3.716301 3.322345 
1 1 1   12    5   44 o   39.124   4.0903   16.379   2.9772   12.779   4.5876   18.998   3.9132   34.843   6.8266   43.404   4.5079 -8.560352 8.180687 
1 1 1   12    5   45 o   23.886   5.1639   5.8724   2.6954   5.9975   3.8149   5.7477   3.8088   24.095   7.2935   23.676   7.3122 0.4184532 10.32784 
1 1 1   12    5   46 f   13.589   4.3897  -2.6427   2.6924  -3.8012   3.7756  -1.4442   3.8405   12.614   5.9141   14.563   6.4885 -1.949805 8.779363 
1 1 1   12    5   47 o   70.591   2.0674   50.063   2.9176   48.984   4.1528   51.114   4.1000   69.835   2.9733   71.347   2.8733 -1.512535 4.134767 
1 1 1   12    5   48 o   34.758   4.1345   12.570   2.7704   15.178   3.9545   10.057   3.8824   38.700   5.1092   30.816   6.5018 7.883753 8.269020 
1 1 1   12    5   49 o   74.302   2.0857   55.475   3.0980   57.759   4.4158   53.261   4.3475   75.812   2.9124   72.791   2.9863 3.020569 4.171303 
1 1 1   12    5   50 o   76.479   2.0415   58.844   3.1188   59.807   4.3265   57.803   4.5000   77.142   2.8042   75.816   2.9677 1.326523 4.083056 
1 1 1   12    5   51 o   83.785   1.9461   70.565   3.2578   74.553   4.6257   66.641   4.5889   86.144   2.6849   81.425   2.8179 4.718391 3.892159 
1 1 1   12    5   52 f   22.980   4.8833   4.6455   2.9073   9.7361   4.0627  -0.6971   4.1620   30.134   6.8883   15.825   6.9236 14.30916 9.766556 
1 1 1   12    5   53 o   24.327   5.3104   6.1094   2.9772   8.4670   4.1036   3.4892   4.3261   28.003   7.2660   20.651   7.7464 7.351707 10.62081 
1 1 1   12    5   54 f   81.141   2.0621   66.284   3.3456   64.561   4.6705   68.100   4.7946   80.059   2.9169   82.223   2.9156 -2.164833 4.124222 
1 1 1   12    5   55 o   52.017   3.0189   27.721   3.1150   30.871   4.3308   24.345   4.4838   55.168   3.9251   48.866   4.5878 6.302219 6.037742 
1 1 1   12    5   56 o   54.147   3.0405   29.869   3.2924   29.430   4.6218   30.321   4.6913   53.743   4.2999   54.551   4.2999 -0.8077850 6.081012 
1 1 1   12    5   57 o   33.277   5.0060   12.071   3.2280   11.481   4.5346   12.679   4.5961   32.396   7.1884   34.159   6.9689 -1.763096 10.01190 
1 1 1   12    5   58 o   36.856   4.6215   14.409   3.3332   13.322   4.6086   15.601   4.8267   35.064   6.8148   38.648   6.2444 -3.583942 9.243021 
1 1 1   12    5   59 o   39.773   4.6463   17.264   3.4792   11.613   4.8984   23.018   4.9426   32.346   7.6771   47.200   5.2358 -14.85456 9.292505 
1 1 1   12    5   60 o   57.694   3.1175   34.096   3.5878   30.848   4.9860   37.583   5.1666   54.802   4.5491   60.586   4.2638 -5.784302 6.234915 
1 1 1   12    5   61 o   64.697   2.7964   42.641   3.5822   35.033   4.9354   51.112   5.2076   58.518   4.2170   70.875   3.6738 -12.35757 5.592829 
1 1 1   12    5   62 o   49.662   3.5024   25.554   3.4617   28.498   4.9119   22.648   4.8795   52.601   4.6690   46.722   5.2219 5.878559 7.004829 
1 1 1   12    5   63 o   39.805   4.5896   17.547   3.4225   11.766   4.8677   23.199   4.8130   32.345   7.6376   47.264   5.0916 -14.91894 9.179156 
1 1 1   12    5   64 o   39.976   4.2046   16.804   3.3553   15.645   4.7402   17.967   4.7499   38.526   6.1520   41.426   5.7330 -2.900696 8.409191 
1 1 1   12    5   65 o   26.051   5.8464   7.3849   3.4577   5.9049   4.8112   8.9660   4.9728   23.861   8.2604   28.241   8.2757 -4.380226 11.69281 
1 1 1   12    5   66 o   38.631   4.6184   16.314   3.4264   19.280   4.7768   13.169   4.9177   42.919   5.5649   34.343   7.3721 8.576141 9.236724 
1 1 1   12    5   67 o   30.281   5.5786   10.415   3.5548   6.5982   4.9994   14.318   5.0554   24.741   8.4295   35.822   7.3094 -11.08095 11.15726 
1 1 1   12    5   68 o   50.137   4.1649   27.411   4.0180   33.892   5.5215   20.117   5.8580   57.088   4.8360   43.187   6.7822 13.90077 8.329773 
1 1 1   12    5   69 o   24.838   6.2329   5.7279   4.2301   1.0350   6.0236   10.294   5.9419   19.853   8.5012   29.823   9.1174 -9.970692 12.46582 
1 1 1   12    5   70 o   27.364   6.8972   8.2841   4.7902   7.0151   6.9052   9.4614   6.6508   26.074   9.7856   28.655   9.7225 -2.580561 13.79438 
1 1 1   12    5   71 o   24.304   7.1854   2.4546   6.1821  -3.3433   8.6753   8.4363   8.8118   20.308   9.3211   28.300   10.938 -7.992105 14.37084 
1 1 1   12    5   72 o   22.660   7.1061  -0.1087   6.5055   3.3650   9.3037  -3.4321   9.1002   24.667   10.564   20.652   9.5073 4.014790 14.21229 
1 1 1   12    5   73 o   46.551   7.4695   26.803   6.7960   27.123   9.6663   26.490   9.5567   46.828   10.571   46.274   10.556 0.5536690 14.93892 
1 1 1   12    5   74 o   30.715   7.9915   12.169   6.6681   16.516   9.4457   7.8498   9.4147   34.482   11.587   26.948   11.009 7.533800 15.98308 
1 1 1   12    5   75 o   31.498   10.009   9.6817   13.345   18.030   19.051   1.6402   18.698   34.573   14.967   28.424   13.291 6.149223 20.01720 
1 1 1   12    5   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    5   77 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6    0 o   32.743   7.1740   13.505   4.1834   16.597   6.0867   10.737   5.7594   37.599   9.3649   27.887   10.870 0.000000 0.000000 
1 1 1   12    6    1 o   55.210   2.7121   30.560   2.9945   31.028   4.2570   30.102   4.2131   55.628   3.8263   54.791   3.8447 0.8371696 5.424213 
1 1 1   12    6    2 o   83.347   2.7133   69.561   4.5230   69.561   4.5230  ?   ?    83.347   2.7133  ?   ?       ?      ? 
1 1 1   12    6    3 o  268.743   2.5094  723.815   13.487  716.922   18.928  730.924   19.222  267.446   3.5386  270.041   3.5590 -2.595276 5.018774 
1 1 1   12    6    4 f  212.675   1.9791  438.264   8.0857  504.908   13.856  403.852   9.9567  224.503   3.0860  200.846   2.4787 23.65704 3.958171 
1 1 1   12    6    5 o   69.709   2.1632   48.726   3.0118   51.605   4.2566   45.838   4.2622   71.778   2.9651   67.641   3.1506 4.136414 4.326426 
1 1 1   12    6    6 o  165.016   1.6013  272.567   5.2845  272.547   7.4353  272.587   7.5122  165.011   2.2530  165.021   2.2761 -0.1020813E-01 3.202612 
1 1 1   12    6    7 o  176.472   1.7770  310.535   6.1836  319.221   9.6429  304.469   8.0587  178.542   2.7004  174.401   2.3104 4.141495 3.553914 
1 1 1   12    6    8 o  129.785   1.6520  168.669   4.2579  168.215   6.4079  169.029   5.6977  129.620   2.4718  129.950   2.1923 -0.3298645 3.303917 
1 1 1   12    6    9 o  219.407   2.0124  478.179   8.6654  502.332   13.790  462.421   11.139  223.917   3.0794  214.897   2.5917 9.020645 4.024865 
1 1 1   12    6   10 o  101.369   2.0557  103.338   4.1263  106.049   5.5038   99.858   6.2353  102.906   2.6742   99.831   3.1229 3.074898 4.111415 
1 1 1   12    6   11 o   89.524   1.7792   80.248   3.1856   80.594   4.5127   79.904   4.4975   89.717   2.5150   89.332   2.5173 0.3851776 3.558340 
1 1 1   12    6   12 o  118.937   1.5521  141.602   3.6920  140.318   5.2225  142.885   5.2200  118.398   2.2055  119.477   2.1845 -1.078957 3.104258 
1 1 1   12    6   13 o   69.325   2.1294   48.186   2.9500   46.757   4.2164   49.557   4.1287   68.313   3.0860   70.336   2.9350 -2.022377 4.258877 
1 1 1   12    6   14 o   51.930   2.7820   27.050   2.8894   26.883   4.0785   27.219   4.0940   51.769   3.9391   52.091   3.9296 -0.3225899 5.564015 
1 1 1   12    6   15 o  105.620   1.6169  111.671   3.4156  111.434   4.8199  111.910   4.8409  105.508   2.2841  105.733   2.2892 -0.2248764 3.233862 
1 1 1   12    6   16 o   81.644   1.8525   66.746   3.0248   67.724   4.2903   65.780   4.2652   82.239   2.6084   81.049   2.6312 1.189743 3.705017 
1 1 1   12    6   17 o   41.267   3.4263   17.199   2.7929   20.597   3.9933   13.945   3.9077   45.295   4.4081   37.240   5.2467 8.055565 6.852692 
1 1 1   12    6   18 o   90.420   1.6912   81.789   3.0571   84.725   4.3944   79.036   4.2558   91.991   2.3885   88.849   2.3949 3.142303 3.382413 
1 1 1   12    6   19 o   85.487   1.7796   73.166   3.0424   72.013   4.2690   74.357   4.3370   84.802   2.5170   86.171   2.5165 -1.369034 3.559254 
1 1 1   12    6   20 o  112.603   1.5536  126.876   3.4979  123.195   4.8920  130.726   5.0033  110.933   2.2049  114.274   2.1892 -3.341377 3.107136 
1 1 1   12    6   21 o   49.219   2.8712   24.341   2.8199   22.338   3.9712   26.378   4.0049   47.167   4.2097   51.270   3.9057 -4.102848 5.742429 
1 1 1   12    6   22 o  121.106   1.5192  146.839   3.6790  145.970   5.2463  147.679   5.1605  120.753   2.1723  121.460   2.1244 -0.7074509 3.038417 
1 1 1   12    6   23 o   82.447   1.8346   68.154   3.0213   64.442   4.2871   71.817   4.2584   80.210   2.6724   84.684   2.5143 -4.473366 3.669292 
1 1 1   12    6   24 o   35.727   3.8066   12.840   2.7188   13.366   3.9048   12.345   3.7877   36.438   5.3581   35.016   5.4085 1.422112 7.613205 
1 1 1   12    6   25 o  122.197   1.5290  149.451   3.7362  151.768   5.3365  147.224   5.2327  123.125   2.1671  121.268   2.1575 1.856819 3.057966 
1 1 1   12    6   26 o  160.389   1.5641  257.537   5.0170  259.728   7.1365  255.395   7.0545  161.063   2.2154  159.715   2.2085 1.348434 3.128187 
1 1 1   12    6   27 o   77.475   1.8896   60.099   2.9267   61.155   4.2158   59.117   4.0662   78.131   2.6979   76.820   2.6466 1.310638 3.779285 
1 1 1   12    6   28 o   69.830   2.0639   48.854   2.8821   49.547   4.1157   48.187   4.0373   70.315   2.9266   69.344   2.9111 0.9713058 4.127862 
1 1 1   12    6   29 o  120.305   1.5295  144.677   3.6771  150.777   5.3309  139.142   5.0787  122.719   2.1720  117.890   2.1540 4.828850 3.058959 
1 1 1   12    6   30 o   77.362   1.9164   59.856   2.9567   66.420   4.2741   53.832   4.0946   81.427   2.6245   73.297   2.7932 8.129639 3.832720 
1 1 1   12    6   31 o   47.094   2.9306   22.281   2.7564   23.848   3.9299   20.764   3.8672   48.729   4.0324   45.458   4.2536 3.270962 5.861155 
1 1 1   12    6   32 o  151.478   1.5483  229.710   4.6900  232.354   6.6953  227.163   6.5717  152.333   2.1976  150.623   2.1815 1.709641 3.096506 
1 1 1   12    6   33 o  107.294   1.8081  115.456   3.8542  114.111   5.7758  116.537   5.1749  106.718   2.7061  107.869   2.3987 -1.150978 3.616150 
1 1 1   12    6   34 o  167.467   1.6011  280.787   5.3618  277.135   7.5106  284.582   7.6570  166.358   2.2574  168.577   2.2711 -2.218719 3.202113 
1 1 1   12    6   35 o   68.657   2.0793   47.212   2.8519   50.477   4.0979   44.144   3.9716   70.960   2.8874   66.354   2.9928 4.606697 4.158578 
1 1 1   12    6   36 o  130.207   1.5340  169.776   3.9945  171.420   5.6815  168.168   5.6172  130.830   2.1713  129.584   2.1674 1.246384 3.067950 
1 1 1   12    6   37 o   61.048   2.3156   37.401   2.8267   37.470   3.9619   37.331   4.0344   61.106   3.2418   60.989   3.3075 0.1177139 4.631237 
1 1 1   12    6   38 o  160.954   1.5872  259.378   5.1079  265.185   7.3270  253.887   7.1244  162.704   2.2516  159.202   2.2375 3.501953 3.174342 
1 1 1   12    6   39 o   98.640   1.6671   97.446   3.2869  102.307   4.6991   92.789   4.5993  101.050   2.3251   96.229   2.3898 4.820671 3.334225 
1 1 1   12    6   40 o   56.748   2.4679   32.357   2.7999   31.373   3.9622   33.339   3.9571   55.882   3.5452   57.614   3.4341 -1.732330 4.935742 
1 1 1   12    6   41 o   72.201   1.9982   52.291   2.8854   52.151   4.0832   52.432   4.0781   72.103   2.8315   72.298   2.8203 -0.1949921 3.996434 
1 1 1   12    6   42 o  146.225   1.5768  214.215   4.6107  211.523   6.4615  217.007   6.5813  145.290   2.2237  147.160   2.2361 -1.869537 3.153547 
1 1 1   12    6   43 o   86.765   1.7897   75.478   3.1052   74.246   4.3495   76.759   4.4345   86.043   2.5275   87.487   2.5344 -1.443291 3.579318 
1 1 1   12    6   44 o  159.642   1.6237  255.498   5.1842  257.426   7.3511  253.589   7.3121  160.242   2.2937  159.042   2.2988 1.199539 3.247411 
1 1 1   12    6   45 f   84.054   1.8369   70.901   3.0874   72.233   4.3592   69.559   4.3734   84.850   2.5688   83.259   2.6264 1.591209 3.673747 
1 1 1   12    6   46 o   34.565   4.1717   12.379   2.8068   11.004   3.9673   13.756   3.9714   32.312   6.3658   36.818   5.3933 -4.505463 8.343315 
1 1 1   12    6   47 o   47.962   2.9476   23.264   2.8194   25.347   3.9966   21.200   3.9780   50.122   3.9869   45.802   4.3426 4.320370 5.895170 
1 1 1   12    6   48 o   43.437   3.2950   19.186   2.8480   16.982   4.0263   21.394   4.0290   40.898   4.9224   45.976   4.3816 -5.078800 6.589992 
1 1 1   12    6   49 o   80.761   1.9683   65.489   3.1777   62.793   4.4248   68.361   4.5663   79.044   2.7989   82.478   2.7682 -3.434105 3.936615 
1 1 1   12    6   50 o   30.792   4.9047   10.167   2.9523   9.1905   4.1707   11.148   4.1796   29.243   7.1753   32.340   6.6887 -3.097794 9.809409 
1 1 1   12    6   51 o   41.988   3.5745   17.987   2.9976   18.406   4.1638   17.537   4.3188   42.520   4.8963   41.456   5.2089 1.063858 7.148933 
1 1 1   12    6   52 o   39.852   3.8816   16.320   3.0764   14.288   4.3297   18.393   4.3719   37.282   5.8066   42.423   5.1528 -5.140347 7.763237 
1 1 1   12    6   53 o   54.523   2.9181   30.236   3.1759   31.504   4.4221   28.885   4.5642   55.737   3.9669   53.309   4.2808 2.428112 5.836259 
1 1 1   12    6   54 o   32.756   4.9622   11.558   3.1579   9.8571   4.3184   13.513   4.6296   30.058   7.2554   35.453   6.7715 -5.394888 9.924459 
1 1 1   12    6   55 o   28.935   5.5136   9.2210   3.2619   9.1368   4.5436   9.3106   4.6857   28.810   7.7251   29.059   7.8690 -0.2492390 11.02718 
1 1 1   12    6   56 o   23.587   5.6165   5.2948   3.2973   2.4318   4.5607   8.4301   4.7727   19.484   7.7771   27.690   8.1054 -8.206295 11.23305 
1 1 1   12    6   57 o   27.384   5.2720   7.9920   3.3540   13.341   4.6897   2.3907   4.7989   35.030   6.9406   19.739   7.9376 15.29126 10.54406 
1 1 1   12    6   58 o   38.416   4.6377   15.758   3.4886   16.227   4.9247   15.286   4.9427   39.324   6.2617   37.508   6.8428 1.816261 9.275362 
1 1 1   12    6   59 o  113.427   1.8915  129.873   4.2900  130.213   6.0105  129.521   6.1250  113.589   2.6457  113.264   2.7038 0.3250198 3.782939 
1 1 1   12    6   60 o   21.508   5.5793   3.5432   3.4274   7.2457   4.7885  -0.3461   4.9079   25.792   8.2374   17.224   7.5273 8.567568 11.15858 
1 1 1   12    6   61 o   23.999   5.8924   5.9275   3.4892   7.2007   4.9259   4.6454   4.9429   25.672   8.3673   22.325   8.2989 3.347248 11.78487 
1 1 1   12    6   62 o   26.760   5.7777   7.9390   3.4483   5.9096   4.8551   10.005   4.8984   23.820   8.2930   29.701   8.0469 -5.880672 11.55535 
1 1 1   12    6   63 o   42.160   4.1605   18.658   3.4892   16.355   4.8897   21.048   4.9805   39.395   6.2059   44.924   5.5432 -5.529053 8.321092 
1 1 1   12    6   64 o   27.869   5.8291   8.6852   3.5000   7.2889   4.8802   10.164   5.0224   25.781   8.3241   29.956   8.1624 -4.175346 11.65825 
1 1 1   12    6   65 o   33.747   5.4653   12.894   3.6215   11.087   5.1617   14.645   5.0824   31.170   8.1777   36.323   7.2529 -5.152222 10.93064 
1 1 1   12    6   66 o   61.298   3.1350   38.770   3.8317   42.811   5.4915   34.935   5.3490   64.485   4.2580   58.112   4.6023 6.373280 6.269917 
1 1 1   12    6   67 o   20.580   5.9083   2.7916   3.8108   3.6433   5.3782   1.9328   5.4005   21.413   8.4773   19.748   8.2320 1.664482 11.81653 
1 1 1   12    6   68 o   53.599   3.8891   30.419   4.1193   33.868   5.6601   26.534   6.0066   57.095   4.9567   50.104   5.9942 6.991150 7.778164 
1 1 1   12    6   69 o   46.279   5.3782   23.776   4.8592   21.740   6.7652   25.946   6.9841   43.746   8.0325   48.813   7.1539 -5.066814 10.75637 
1 1 1   12    6   70 o   45.670   6.5537   24.680   5.7656   26.144   7.8740   22.987   8.4657   47.662   8.5724   43.678   9.9155 3.984177 13.10743 
1 1 1   12    6   71 o   26.250   7.4852   6.2864   6.0618   7.3152   8.3854   5.1603   8.7731   26.981   10.616   25.519   10.556 1.461876 14.97039 
1 1 1   12    6   72 o   40.640   7.5983   20.713   6.4767   14.478   8.9164   27.676   9.4234   33.758   11.257   47.523   10.208 -13.76541 15.19656 
1 1 1   12    6   73 o   53.056   6.7084   35.177   6.8162   41.789   9.4306   27.944   9.8630   60.226   7.8293   45.886   10.895 14.34087 13.41673 
1 1 1   12    6   74 o   27.127   9.1127  -5.6188   13.691 -17.6500   19.365   6.4040   19.358   24.054   11.803   30.201   13.888 -6.146883 18.22547 
1 1 1   12    6   75 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    6   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    7    0 o  147.932   2.2537  218.455   6.5920  225.520   10.146  213.293   8.6718  149.973   3.3863  145.891   2.9748 0.000000 0.000000 
1 1 1   12    7    1 o  168.357   1.6297  283.724   5.4871  281.879   7.7196  285.608   7.8009  167.804   2.3002  168.910   2.3092 -1.105698 3.259329 
1 1 1   12    7    2 o  175.284   1.7883  308.368   6.2140  313.422   8.2945  301.903   9.3813  176.941   2.3439  173.627   2.7016 3.313202 3.576610 
1 1 1   12    7    3 o  131.122   1.8283  172.155   4.7943  172.503   6.8120  171.813   6.7489  131.253   2.5950  130.991   2.5761 0.2612915 3.656527 
1 1 1   12    7    4 o  180.898   1.9343  327.709   6.9979  329.211   9.9584  326.243   9.8357  181.306   2.7463  180.489   2.7247 0.8171387 3.868645 
1 1 1   12    7    5 o  234.758   1.9593  551.927   9.1988  553.842   13.094  550.062   12.925  235.158   2.7842  234.358   2.7576 0.8003845 3.918696 
1 1 1   12    7    6 o  142.941   1.7198  206.009   4.8611  193.729   7.3231  215.683   6.4996  139.091   2.6325  146.790   2.2139 -7.698959 3.439679 
1 1 1   12    7    7 f   43.173   3.4126   18.813   2.9319   16.996   4.2022   20.537   4.0927   41.120   5.1097   45.227   4.5247 -4.106789 6.825116 
1 1 1   12    7    8 o  101.899   1.6739  103.986   3.4098  100.525   4.8279  107.431   4.8165  100.204   2.4090  103.593   2.3247 -3.389008 3.347784 
1 1 1   12    7    9 o  155.058   1.5675  240.598   4.8603  237.129   6.7958  244.230   6.9538  153.915   2.2076  156.201   2.2259 -2.286438 3.135033 
1 1 1   12    7   10 o  123.981   1.5633  153.753   3.8748  159.328   5.5626  148.498   5.4006  126.163   2.2045  121.799   2.2170 4.363853 3.126518 
1 1 1   12    7   11 o   87.287   2.3980   77.313   4.0957   81.517   5.3560   71.392   6.3561   90.204   2.9688   84.370   3.7668 5.834229 4.796082 
1 1 1   12    7   12 o  272.848   2.2013  745.738   12.010  734.967   16.764  757.095   17.213  270.828   3.0949  274.868   3.1312 -4.040070 4.402630 
1 1 1   12    7   13 o  136.989   1.5412  187.649   4.2203  180.608   5.8586  195.244   6.0846  134.321   2.1808  139.658   2.1784 -5.336563 3.082442 
1 1 1   12    7   14 o  184.797   1.6754  341.804   6.1908  335.806   8.6488  348.106   8.8654  183.136   2.3613  186.458   2.3773 -3.322388 3.350721 
1 1 1   12    7   15 o  154.038   1.5718  236.692   4.8333  223.286   6.5952  252.245   7.1037  149.345   2.2080  158.732   2.2376 -9.386932 3.143649 
1 1 1   12    7   16 o   88.736   1.9994   78.010   3.5045   73.684   4.5584   84.263   5.4804   85.770   2.6573   91.701   2.9882 -5.931160 3.998819 
1 1 1   12    7   17 o  148.425   1.5649  220.232   4.6419  212.392   6.4137  228.855   6.7268  145.656   2.2017  151.194   2.2245 -5.537949 3.129855 
1 1 1   12    7   18 o   69.700   2.1998   48.620   3.0638   51.550   4.4191   45.908   4.2514   71.720   3.0808   67.679   3.1409 4.041206 4.399557 
1 1 1   12    7   19 o   92.363   1.7618   85.467   3.2524   81.944   4.5991   88.992   4.6001   90.456   2.5422   94.271   2.4398 -3.815361 3.523559 
1 1 1   12    7   20 o   93.029   1.7430   86.753   3.2397   82.945   4.6087   90.472   4.5550   91.006   2.5321   95.053   2.3961 -4.047035 3.486050 
1 1 1   12    7   21 o  120.101   1.5855  143.962   3.8019  133.412   5.2221  155.860   5.5458  115.433   2.2620  124.770   2.2224 -9.336662 3.171068 
1 1 1   12    7   22 o  159.281   1.5765  253.904   5.0207  249.040   7.0044  259.044   7.2004  157.714   2.2206  160.848   2.2383 -3.134842 3.152907 
1 1 1   12    7   23 o  104.237   1.6462  108.802   3.4305  108.722   4.9217  108.879   4.7842  104.197   2.3617  104.276   2.2940 -0.7917023E-01 3.292418 
1 1 1   12    7   24 o   25.535   5.2643   6.7343   2.8500   6.7803   4.1348   6.6926   3.9337   25.652   7.5558   25.419   7.3324 0.2330303 10.52870 
1 1 1   12    7   25 o   41.226   3.4378   17.069   2.8322   17.818   4.1055   16.388   3.9123   42.088   4.8773   40.365   4.8461 1.722820 6.875539 
1 1 1   12    7   26 o   65.713   2.2008   43.485   2.8791   39.715   4.1409   47.014   4.0058   62.934   3.2899   68.493   2.9243 -5.558983 4.401681 
1 1 1   12    7   27 o   85.703   1.7697   73.666   3.0294   70.592   4.3328   76.607   4.2373   83.946   2.5807   87.459   2.4224 -3.512131 3.539498 
1 1 1   12    7   28 o   83.684   1.7902   70.187   2.9935   66.701   4.2300   73.685   4.2371   81.597   2.5920   85.770   2.4700 -4.173012 3.580410 
1 1 1   12    7   29 o   59.604   2.3379   35.604   2.7859   36.557   4.0104   34.715   3.8728   60.373   3.3214   58.834   3.2913 1.539063 4.675894 
1 1 1   12    7   30 o   43.984   3.2362   19.372   2.8405   17.829   3.8814   21.150   4.1679   42.106   4.6091   45.863   4.5439 -3.757763 6.472314 
1 1 1   12    7   31 o  212.445   1.8084  452.054   7.6827  457.073   10.976  447.234   10.757  213.599   2.5694  211.291   2.5455 2.308090 3.616811 
1 1 1   12    7   32 o  122.052   1.7548  149.279   4.2668  148.734   6.3138  149.737   5.7887  121.837   2.5911  122.267   2.3672 -0.4301910 3.509634 
1 1 1   12    7   33 o  109.292   1.7374  120.146   3.7380  116.908   5.7826  122.471   4.8993  108.003   2.6771  110.582   2.2152 -2.578995 3.474761 
1 1 1   12    7   34 o  216.995   1.8427  471.914   7.9973  472.306   11.318  471.524   11.302  217.085   2.6069  216.905   2.6052 0.1792603 3.685485 
1 1 1   12    7   35 o   64.003   2.5410   41.450   3.2156   38.810   4.8370   43.540   4.3046   62.139   3.8920   65.866   3.2677 -3.727398 5.081901 
1 1 1   12    7   36 o  168.837   1.6013  285.533   5.4069  289.370   7.6967  281.794   7.5973  169.956   2.2643  167.717   2.2649 2.239792 3.202651 
1 1 1   12    7   37 o   38.459   3.9232   15.942   2.7701   20.833   3.8014   10.403   4.0450   45.499   4.1774   31.419   6.6420 14.07978 7.846477 
1 1 1   12    7   38 o  155.916   1.5548  243.541   4.8484  244.266   6.8629  242.819   6.8504  156.147   2.1976  155.684   2.2001 0.4633942 3.109619 
1 1 1   12    7   39 o   81.137   1.8215   65.993   2.9552   67.836   4.2102   64.202   4.1491   82.256   2.5592   80.019   2.5926 2.236336 3.642966 
1 1 1   12    7   40 o   68.648   2.0350   47.351   2.7905   49.236   3.9068   45.387   3.9870   70.053   2.7885   67.244   2.9646 2.808601 4.069952 
1 1 1   12    7   41 o   93.859   1.6672   88.329   3.1283   91.566   4.4385   85.133   4.4099   95.572   2.3221   92.147   2.3929 3.425034 3.334349 
1 1 1   12    7   42 o   52.934   2.5927   28.243   2.7315   31.834   3.9016   24.792   3.8253   56.256   3.4677   49.611   3.8553 6.644432 5.185363 
1 1 1   12    7   43 o  119.257   1.5522  142.540   3.7018  145.244   5.2718  139.910   5.1992  120.373   2.1898  118.140   2.2005 2.232552 3.104373 
1 1 1   12    7   44 o   50.359   2.7591   25.556   2.7767   26.933   3.9566   24.219   3.8978   51.703   3.8262   49.014   3.9762 2.688679 5.518144 
1 1 1   12    7   45 o  112.714   1.5958  127.432   3.5968  129.775   5.0807  125.078   5.0925  113.756   2.2332  111.672   2.2801 2.084129 3.191555 
1 1 1   12    7   46 f   53.520   2.6463   28.910   2.8289   30.759   4.0185   27.093   3.9831   55.230   3.6379   51.809   3.8440 3.421257 5.292541 
1 1 1   12    7   47 o   35.893   4.0212   13.523   2.7603   16.355   3.8819   10.627   3.9257   40.141   4.8352   31.645   6.4264 8.496510 8.042299 
1 1 1   12    7   48 o   36.780   4.0222   14.102   2.8441   11.275   3.9849   17.038   4.0605   32.622   6.3337   40.937   4.9595 -8.314522 8.044399 
1 1 1   12    7   49 o   78.447   1.9926   61.897   3.1258   61.409   4.3761   62.406   4.4665   78.134   2.8004   78.760   2.8355 -0.6259155 3.985264 
1 1 1   12    7   50 o   40.203   3.7084   16.543   2.9785   17.310   4.1962   15.765   4.2285   41.167   5.0966   39.239   5.3882 1.928074 7.416737 
1 1 1   12    7   51 o   68.605   2.3212   47.549   3.1822   49.579   4.4891   45.499   4.5117   70.094   3.2022   67.117   3.3611 2.976540 4.642325 
1 1 1   12    7   52 o   70.863   2.3280   50.760   3.2975   51.427   4.6035   50.057   4.7256   71.356   3.2257   70.369   3.3577 0.9865570 4.656090 
1 1 1   12    7   53 o   20.070   5.4264   2.7466   3.1877   5.2247   4.4758   0.1956   4.5411   22.950   7.9651   17.190   7.3717 5.759991 10.85289 
1 1 1   12    7   54 o   25.945   5.6023   7.2936   3.1699   7.1932   4.3591   7.4062   4.6177   25.755   7.7965   26.134   8.0474 -0.3790340 11.20470 
1 1 1   12    7   55 o   25.401   5.6998   6.9237   3.2728   7.8573   4.5520   5.9246   4.7089   26.784   7.9388   24.018   8.1809 2.766666 11.39968 
1 1 1   12    7   56 o   32.192   5.1291   11.404   3.3797   16.024   4.7896   6.8211   4.7698   39.140   6.1186   25.244   8.2336 13.89571 10.25814 
1 1 1   12    7   57 o  107.607   1.9152  116.982   4.1157  124.743   5.8405  109.327   5.8007  111.185   2.6265  104.029   2.7880 7.156250 3.830323 
1 1 1   12    7   58 o   95.967   2.0283   93.103   3.8915   96.045   5.5018   90.157   5.5050   97.501   2.8214   94.433   2.9148 3.068420 4.056629 
1 1 1   12    7   59 o   65.409   2.7054   43.667   3.5372   42.378   5.0274   44.931   4.9776   64.426   3.9017   66.391   3.7487 -1.964821 5.410715 
1 1 1   12    7   60 o   18.207   5.3745   1.2177   3.3003   2.5367   4.5707  -0.2190   4.7703   19.402   7.7696   17.012   7.4279 2.390112 10.74898 
1 1 1   12    7   61 o   17.775   5.3400   0.7638   3.3148   0.8521   4.6263   0.6706   4.7519   17.761   7.5219   17.789   7.5819 -0.2824783E-01 10.68010 
1 1 1   12    7   62 o   45.656   3.7897   21.823   3.4309   19.027   4.9173   24.476   4.7892   42.649   5.7649   48.663   4.9208 -6.013805 7.579423 
1 1 1   12    7   63 o   34.009   5.0835   12.830   3.4156   10.039   4.8856   15.497   4.7771   29.749   8.0257   38.269   6.2415 -8.519842 10.16703 
1 1 1   12    7   64 o   25.132   5.8823   6.8382   3.4837   8.2912   4.9559   5.4191   4.8979   27.106   8.3348   23.158   8.3027 3.948185 11.76451 
1 1 1   12    7   65 o   20.663   5.5880   2.4774   3.5651  -1.9241   4.9717   7.1363   5.1150   15.924   7.2254   25.402   8.5264 -9.477448 11.17609 
1 1 1   12    7   66 o   34.939   5.8481   14.006   4.0280   13.398   5.7033   14.611   5.6896   34.101   8.4052   35.777   8.1334 -1.676086 11.69615 
1 1 1   12    7   67 o   59.352   3.6509   36.787   4.3330   37.539   6.1257   36.033   6.1299   59.987   5.1059   58.716   5.2199 1.270477 7.301872 
1 1 1   12    7   68 o   49.392   5.7784   28.786   5.2644   21.381   8.1305   34.132   6.9080   42.169   9.8153   56.615   6.1009 -14.44589 11.55686 
1 1 1   12    7   69 o   25.003   7.0811   4.6047   5.6277   9.4002   8.0429   0.0047   7.8773   28.809   10.609   21.197   9.3824 7.611666 14.16224 
1 1 1   12    7   70 f   30.758   7.0257   10.413   5.5329   2.9173   7.7543   18.188   7.8971   23.028   9.7449   38.487   10.123 -15.45878 14.05140 
1 1 1   12    7   71 o   22.180   6.7870   1.2421   5.7381  -3.1488   8.2255   5.4046   8.0087   19.552   9.0155   24.807   10.148 -5.255854 13.57407 
1 1 1   12    7   72 o   25.968   8.6845  -2.8198   11.969  -1.1604   17.270  -4.3534   16.602   26.605   12.511   25.332   12.048 1.273129 17.36893 
1 1 1   12    7   73 o   25.944   8.6816  -3.3596   11.968  -4.6304   17.477  -2.2374   16.422   25.875   12.332   26.012   12.223 -0.1368217 17.36322 
1 1 1   12    7   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8    0 o   25.778   7.7960   8.8351   4.1311   13.207   6.7491   6.2158   5.2241   31.163   11.658   20.393   10.354 0.000000 0.000000 
1 1 1   12    8    1 f   77.277   2.0400   59.825   3.1524   58.500   4.4369   61.176   4.4799   76.412   2.9032   78.142   2.8665 -1.729599 4.079920 
1 1 1   12    8    2 o  119.837   1.6072  143.770   3.8520  142.393   5.4258  145.169   5.4696  119.258   2.2748  120.415   2.2711 -1.157173 3.214488 
1 1 1   12    8    3 o  123.776   1.5879  153.373   3.9306  151.060   5.5378  155.723   5.5798  122.835   2.2541  124.717   2.2370 -1.882477 3.175731 
1 1 1   12    8    4 o  135.682   1.5782  184.268   4.2819  186.364   6.1210  182.260   5.9922  136.437   2.2432  134.927   2.2205 1.509262 3.156346 
1 1 1   12    8    5 o   60.854   2.7943   37.909   3.2917   33.891   5.2057   40.585   4.2490   58.083   4.4813   63.625   3.3391 -5.542645 5.588515 
1 1 1   12    8    6 o   88.071   1.8608   77.743   3.2722   72.298   4.6102   83.271   4.6452   84.956   2.7133   91.185   2.5471 -6.228737 3.721531 
1 1 1   12    8    7 o   92.449   1.7899   85.604   3.3089   83.613   4.6776   87.599   4.6815   91.371   2.5596   93.527   2.5028 -2.155540 3.579895 
1 1 1   12    8    8 o   78.294   2.0308   61.405   3.1746   56.707   4.4420   66.310   4.5387   75.229   2.9523   81.358   2.7894 -6.129501 4.061625 
1 1 1   12    8    9 o   64.806   2.3677   42.119   3.0678   40.957   4.3473   43.272   4.3298   63.913   3.4010   65.699   3.2952 -1.786556 4.735465 
1 1 1   12    8   10 o   57.293   2.6456   32.940   3.0296   34.344   4.2915   31.545   4.2775   58.514   3.6671   56.072   3.8143 2.442245 5.291127 
1 1 1   12    8   11 o   42.037   3.5716   17.777   3.0019   18.282   4.2483   17.275   4.2424   42.635   4.9821   41.438   5.1190 1.197491 7.143178 
1 1 1   12    8   12 o  113.746   1.6280  129.541   3.7036  129.661   5.2386  129.421   5.2367  113.799   2.3017  113.693   2.3030 0.1055069 3.256015 
1 1 1   12    8   13 o   97.896   1.7541   95.965   3.4341   96.784   4.8916   95.168   4.8224   98.307   2.4879   97.484   2.4734 0.8232269 3.508202 
1 1 1   12    8   14 o   46.406   3.2155   21.635   2.9830   22.583   4.2570   20.721   4.1813   47.407   4.4898   45.405   4.6045 2.002159 6.431094 
1 1 1   12    8   15 o   77.660   2.0569   60.453   3.1902   56.335   4.4828   64.678   4.5410   74.975   2.9895   80.344   2.8260 -5.369072 4.113811 
1 1 1   12    8   16 o  121.548   1.6892  148.266   4.0949  153.077   5.6409  142.906   5.9538  123.644   2.2811  119.451   2.4921 4.192802 3.378478 
1 1 1   12    8   17 o  144.020   1.5804  207.555   4.5509  200.950   6.3542  214.511   6.5209  141.668   2.2426  146.371   2.2275 -4.703491 3.160880 
1 1 1   12    8   18 o   47.167   3.2359   22.388   3.0385   25.200   4.3448   19.696   4.2510   50.082   4.3377   44.253   4.8030 5.829235 6.471833 
1 1 1   12    8   19 o   61.323   2.5197   37.732   3.0896   37.175   4.3965   38.275   4.3427   60.873   3.6112   61.772   3.5150 -0.8994331 5.039488 
1 1 1   12    8   20 o   43.988   3.5088   19.671   3.0053   25.416   4.3243   14.304   4.1798   50.299   4.2985   37.677   5.5469 12.62229 7.017517 
1 1 1   12    8   21 o  108.367   1.6660  117.624   3.6091  113.263   5.0964  122.011   5.1118  106.349   2.3961  110.384   2.3154 -4.035889 3.332046 
1 1 1   12    8   22 o   88.566   1.8392   78.597   3.2554   74.787   4.5885   82.457   4.6191   86.401   2.6554   90.730   2.5455 -4.329086 3.678413 
1 1 1   12    8   23 o   83.229   1.9081   69.383   3.1754   71.596   4.5295   67.245   4.4529   84.534   2.6791   81.923   2.7178 2.611267 3.816261 
1 1 1   12    8   24 o  111.722   1.6148  125.013   3.6076  122.782   5.1136  127.223   5.0903  110.728   2.3091  112.716   2.2580 -1.988136 3.229634 
1 1 1   12    8   25 o   92.459   1.7612   85.653   3.2541   84.994   4.6880   86.265   4.5205   92.113   2.5447   92.805   2.4355 -0.6926804 3.522405 
1 1 1   12    8   26 o   66.869   2.4628   43.886   3.2577   37.394   4.2624   53.005   5.0517   61.051   3.4908   72.687   3.4750 -11.63559 4.925572 
1 1 1   12    8   27 o   64.128   2.3215   41.530   2.9551   36.406   4.2368   46.385   4.1238   60.236   3.5168   68.021   3.0313 -7.784920 4.642962 
1 1 1   12    8   28 o  132.819   1.5376  176.317   4.0798  165.360   5.6433  188.314   5.9050  128.503   2.1958  137.136   2.1530 -8.632889 3.075172 
1 1 1   12    8   29 o   93.156   1.7207   86.857   3.2035   88.935   4.6411   84.966   4.4274   94.217   2.4630   92.095   2.4037 2.122467 3.441499 
1 1 1   12    8   30 o  147.416   1.5370  217.347   4.5283  208.587   6.2706  226.895   6.5464  144.316   2.1725  150.516   2.1747 -6.199966 3.073917 
1 1 1   12    8   31 f   79.522   1.8901   63.241   3.0020   67.989   4.3559   58.946   4.1430   82.360   2.6444   76.684   2.7013 5.676155 3.780236 
1 1 1   12    8   32 o   24.272   5.1303   5.9313   2.7584   8.0124   3.9670   3.9834   3.8380   27.552   7.1418   20.992   7.3672 6.560137 10.26060 
1 1 1   12    8   33 o   20.405   5.2150   3.5475   2.7375   3.8000   3.8827   3.2980   3.8603   20.777   7.3980   20.034   7.3522 0.7431183 10.42997 
1 1 1   12    8   34 o   45.776   2.9934   21.184   2.7272   19.080   3.8973   23.202   3.8175   43.521   4.4775   48.030   3.9741 -4.508442 5.986779 
1 1 1   12    8   35 o   38.362   3.5493   14.856   2.7230   15.043   3.8746   14.674   3.8276   38.600   5.0189   38.124   5.0200 0.4766846 7.098577 
1 1 1   12    8   36 o  115.444   1.5419  133.485   3.5595  136.139   5.0879  130.941   4.9816  116.568   2.1824  114.321   2.1788 2.246910 3.083807 
1 1 1   12    8   37 o   44.713   3.4535   20.343   3.0566   18.969   4.5686   21.457   4.1126   43.298   5.2758   46.128   4.4578 -2.830269 6.906951 
1 1 1   12    8   38 o  168.706   1.5902  285.201   5.3648  280.916   7.5102  289.665   7.6662  167.414   2.2430  169.999   2.2548 -2.584915 3.180423 
1 1 1   12    8   39 o  106.273   1.7010  112.995   3.5703  114.897   5.5225  111.629   4.6799  107.017   2.5802  105.529   2.2174 1.488289 3.402078 
1 1 1   12    8   40 f   92.618   1.6402   85.988   3.0376   88.426   4.3320   83.630   4.2606   93.910   2.3065   91.325   2.3326 2.585213 3.280393 
1 1 1   12    8   41 o   48.873   2.7432   24.068   2.6812   24.157   3.7826   23.977   3.8012   48.966   3.8625   48.780   3.8963 0.1863899 5.486336 
1 1 1   12    8   42 o   60.718   2.2507   37.047   2.7293   39.827   3.9129   34.413   3.8089   62.943   3.1083   58.494   3.2558 4.449162 4.501319 
1 1 1   12    8   43 o   84.676   1.7383   71.982   2.9428   74.242   4.1634   69.727   4.1601   86.009   2.4204   83.343   2.4958 2.665886 3.476639 
1 1 1   12    8   44 o   76.468   1.8972   58.754   2.9006   57.044   4.1011   60.466   4.1031   75.350   2.7214   77.586   2.6442 -2.236969 3.794451 
1 1 1   12    8   45 o   42.762   3.1590   18.506   2.6962   16.927   3.7527   20.191   3.8764   40.862   4.5919   44.662   4.3397 -3.799366 6.318082 
1 1 1   12    8   46 o   17.639   5.0015   1.5331   2.7299   2.7196   3.8399   0.3205   3.8817   19.026   7.2546   16.253   6.8870 2.772840 10.00303 
1 1 1   12    8   47 o   87.667   1.8076   77.297   3.1670   78.988   4.4264   75.524   4.5330   88.660   2.4963   86.674   2.6150 1.986130 3.615168 
1 1 1   12    8   48 o   74.434   2.0706   55.818   3.0817   56.640   4.3326   54.978   4.3842   74.995   2.8886   73.872   2.9674 1.122818 4.141184 
1 1 1   12    8   49 o   61.444   2.4157   38.133   2.9631   35.041   4.1350   41.396   4.2482   58.867   3.5121   64.021   3.3178 -5.153984 4.831425 
1 1 1   12    8   50 o   73.125   2.1559   53.955   3.1528   53.312   4.4290   54.617   4.4890   72.683   3.0468   73.567   3.0510 -0.8834457 4.311764 
1 1 1   12    8   51 o   96.675   1.8349   94.011   3.5452   89.562   4.9193   98.818   5.1137   94.295   2.6084   99.055   2.5813 -4.760239 3.669722 
1 1 1   12    8   52 o   67.344   2.3986   45.954   3.2292   46.859   4.5333   45.022   4.6011   68.033   3.3317   66.656   3.4514 1.376694 4.797128 
1 1 1   12    8   53 o   97.127   1.9135   95.205   3.7143   98.278   5.2154   92.041   5.2911   98.738   2.6410   95.515   2.7697 3.222328 3.827084 
1 1 1   12    8   54 o   54.041   3.0372   29.888   3.2795   30.341   4.5616   29.404   4.7182   54.496   4.1853   53.587   4.4023 0.9083710 6.074312 
1 1 1   12    8   55 o   21.449   5.6429   4.1613   3.2330   4.1990   4.5300   4.1221   4.6153   21.455   7.9508   21.443   8.0096 0.1125526E-01 11.28573 
1 1 1   12    8   56 o   31.785   4.9575   11.235   3.3220   4.7266   4.6982   17.743   4.6979   22.305   8.1182   41.265   5.6922 -18.96000 9.915019 
1 1 1   12    8   57 o   15.854   4.9914  -1.2500   3.2153  -0.2349   4.5236  -2.2865   4.5711   16.626   7.2466   15.082   6.8661 1.543770 9.982769 
1 1 1   12    8   58 o   32.685   5.0743   11.969   3.3505   16.441   4.7108   7.3909   4.7663   39.521   5.9598   25.849   8.2144 13.67185 10.14866 
1 1 1   12    8   59 o   68.733   2.6317   48.210   3.6156   49.920   5.1054   46.490   5.1212   69.983   3.6476   67.483   3.7944 2.499382 5.263344 
1 1 1   12    8   60 o   17.251   5.2358  -0.4854   3.3776  -3.3558   4.6914   2.6036   4.8667   14.581   6.7558   19.922   8.0008 -5.341218 10.47161 
1 1 1   12    8   61 o   81.143   2.2614   66.822   3.6695   65.943   5.1408   67.735   5.2395   80.602   3.1890   81.683   3.2072 -1.080589 4.522857 
1 1 1   12    8   62 o   20.394   5.6474   2.9494   3.4384   0.9206   4.8159   5.0589   4.9109   18.064   7.6637   22.724   8.2971 -4.659565 11.29483 
1 1 1   12    8   63 o   15.486   5.0475  -3.3565   3.6741  -1.4451   5.2282  -5.2215   5.1643   16.708   7.5036   14.264   6.7531 2.444110 10.09495 
1 1 1   12    8   64 o   18.754   5.7036   0.4565   3.9132   2.1345   5.5149  -1.2450   5.5535   20.112   8.3471   17.396   7.7750 2.715797 11.40718 
1 1 1   12    8   65 o   25.461   6.4940   6.7820   4.2530   7.6472   5.9574   5.8828   6.0736   26.437   9.1881   24.485   9.1797 1.952536 12.98799 
1 1 1   12    8   66 o   32.688   6.7903   12.784   4.7264   12.397   6.5616   13.202   6.8139   32.225   9.5265   33.151   9.6787 -0.9252281 13.58062 
1 1 1   12    8   67 o   41.480   6.7759   20.606   5.5138   19.844   7.8869   21.335   7.7115   40.541   9.8175   42.419   9.3417 -1.878246 13.55176 
1 1 1   12    8   68 o   61.189   5.2126   41.075   6.3645   37.494   8.7873   45.026   9.2305   58.262   7.5412   64.116   7.1983 -5.854107 10.42522 
1 1 1   12    8   69 o   55.033   6.1450   35.966   6.1037   55.049   8.8406   18.584   8.4373   71.649   6.1694   38.416   10.629 33.23225 12.28997 
1 1 1   12    8   70 o   55.515   5.4479   35.327   6.0464   34.528   8.4106   36.181   8.6985   54.907   7.6589   56.122   7.7497 -1.214394 10.89573 
1 1 1   12    8   71 o   36.741   10.211   21.268   11.083   17.029   15.568   25.624   15.782   34.109   14.082   39.372   14.790 -5.262890 20.42199 
1 1 1   12    8   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    8   73 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12    9    0 o  138.361   2.3130  193.226   6.3035  184.184   9.6300  200.004   8.3379  135.468   3.5598  141.254   2.9543 0.000000 0.000000 
1 1 1   12    9    1 f   79.388   2.4777   63.240   3.9322   61.164   5.5698   65.303   5.5522   78.084   3.5665   80.692   3.4404 -2.607849 4.955432 
1 1 1   12    9    2 o  167.941   1.7867  280.817   5.9070  291.743   9.2856  273.390   7.6558  170.648   2.7207  165.235   2.3166 5.413040 3.573359 
1 1 1   12    9    3 o  142.423   1.6018  202.828   4.5591  210.277   6.6051  196.050   6.3008  144.915   2.2790  139.930   2.2514 4.985855 3.203516 
1 1 1   12    9    4 o   76.386   2.5467   58.533   3.8889   60.971   5.5337   56.153   5.4665   77.962   3.5490   74.811   3.6536 3.150948 5.093499 
1 1 1   12    9    5 o  191.033   1.7396  365.478   6.6463  363.808   9.3654  367.173   9.4334  190.594   2.4569  191.473   2.4634 -0.8786469 3.479177 
1 1 1   12    9    6 o  134.621   1.7258  181.503   4.6014  181.456   7.0130  181.539   6.0973  134.591   2.6053  134.650   2.2641 -0.5880737E-01 3.451645 
1 1 1   12    9    7 o   69.267   2.4377   48.393   3.3408   46.094   5.0419   50.192   4.4606   67.776   3.7195   70.758   3.1520 -2.982460 4.875426 
1 1 1   12    9    8 o   68.682   5.0376   47.470   6.9198   47.470   6.9198  ?   ?    68.682   5.0376  ?   ?       ?      ? 
1 1 1   12    9    9 o  208.349   1.8238  434.276   7.5943  421.134   10.497  448.709   11.001  205.048   2.5596  211.650   2.5988 -6.601318 3.647676 
1 1 1   12    9   10 o  166.048   1.7779  274.021   5.8081  264.865   7.5068  287.677   9.1677  162.639   2.3078  169.457   2.7050 -6.817490 3.555730 
1 1 1   12    9   11 o   49.328   3.3843   24.284   3.3036   23.261   4.3286   25.711   5.1126   48.110   4.4987   50.546   5.0574 -2.436142 6.768690 
1 1 1   12    9   12 o  136.973   1.5875  187.865   4.3485  184.417   6.1485  191.314   6.1507  135.714   2.2653  138.232   2.2248 -2.517776 3.175074 
1 1 1   12    9   13 o  152.562   1.6045  232.926   4.8944  226.840   6.8316  239.343   7.0157  150.516   2.2694  154.608   2.2689 -4.092484 3.209026 
1 1 1   12    9   14 o  205.294   1.9181  422.081   7.8133  423.476   11.824  421.000   10.410  205.571   2.8758  205.016   2.5388 0.5546112 3.836171 
1 1 1   12    9   15 o  200.090   1.8881  400.492   7.4843  405.417   11.428  396.793   9.9041  201.141   2.8407  199.038   2.4880 2.102692 3.776182 
1 1 1   12    9   16 o   95.876   2.2547   89.223   4.2536   73.525   5.4848  112.911   6.7376   85.632   3.2025  106.119   3.1746 -20.48751 4.509326 
1 1 1   12    9   17 o  235.285   1.9686  554.272   9.2590  540.322   12.849  569.341   13.354  232.211   2.7666  238.359   2.8013 -6.147964 3.937168 
1 1 1   12    9   18 o  183.654   1.8406  339.800   6.7217  312.860   9.7817  363.903   9.2523  176.697   2.7679  190.612   2.4270 -13.91478 3.681282 
1 1 1   12    9   19 o   76.678   2.0799   59.090   3.1806   54.870   4.5462   63.136   4.4515   73.981   3.0726   79.375   2.8041 -5.393822 4.159770 
1 1 1   12    9   20 o   81.588   1.9577   66.762   3.1914   64.869   4.5722   68.560   4.4567   80.455   2.8415   82.721   2.6938 -2.266388 3.915463 
1 1 1   12    9   21 o   56.448   3.0232   33.074   3.2887   27.117   5.0967   37.324   4.3048   51.906   4.9096   60.991   3.5290 -9.085197 6.046353 
1 1 1   12    9   22 o  118.257   1.5948  140.072   3.7710  136.975   5.3424  143.148   5.3236  116.952   2.2840  119.563   2.2263 -2.610512 3.189526 
1 1 1   12    9   23 o  125.961   1.6684  158.175   4.1620  164.067   6.3973  153.851   5.4804  127.973   2.4995  123.949   2.2107 4.024124 3.336864 
1 1 1   12    9   24 f  148.622   1.7845  221.275   5.3037  226.078   7.5521  216.600   7.4502  150.214   2.5138  147.029   2.5336 3.184906 3.569045 
1 1 1   12    9   25 o  136.939   1.7117  189.340   4.6368  176.357   6.9502  199.753   6.2245  132.654   2.6197  141.225   2.2037 -8.570618 3.423334 
1 1 1   12    9   26 o   81.742   2.0667   67.005   3.3583   66.998   4.5091   67.013   5.0328   81.750   2.7578   81.735   3.0787 0.1578522E-01 4.133307 
1 1 1   12    9   27 o   52.077   2.8216   27.289   2.9356   26.678   4.2235   27.859   4.0831   51.506   4.1000   52.649   3.8776 -1.143551 5.643272 
1 1 1   12    9   28 f   27.401   5.0451   7.9155   2.8465   10.076   4.0263   5.7564   4.0247   30.915   6.7005   23.886   7.5441 7.029728 10.09011 
1 1 1   12    9   29 o   20.972   5.2884   3.8617   2.8067   4.0701   3.9954   3.6586   3.9436   21.293   7.5123   20.652   7.4455 0.6416855 10.57685 
1 1 1   12    9   30 o   57.588   2.5169   33.292   2.8974   34.140   4.1786   32.506   4.0210   58.292   3.5842   56.884   3.5344 1.408306 5.033709 
1 1 1   12    9   31 o   82.304   1.8687   68.055   3.0691   65.344   4.4357   70.545   4.2509   80.720   2.7476   83.889   2.5336 -3.168755 3.737454 
1 1 1   12    9   32 o  100.383   1.6358  100.985   3.2834  100.733   4.6897  101.227   4.5985  100.258   2.3388  100.508   2.2876 -0.2502060 3.271588 
1 1 1   12    9   33 o   41.190   3.4138   17.196   2.7887   19.934   3.9730   14.536   3.9152   44.463   4.4677   37.916   5.1630 6.546608 6.827674 
1 1 1   12    9   34 o   64.265   2.2136   41.680   2.8307   37.630   4.0589   45.515   3.9497   61.194   3.3164   67.337   2.9328 -6.142483 4.427215 
1 1 1   12    9   35 o   69.335   2.0711   48.183   2.8685   51.630   4.1462   45.018   3.9728   71.713   2.8908   66.957   2.9667 4.756226 4.142265 
1 1 1   12    9   36 o   88.945   1.7425   79.350   3.0997   79.907   4.3882   78.796   4.3791   89.258   2.4581   88.633   2.4703 0.6241302 3.484971 
1 1 1   12    9   37 o   35.494   3.9797   13.023   2.7320   15.340   3.9107   10.814   3.8182   38.921   5.0240   32.068   6.1735 6.852402 7.959447 
1 1 1   12    9   38 o   42.274   3.2304   18.116   2.7209   19.767   3.8287   16.432   3.8675   44.249   4.3263   40.299   4.7985 3.950024 6.460812 
1 1 1   12    9   39 o   80.750   1.7994   65.433   2.9039   62.020   4.0749   68.955   4.1394   78.606   2.5920   82.895   2.4968 -4.289848 3.598897 
1 1 1   12    9   40 o   82.252   1.7929   67.897   2.9476   71.324   4.2113   64.605   4.1270   84.291   2.4981   80.213   2.5725 4.077820 3.585840 
1 1 1   12    9   41 f   40.516   3.2659   16.639   2.6464   16.455   3.7360   16.825   3.7491   40.289   4.6365   40.743   4.6009 -0.4541512 6.531862 
1 1 1   12    9   42 o   44.416   3.0537   19.997   2.7051   21.754   3.8331   18.254   3.8181   46.385   4.1319   42.446   4.4976 3.938774 6.107450 
1 1 1   12    9   43 o   65.904   2.1210   43.876   2.7752   50.240   3.9422   37.623   3.9076   70.688   2.7884   61.120   3.1967 9.568363 4.241955 
1 1 1   12    9   44 o   49.430   2.7567   24.717   2.7251   24.351   3.8405   25.088   3.8675   49.059   3.9142   49.801   3.8830 -0.7413445 5.513465 
1 1 1   12    9   45 o   25.626   5.0025   7.0732   2.6645   7.9508   3.7062   6.1344   3.8333   27.154   6.8264   24.097   7.3145 3.056856 10.00506 
1 1 1   12    9   46 o   63.006   2.6036   38.212   3.1892   32.134   3.9795   49.124   5.3320   56.375   3.5294   69.636   3.8285 -13.26081 5.207117 
1 1 1   12    9   47 o  117.421   1.6013  138.580   3.7596  140.161   5.2799  136.955   5.3546  118.108   2.2352  116.734   2.2935 1.373123 3.202537 
1 1 1   12    9   48 o   61.260   2.4539   38.067   2.9993   40.896   4.2289   35.203   4.2544   63.586   3.3254   58.934   3.6095 4.651932 4.907787 
1 1 1   12    9   49 o   74.414   2.0834   55.839   3.0986   53.155   4.3069   58.720   4.4614   72.557   2.9680   76.271   2.9247 -3.714607 4.166867 
1 1 1   12    9   50 o   98.955   1.8012   98.655   3.5636  101.730   5.0498   95.604   5.0297  100.502   2.5123   97.409   2.5817 3.092453 3.602345 
1 1 1   12    9   51 o   48.099   3.2523   23.712   3.0991   19.644   4.2891   28.155   4.4828   43.702   4.9072   52.497   4.2696 -8.794739 6.504624 
1 1 1   12    9   52 o   24.211   5.5921   6.2420   3.1175   6.6490   4.3896   5.8277   4.4284   24.805   7.8832   23.616   7.9335 1.189577 11.18412 
1 1 1   12    9   53 o   45.087   3.6450   21.365   3.2157   16.676   4.5965   25.861   4.5004   39.979   5.7487   50.196   4.4828 -10.21778 7.289925 
1 1 1   12    9   54 o   45.440   3.7259   21.664   3.3275   25.727   4.6593   17.434   4.7538   50.018   4.6576   40.862   5.8170 9.156673 7.451859 
1 1 1   12    9   55 o   33.483   5.0640   12.384   3.3638   15.459   4.7371   9.2563   4.7773   38.297   6.1848   28.670   8.0202 9.626783 10.12795 
1 1 1   12    9   56 o   87.750   2.1307   78.131   3.7348   81.636   5.2440   74.524   5.3204   89.785   2.9203   85.715   3.1035 4.069252 4.261447 
1 1 1   12    9   57 o   81.857   2.2232   68.008   3.6358   71.333   5.1273   64.646   5.1564   83.903   3.0555   79.811   3.2304 4.091408 4.446496 
1 1 1   12    9   58 o   59.580   2.9778   36.386   3.5466   35.144   5.0209   37.622   5.0104   58.539   4.2885   60.621   4.1325 -2.082336 5.955613 
1 1 1   12    9   59 o   81.179   2.3190   66.981   3.7637   68.204   5.2846   65.721   5.3616   81.953   3.2242   80.405   3.3342 1.547981 4.638090 
1 1 1   12    9   60 o   19.682   5.4985   2.0284   3.4387  -1.4679   4.8790   5.4791   4.8471   16.162   7.2538   23.202   8.2654 -7.040445 10.99705 
1 1 1   12    9   61 o   29.002   5.7401   9.6141   3.5118   7.5725   4.9159   11.742   5.0186   25.966   8.3516   32.038   7.8771 -6.071526 11.48030 
1 1 1   12    9   62 o   32.371   5.6996   12.064   3.7144   14.249   5.2020   9.7919   5.3053   35.572   7.5413   29.169   8.5482 6.403511 11.39926 
1 1 1   12    9   63 o   23.720   6.2321   5.5148   3.9441   5.8362   5.5818   5.1943   5.5739   24.092   8.8409   23.348   8.7859 0.7444172 12.46411 
1 1 1   12    9   64 o   46.615   4.6936   23.407   4.3731   23.718   6.1085   23.080   6.2633   47.001   6.4982   46.228   6.7744 0.7737694 9.387197 
1 1 1   12    9   65 o   50.193   4.5647   27.039   4.5822   26.851   6.4594   27.230   6.5013   50.016   6.4573   50.369   6.4536 -0.3532028 9.129365 
1 1 1   12    9   66 f   52.354   5.0968   30.584   5.0315   39.056   7.1819   22.417   7.0512   60.565   5.9290   44.143   8.2920 16.42248 10.19366 
1 1 1   12    9   67 o   42.511   6.8598   21.874   5.7141   19.754   8.0775   23.998   8.0844   40.092   10.077   44.930   9.3101 -4.838367 13.71964 
1 1 1   12    9   68 o   34.885   7.1930   15.908   5.9208   23.704   8.2399   7.5860   8.5132   43.377   9.7377   26.392   10.589 16.98511 14.38591 
1 1 1   12    9   69 o   30.086   8.8681   6.5438   10.043   22.068   14.120  -9.3488   14.287   37.536   14.012   22.637   10.874 14.89868 17.73619 
1 1 1   12    9   70 o   23.908   7.9910  -5.2969   10.197   1.9292   14.674 -12.0447   14.180   26.261   12.082   21.556   10.461 4.704826 15.98199 
1 1 1   12    9   71 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   10    0 o  216.458   3.4695  461.446   13.095  489.930   26.231  451.992   15.113  220.584   5.9555  212.333   3.5610 0.000000 0.000000 
1 1 1   12   10    1 o   67.750   2.5140   45.134   3.3584   40.911   4.3304   51.507   5.3199   63.864   3.3903   71.637   3.7131 -7.772930 5.028042 
1 1 1   12   10    2 o   99.451   1.7362   99.023   3.4527  101.639   4.9376   96.521   4.8298  100.735   2.4508   98.166   2.4600 2.569832 3.472456 
1 1 1   12   10    3 o   77.025   2.0660   59.447   3.1819   61.319   4.5384   57.637   4.4623   78.219   2.9011   75.831   2.9423 2.387589 4.132001 
1 1 1   12   10    4 o  117.223   1.6353  137.604   3.8337  136.852   5.4019  138.367   5.4417  116.900   2.3105  117.545   2.3147 -0.6449814 3.270533 
1 1 1   12   10    5 o  140.748   1.6002  198.358   4.5045  200.443   6.3985  196.310   6.3424  141.481   2.2613  140.014   2.2649 1.466415 3.200497 
1 1 1   12   10    6 o   94.754   1.8013   89.928   3.4128   92.663   4.8541   87.256   4.7992   96.179   2.5235   93.328   2.5711 2.851334 3.602587 
1 1 1   12   10    7 o   96.006   1.7839   92.327   3.4253   92.616   4.8572   92.042   4.8310   96.155   2.5257   95.857   2.5199 0.2982254 3.567811 
1 1 1   12   10    8 o  102.548   2.0180   95.185   3.9075   75.978   4.6765  139.613   7.1122   87.081   2.6851  118.014   3.0133 -30.93333 4.036062 
1 1 1   12   10    9 o  198.396   1.7679  394.181   7.0140  387.794   9.8328  400.799   10.008  196.760   2.4987  200.032   2.5016 -3.271683 3.535731 
1 1 1   12   10   10 o   91.328   2.1869   83.544   3.9925   81.081   5.5425   86.200   5.7561   89.931   3.0815   92.724   3.1039 -2.793350 4.373775 
1 1 1   12   10   11 f  134.775   1.5894  181.896   4.2839  180.746   6.0764  183.032   6.0404  134.350   2.2614  135.199   2.2339 -0.8492737 3.178703 
1 1 1   12   10   12 o  106.395   1.6864  113.416   3.5870  110.055   5.0876  116.737   5.0580  104.825   2.4267  107.965   2.3424 -3.140907 3.372829 
1 1 1   12   10   13 o  114.274   1.6547  130.761   3.7813  127.714   5.3155  133.883   5.3802  112.926   2.3535  115.623   2.3266 -2.697388 3.309427 
1 1 1   12   10   14 o  158.172   1.6142  250.293   5.1037  241.266   7.0900  260.000   7.3526  155.215   2.2839  161.129   2.2816 -5.913757 3.228312 
1 1 1   12   10   15 o  153.244   1.5994  235.202   4.9016  232.075   6.9455  238.304   6.9184  152.227   2.2813  154.260   2.2424 -2.033218 3.198881 
1 1 1   12   10   16 o   84.703   1.9113   71.995   3.2335   68.593   4.6120   75.285   4.5349   82.726   2.7875   86.680   2.6159 -3.953712 3.822688 
1 1 1   12   10   17 o   58.939   2.5727   35.000   3.0215   32.102   4.3222   37.769   4.2254   56.533   3.8227   61.345   3.4440 -4.812462 5.145315 
1 1 1   12   10   18 o   49.994   3.0324   25.172   3.0272   23.647   4.2955   26.677   4.2669   48.478   4.4303   51.510   4.1418 -3.032326 6.064854 
1 1 1   12   10   19 o  130.114   1.7259  167.498   4.4187  158.529   5.6925  181.095   7.0088  125.804   2.2625  134.424   2.6070 -8.619652 3.451834 
1 1 1   12   10   20 o  103.359   1.8701  107.920   3.7818  102.822   5.9279  111.419   4.9109  101.258   2.9271  105.461   2.3283 -4.202820 3.740195 
1 1 1   12   10   21 o  195.232   1.8644  382.385   7.2408  385.398   9.7687  378.710   10.787  196.111   2.4906  194.353   2.7751 1.758041 3.728807 
1 1 1   12   10   22 o  106.935   1.8258  114.945   3.8179  113.003   6.0462  116.233   4.9237  106.155   2.8478  107.715   2.2855 -1.559647 3.651508 
1 1 1   12   10   23 o  164.649   1.7210  271.671   5.6359  271.779   7.5831  271.537   8.4237  164.704   2.3021  164.594   2.5589 0.1092072 3.442015 
1 1 1   12   10   24 o   60.015   2.9968   36.890   3.5306   29.995   5.1314   43.088   4.8652   54.551   4.7034   65.478   3.7151 -10.92785 5.993639 
1 1 1   12   10   25 o   82.105   1.9320   67.637   3.1696   66.550   4.5591   68.654   4.4097   81.460   2.7983   82.749   2.6645 -1.288727 3.863965 
1 1 1   12   10   26 o   65.522   2.3247   43.116   3.0458   43.870   4.2955   42.352   4.3195   66.102   3.2492   64.942   3.3256 1.159691 4.649384 
1 1 1   12   10   27 o   80.994   1.9666   65.805   3.1855   64.928   4.5096   66.679   4.5003   80.454   2.8026   81.535   2.7597 -1.081200 3.933284 
1 1 1   12   10   28 o  108.031   1.6567  116.913   3.5759  109.694   4.9985  124.481   5.1176  104.612   2.3891  111.451   2.2959 -6.838524 3.313447 
1 1 1   12   10   29 f  139.926   1.5786  196.248   4.4170  193.288   6.2724  199.160   6.2210  138.875   2.2583  140.976   2.2064 -2.100479 3.157240 
1 1 1   12   10   30 o   68.156   2.2400   46.779   3.0443   44.826   4.4204   48.541   4.1988   66.785   3.3094   69.526   3.0196 -2.741234 4.479941 
1 1 1   12   10   31 o   65.382   2.3373   43.195   3.0340   37.312   4.2998   49.028   4.2817   60.901   3.5301   69.862   3.0644 -8.961002 4.674644 
1 1 1   12   10   32 f   26.111   5.2560   7.1933   2.8870   6.4352   4.1254   7.9208   4.0415   24.918   7.5929   27.304   7.2698 -2.385525 10.51198 
1 1 1   12   10   33 o  110.894   1.7078  123.838   3.7560  119.106   5.6294  127.634   5.0425  108.953   2.5834  112.834   2.2345 -3.880653 3.415670 
1 1 1   12   10   34 o   68.587   2.1774   47.271   2.9865   47.106   4.2460   47.433   4.2015   68.466   3.1008   68.708   3.0575 -0.2421112 4.354747 
1 1 1   12   10   35 o  108.760   1.6043  118.649   3.4886  115.446   4.9370  121.844   4.9303  107.289   2.3008  110.231   2.2364 -2.941841 3.208586 
1 1 1   12   10   36 o   63.725   2.2883   40.841   2.9154   41.885   4.1946   39.866   4.0549   64.511   3.2511   62.940   3.2212 1.570999 4.576658 
1 1 1   12   10   37 o   50.062   2.8325   25.320   2.8326   26.981   4.0362   23.709   3.9762   51.692   3.9040   48.432   4.1049 3.260193 5.664971 
1 1 1   12   10   38 o   47.089   3.0042   22.449   2.8227   20.576   3.9702   24.365   4.0139   45.081   4.4035   49.098   4.0877 -4.016960 6.008309 
1 1 1   12   10   39 o   70.274   2.0972   49.675   2.9476   50.020   4.1794   49.334   4.1577   70.517   2.9634   70.031   2.9685 0.4857559 4.194476 
1 1 1   12   10   40 o   43.820   3.1778   19.478   2.7845   19.099   3.8897   19.876   3.9878   43.385   4.4828   44.256   4.5054 -0.8705215 6.355603 
1 1 1   12   10   41 o   41.511   3.4498   17.731   2.8108   21.750   3.9970   13.798   3.9536   46.296   4.3168   36.727   5.3825 9.569389 6.899672 
1 1 1   12   10   42 o   19.913   5.2299   3.2762   2.7992   2.4547   3.9250   4.1264   3.9933   18.732   7.2875   21.094   7.5034 -2.361832 10.45986 
1 1 1   12   10   43 o   51.795   2.7786   27.240   2.8627   30.898   4.0924   23.735   4.0058   55.245   3.7039   48.345   4.1429 6.899750 5.557196 
1 1 1   12   10   44 o   27.715   4.8949   8.3951   2.7548   10.559   3.8584   6.1451   3.9345   31.365   6.3726   24.065   7.4318 7.299582 9.789854 
1 1 1   12   10   45 o   22.279   5.1474   4.8346   2.8089   7.5117   3.9455   2.0834   3.9997   26.262   7.2696   18.297   7.2894 7.965813 10.29479 
1 1 1   12   10   46 o   48.526   2.9540   23.990   2.8616   22.071   3.9965   26.009   4.0994   46.509   4.2964   50.543   4.0554 -4.034050 5.908090 
1 1 1   12   10   47 o   30.721   4.7702   10.273   2.8527   11.080   4.0555   9.4834   4.0135   31.989   6.5647   29.453   6.9227 2.535978 9.540362 
1 1 1   12   10   48 o   18.911   5.2066   2.4181   2.9130   4.0041   4.0396   0.6998   4.2047   20.785   7.5314   17.038   7.1911 3.747597 10.41314 
1 1 1   12   10   49 o   38.982   3.8712   15.855   2.9958   17.854   4.2143   13.812   4.2594   41.582   5.0674   36.382   5.8537 5.200035 7.742365 
1 1 1   12   10   50 f   74.616   2.1839   56.391   3.2580   57.614   4.5877   55.146   4.6276   75.447   3.0404   73.785   3.1359 1.662163 4.367812 
1 1 1   12   10   51 o   38.747   3.9808   15.678   3.0701   17.315   4.3305   14.024   4.3531   40.874   5.2974   36.620   5.9436 4.253860 7.961655 
1 1 1   12   10   52 o   96.978   1.8889   94.968   3.6633   96.875   5.1969   93.085   5.1646   97.952   2.6528   96.004   2.6898 1.948174 3.777859 
1 1 1   12   10   53 o   40.920   4.0022   17.569   3.2674   18.162   4.5209   16.920   4.7277   41.723   5.4178   40.118   5.8922 1.604706 8.004448 
1 1 1   12   10   54 o   24.562   5.7927   6.4866   3.3486   7.1081   4.6514   5.8179   4.8247   25.427   8.1183   23.696   8.2654 1.730993 11.58550 
1 1 1   12   10   55 f   39.934   4.4567   17.068   3.4390   14.155   4.8033   20.132   4.9259   35.944   6.9289   43.924   5.6072 -7.979908 8.913477 
1 1 1   12   10   56 o   43.454   4.0710   19.814   3.5015   16.413   4.8747   23.440   5.0328   39.443   6.1794   47.464   5.3017 -8.021366 8.142059 
1 1 1   12   10   57 o   34.764   5.2025   13.480   3.5049   13.152   4.8754   13.831   5.0423   34.333   7.3172   35.195   7.3976 -0.8626747 10.40507 
1 1 1   12   10   58 o   15.896   5.0894  -2.7606   3.5848  -5.8995   5.0244   0.4939   5.1161   13.689   6.5447   18.104   7.7958 -4.415014 10.17881 
1 1 1   12   10   59 o   61.487   3.0748   39.035   3.7802   38.059   5.3481   40.010   5.3440   60.693   4.4059   62.281   4.2902 -1.588535 6.149625 
1 1 1   12   10   60 o   69.408   2.7653   49.398   3.8322   52.506   5.4110   46.272   5.4281   71.656   3.7757   67.160   4.0412 4.496124 5.530558 
1 1 1   12   10   61 o   56.568   3.5138   33.317   3.9747   34.101   5.6374   32.542   5.6049   57.251   4.9234   55.885   5.0146 1.365093 7.027560 
1 1 1   12   10   62 o   18.474   5.7152  -0.0052   4.0273  -0.6324   5.7867   0.5840   5.6085   18.136   8.0327   18.812   8.1321 -0.6754532 11.43049 
1 1 1   12   10   63 o   33.416   5.6488   12.774   4.1229   19.799   5.8492   5.8379   5.8123   42.745   6.8421   24.087   8.9901 18.65732 11.29765 
1 1 1   12   10   64 o   31.203   6.7574   11.448   4.6655   14.563   6.9173   8.8487   6.3192   34.671   9.6350   27.735   9.4771 6.935797 13.51475 
1 1 1   12   10   65 o   24.467   6.6668   5.6804   4.7309   3.0727   6.8364   8.0770   6.5537   22.149   9.2492   26.785   9.6040 -4.636261 13.33358 
1 1 1   12   10   66 o   30.203   9.2009   10.766   10.090   14.133   14.701   7.7673   13.873   31.916   13.457   28.490   12.551 3.426308 18.40175 
1 1 1   12   10   67 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   10   68 o   34.542   9.3253   17.824   9.4945   9.6157   13.653   25.511   13.212   29.192   12.655   39.892   13.701 -10.69991 18.65062 
1 1 1   12   10   69 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   11    0 f   72.496   3.2963   53.353   4.5477   53.488   7.5693   53.277   5.6890   72.409   5.2831   72.584   3.9434 0.000000 0.000000 
1 1 1   12   11    1 o  104.248   1.7330  108.847   3.6127  106.730   5.0541  111.058   5.1658  103.213   2.4484  105.284   2.4533 -2.071404 3.466014 
1 1 1   12   11    2 o   65.828   2.4096   43.489   3.1648   39.573   4.4236   47.595   4.5298   62.784   3.5229   68.872   3.2885 -6.087887 4.819241 
1 1 1   12   11    3 o  106.054   1.7328  112.521   3.6708  120.768   5.2944  104.888   5.0939  109.793   2.4111  102.314   2.4893 7.478714 3.465565 
1 1 1   12   11    4 o  148.955   1.6295  222.073   4.8523  228.366   6.9902  216.222   6.7410  150.989   2.3148  146.922   2.2941 4.067184 3.259024 
1 1 1   12   11    5 f  133.519   1.7751  179.808   4.7011  190.026   6.3706  167.591   6.9658  137.732   2.3127  129.307   2.6935 8.425400 3.550160 
1 1 1   12   11    6 o  143.478   1.6338  206.190   4.6878  207.723   6.6910  204.712   6.5697  144.001   2.3233  142.956   2.2978 1.044785 3.267639 
1 1 1   12   11    7 o  135.122   1.6178  182.628   4.3688  190.150   6.3267  175.773   6.0402  137.777   2.2960  132.468   2.2799 5.309021 3.235642 
1 1 1   12   11    8 o   48.766   3.1972   24.080   3.0863   28.155   4.3804   20.063   4.3492   52.912   4.1393   44.619   4.8737 8.293804 6.394312 
1 1 1   12   11    9 o   66.035   2.4044   43.815   3.1595   49.654   4.5250   38.261   4.4134   70.345   3.2163   61.725   3.5750 8.620064 4.808877 
1 1 1   12   11   10 o  103.477   1.7315  107.288   3.5834  107.187   5.0656  107.389   5.0699  103.428   2.4489  103.525   2.4486 -0.9735107E-01 3.463042 
1 1 1   12   11   11 o   44.266   4.3742   21.836   3.4366   26.750   4.4324   14.429   5.4414   51.561   4.2982   36.971   7.6196 14.59010 8.748331 
1 1 1   12   11   12 o   97.615   1.7982   95.439   3.5096   98.294   5.0337   92.739   4.8959   99.034   2.5414   96.195   2.5448 2.839470 3.596457 
1 1 1   12   11   13 o   60.100   2.5967   36.250   3.1180   38.642   4.4818   34.006   4.3408   62.023   3.6130   58.176   3.7307 3.847523 5.193419 
1 1 1   12   11   14 o   49.847   3.0701   24.969   3.0482   28.218   4.4087   21.995   4.2192   52.960   4.1623   46.733   4.5142 6.227715 6.140246 
1 1 1   12   11   15 o   57.666   2.6460   33.343   3.0443   36.778   4.4116   30.219   4.2064   60.503   3.6458   54.829   3.8359 5.673950 5.292046 
1 1 1   12   11   16 o   43.736   3.4986   19.302   3.0595   18.851   4.3369   19.749   4.3167   43.222   5.0169   44.250   4.8776 -1.027729 6.997204 
1 1 1   12   11   17 o   34.705   4.4427   12.428   3.0091   13.805   4.3031   11.111   4.2095   36.926   5.8267   32.484   6.7081 4.441669 8.885345 
1 1 1   12   11   18 o   46.431   3.2674   21.801   3.0241   20.324   4.3491   23.183   4.2080   44.885   4.8447   47.977   4.3854 -3.091660 6.534708 
1 1 1   12   11   19 o   34.713   4.4695   12.464   3.0186   14.660   4.3387   10.404   4.2024   38.053   5.7009   31.372   6.8852 6.680946 8.938987 
1 1 1   12   11   20 o  122.219   1.7945  148.498   4.3201  142.899   5.5947  156.766   6.7987  119.412   2.3426  125.026   2.7189 -5.613510 3.588933 
1 1 1   12   11   21 o   81.248   2.0071   66.245   3.2604   65.298   4.6507   67.161   4.5721   80.672   2.8824   81.823   2.7939 -1.151382 4.014243 
1 1 1   12   11   22 o   31.776   4.9292   10.750   3.0630   8.4166   4.3265   13.094   4.3369   28.186   7.5296   35.365   6.3633 -7.179869 9.858333 
1 1 1   12   11   23 o   79.924   2.0609   64.413   3.2640   54.018   4.5877   75.068   4.6449   73.341   3.1276   86.506   2.6847 -13.16542 4.121839 
1 1 1   12   11   24 o  151.187   1.6207  229.148   4.8992  227.855   6.9970  230.391   6.8619  150.764   2.3205  151.610   2.2630 -0.8458710 3.241299 
1 1 1   12   11   25 o   92.593   1.8718   86.098   3.4629   82.248   4.9202   89.877   4.8746   90.532   2.7174   94.654   2.5750 -4.122108 3.743617 
1 1 1   12   11   26 o  109.271   1.6872  119.823   3.6843  115.221   5.2350  124.339   5.1862  107.184   2.4421  111.359   2.3286 -4.175133 3.374328 
1 1 1   12   11   27 o   41.888   4.6504   20.745   3.3545   11.226   5.4122   26.683   4.2746   32.341   8.3209   51.434   4.1554 -19.09274 9.300776 
1 1 1   12   11   28 o  139.247   1.6995  194.747   4.7213  199.141   6.4967  189.831   6.8730  140.929   2.3050  137.564   2.4981 3.365616 3.399029 
1 1 1   12   11   29 o   59.646   3.1593   35.859   3.7428   36.622   5.6593   35.266   4.9900   60.176   4.7023   59.116   4.2205 1.059513 6.318589 
1 1 1   12   11   30 o  167.887   1.7746  282.816   5.9235  282.674   7.9554  282.994   8.8738  167.871   2.3695  167.904   2.6425 -0.3237915E-01 3.549299 
1 1 1   12   11   31 o   23.286   5.4666   5.3529   3.2100   1.0006   5.3498   7.8015   4.0127   19.534   8.1712   27.038   7.2642 -7.504402 10.93328 
1 1 1   12   11   32 o   76.176   2.0263   58.427   3.0809   56.399   4.4506   60.293   4.2691   74.890   2.9715   77.462   2.7556 -2.572670 4.052515 
1 1 1   12   11   33 o   78.892   1.9879   62.663   3.1310   59.631   4.4847   65.547   4.3732   77.013   2.9117   80.772   2.7072 -3.759018 3.975755 
1 1 1   12   11   34 o   69.983   2.1807   49.217   3.0501   51.708   4.3983   46.909   4.2334   71.690   3.0676   68.277   3.1002 3.412117 4.361331 
1 1 1   12   11   35 o   95.912   1.7525   92.383   3.3576   92.306   4.8694   92.452   4.6359   95.864   2.5397   95.960   2.4155 -0.9610748E-01 3.505006 
1 1 1   12   11   36 o  137.257   1.5856  188.846   4.3498  180.838   6.0286  197.542   6.2824  134.225   2.2457  140.289   2.2391 -6.063812 3.171228 
1 1 1   12   11   37 o   64.675   2.3009   42.200   2.9750   41.308   4.2384   43.067   4.1767   63.992   3.3117   65.359   3.1952 -1.367851 4.601797 
1 1 1   12   11   38 o   24.166   5.3570   6.1033   2.8987   5.2175   4.1309   6.9625   4.0685   22.816   7.6624   25.515   7.4884 -2.698908 10.71394 
1 1 1   12   11   39 o   15.621   4.7405  -0.9689   2.8307  -4.0070   4.0050   2.0638   4.0014   12.893   6.0534   18.348   7.2969 -5.454811 9.480976 
1 1 1   12   11   40 o   37.272   3.8729   14.289   2.8869   14.418   4.1002   14.162   4.0654   37.439   5.4758   37.104   5.4784 0.3347702 7.745812 
1 1 1   12   11   41 f   15.086   4.5859  -1.8444   2.7914  -6.2519   3.9724   2.4551   3.9234   11.528   5.5799   18.644   7.2793 -7.115574 9.171853 
1 1 1   12   11   42 o   13.277   4.3646  -3.3711   2.8244  -2.7190   4.0745  -3.9742   3.9186   13.874   6.3762   12.680   5.9619 1.193993 8.729293 
1 1 1   12   11   43 o   90.906   1.8074   83.242   3.2860   82.738   4.6300   83.753   4.6645   90.630   2.5543   91.183   2.5578 -0.5530930 3.614818 
1 1 1   12   11   44 o   40.391   3.8376   17.223   2.9149   22.797   4.2142   12.110   4.0360   47.206   4.4636   33.575   6.2439 13.63190 7.675242 
1 1 1   12   11   45 f   40.244   3.5474   16.709   2.8507   16.271   4.1139   17.114   3.9538   39.696   5.1817   40.792   4.8463 -1.095623 7.094852 
1 1 1   12   11   46 o   46.617   3.2257   22.316   2.9974   24.773   4.2973   19.987   4.1829   49.167   4.3701   44.068   4.7459 5.098736 6.451499 
1 1 1   12   11   47 o   38.400   3.9101   15.336   3.0029   15.399   4.2519   15.273   4.2416   38.480   5.5249   38.319   5.5345 0.1602249 7.820190 
1 1 1   12   11   48 o   58.050   2.6984   34.321   3.1305   36.203   4.4777   32.520   4.3784   59.624   3.7550   56.476   3.8764 3.147640 5.396842 
1 1 1   12   11   49 o   66.521   2.4083   44.942   3.2028   45.794   4.6088   44.146   4.4541   67.122   3.4332   65.920   3.3784 1.202248 4.816676 
1 1 1   12   11   50 o   22.188   5.3008   4.1363   3.1683  -0.2478   4.4038   8.8408   4.5618   16.358   7.1397   28.018   7.8370 -11.65960 10.60161 
1 1 1   12   11   51 f   26.257   5.4647   7.5491   3.2246   10.646   4.5496   4.4226   4.5712   30.830   7.4505   21.684   7.9964 9.146715 10.92939 
1 1 1   12   11   52 o   21.752   5.6675   4.3869   3.2796   5.2766   4.5506   3.4255   4.7308   22.839   8.0213   20.665   8.0087 2.173740 11.33494 
1 1 1   12   11   53 o   87.557   2.1120   77.763   3.6920   82.120   5.1856   73.285   5.2576   90.087   2.8781   85.026   3.0918 5.060722 4.224023 
1 1 1   12   11   54 o   29.517   5.5883   9.8229   3.4515   6.9806   4.8299   12.789   4.9340   25.258   8.2853   33.776   7.5012 -8.518578 11.17652 
1 1 1   12   11   55 o   45.087   4.0549   21.448   3.6432   22.549   5.0408   20.244   5.2716   46.417   5.4299   43.757   6.0236 2.659554 8.109743 
1 1 1   12   11   56 o   27.437   5.8610   8.4904   3.6925   11.930   5.1493   4.8492   5.2980   32.223   8.0136   22.651   8.5550 9.572388 11.72204 
1 1 1   12   11   57 o   39.909   4.9905   17.815   3.7720   11.262   5.2644   24.728   5.4072   31.292   8.2813   48.526   5.5715 -17.23369 9.981062 
1 1 1   12   11   58 o   38.977   5.1260   16.743   3.9048   15.001   5.5109   18.500   5.5336   36.405   7.7947   41.548   6.6592 -5.143013 10.25191 
1 1 1   12   11   59 o   20.564   5.9737   2.5642   3.9560   1.6342   5.5837   3.5016   5.6057   19.669   8.2936   21.458   8.5998 -1.789206 11.94735 
1 1 1   12   11   60 o   48.534   4.3046   25.074   4.1757   24.854   5.7916   25.313   6.0260   48.360   5.9880   48.708   6.1858 -0.3485336 8.609297 
1 1 1   12   11   61 o   54.101   3.9739   30.847   4.2898   28.204   5.8775   33.861   6.2755   51.590   5.6964   56.613   5.5424 -5.023285 7.947835 
1 1 1   12   11   62 o   33.553   6.3474   13.412   4.3769   15.136   6.1055   11.589   6.2779   35.938   8.5972   31.168   9.3406 4.769770 12.69483 
1 1 1   12   11   63 f   95.211   2.9052   93.972   5.5210  102.291   7.9284   86.140   7.6927   99.399   3.9882   91.024   4.2256 8.374496 5.810471 
1 1 1   12   11   64 o   53.946   7.3335   37.144   7.5880   37.419   11.308   36.919   10.234   53.461   10.953   54.431   9.7544 -0.9705086 14.66702 
1 1 1   12   11   65 o   28.605   8.7946   7.6122   9.4653   10.784   13.399   4.4535   13.373   30.223   12.801   26.988   12.063 3.234411 17.58922 
1 1 1   12   11   66 o   30.836   13.177   0.0000   0.0000  ?   ?    12.859   14.420  ?   ?    30.836   13.177      ?      ? 
1 1 1   12   11   67 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   12    0 o   29.844   8.5567   12.901   5.1690   14.966   6.8610   10.190   7.8608   33.815   11.383   25.874   12.778 0.000000 0.000000 
1 1 1   12   12    1 o  127.637   1.9208  161.936   4.8814  145.096   6.5677  182.721   7.2964  120.286   2.7301  134.987   2.7026 -14.70154 3.841521 
1 1 1   12   12    2 o  179.289   1.8249  319.996   6.4235  333.857   10.195  310.872   8.2718  182.447   2.7940  176.131   2.3482 6.315948 3.649749 
1 1 1   12   12    3 o   82.811   3.2225   68.679   5.2057   91.572   7.7424   49.791   7.0326   95.395   4.0581   70.228   5.0070 25.16670 6.444977 
1 1 1   12   12    4 f  198.024   1.7620  393.062   6.9783  391.393   9.8477  394.745   9.8899  197.602   2.4918  198.446   2.4918 -0.8443604 3.523974 
1 1 1   12   12    5 f  113.648   1.8209  129.969   4.0591  126.972   6.3600  132.028   5.2725  112.509   2.8264  114.787   2.2966 -2.277985 3.641891 
1 1 1   12   12    6 o   90.953   1.8179   82.933   3.3068   83.235   4.7016   82.637   4.6518   91.116   2.5800   90.790   2.5619 0.3258820 3.635876 
1 1 1   12   12    7 o   46.256   3.2020   21.567   2.9571   23.286   4.2234   19.914   4.1417   48.075   4.3925   44.438   4.6602 3.637272 6.404012 
1 1 1   12   12    8 o   77.434   2.0307   60.163   3.1445   59.105   4.4524   61.216   4.4414   76.753   2.9005   78.116   2.8428 -1.363609 4.061366 
1 1 1   12   12    9 o   77.589   2.2358   61.107   3.3963   56.898   5.2751   64.087   4.4386   75.246   3.5052   79.932   2.7765 -4.685478 4.471660 
1 1 1   12   12   10 o  142.844   1.5835  204.442   4.5231  205.317   6.4598  203.600   6.3354  143.141   2.2564  142.546   2.2222 0.5952148 3.166984 
1 1 1   12   12   11 o   72.759   2.5102   53.708   3.6156   45.945   5.1933   61.011   5.0369   67.577   3.8425   77.942   3.2312 -10.36462 5.020478 
1 1 1   12   12   12 o  167.556   1.6364  281.268   5.4815  285.316   7.8844  277.480   7.6262  168.719   2.3365  166.393   2.2916 2.325775 3.272758 
1 1 1   12   12   13 o   78.997   2.2474   64.041   3.4581   55.421   5.3147   70.370   4.5539   74.240   3.5794   83.754   2.7186 -9.513306 4.494747 
1 1 1   12   12   14 o   87.125   1.8705   76.091   3.2582   78.080   4.6871   74.231   4.5323   88.225   2.6563   86.025   2.6343 2.199806 3.741042 
1 1 1   12   12   15 o   72.413   2.1563   52.743   3.1164   49.059   4.4212   56.382   4.3936   69.884   3.1632   74.942   2.9313 -5.058075 4.312630 
1 1 1   12   12   16 f   52.494   2.8809   27.872   3.0119   25.255   4.2963   30.402   4.2236   50.039   4.2929   54.949   3.8432 -4.909328 5.761900 
1 1 1   12   12   17 o   38.725   3.8391   15.212   2.9722   15.088   4.2546   15.330   4.1539   38.563   5.5164   38.888   5.3408 -0.3256340 7.678250 
1 1 1   12   12   18 o   83.780   1.9604   70.521   3.2815   67.285   4.6625   73.697   4.6192   81.865   2.8477   85.694   2.6951 -3.829475 3.920853 
1 1 1   12   12   19 o  119.988   1.6302  144.389   3.9103  142.999   5.5986  145.713   5.4639  119.419   2.3441  120.558   2.2661 -1.138840 3.260356 
1 1 1   12   12   20 o   94.071   1.8025   88.746   3.3879   89.571   4.9123   87.996   4.6787   94.482   2.5996   93.660   2.4977 0.8221359 3.605055 
1 1 1   12   12   21 o  126.566   1.5992  160.628   4.0461  159.721   5.8036  161.486   5.6439  126.213   2.2991  126.920   2.2234 -0.7063751 3.198355 
1 1 1   12   12   22 f   61.091   2.4819   37.539   3.0286   37.873   4.4030   37.240   4.1724   61.339   3.5891   60.842   3.4289 0.4974861 4.963714 
1 1 1   12   12   23 o   63.517   2.4311   40.657   3.0838   38.991   4.4196   42.237   4.3049   62.235   3.5508   64.800   3.3217 -2.565727 4.862258 
1 1 1   12   12   24 o   50.817   2.9821   26.239   3.0115   23.406   4.3258   28.905   4.1951   48.104   4.4963   53.530   3.9185 -5.426350 5.964180 
1 1 1   12   12   25 o   54.050   2.8372   29.455   3.0644   31.146   4.4280   27.901   4.2452   55.540   3.9863   52.561   4.0384 2.979244 5.674452 
1 1 1   12   12   26 o   73.452   2.1741   54.316   3.1907   53.237   4.5894   55.325   4.4389   72.734   3.1549   74.171   2.9924 -1.436218 4.348292 
1 1 1   12   12   27 o  100.831   1.7612  102.124   3.5461   94.944   4.9890  109.456   5.0413   97.234   2.5654  104.427   2.4138 -7.192215 3.522481 
1 1 1   12   12   28 o   35.728   4.2359   13.225   2.9465   15.094   4.2647   11.518   4.0757   38.472   5.5426   32.983   6.4072 5.489254 8.471835 
1 1 1   12   12   29 o   34.885   4.4588   12.883   3.0032   10.416   4.3193   15.192   4.1785   31.168   7.0874   38.602   5.4123 -7.434530 8.917572 
1 1 1   12   12   30 o  130.592   1.7515  171.583   4.5576  175.113   6.2207  167.493   6.6965  132.072   2.3550  129.113   2.5933 2.959274 3.503034 
1 1 1   12   12   31 o  102.743   1.7673  106.109   3.6298  103.209   5.1622  108.945   5.1050  101.344   2.5468  104.141   2.4510 -2.796646 3.534658 
1 1 1   12   12   32 o   84.957   2.0032   72.751   3.3947   66.566   4.7924   78.979   4.8094   81.305   2.9472   88.609   2.7138 -7.303772 4.006332 
1 1 1   12   12   33 o  149.087   1.7660  223.346   5.2290  222.621   6.9892  224.268   7.8805  148.858   2.3476  149.316   2.6389 -0.4583588 3.531989 
1 1 1   12   12   34 o   75.506   2.2920   56.966   3.4300   47.181   4.6251   68.924   5.1132   68.342   3.3838   82.671   3.0925 -14.32832 4.584036 
1 1 1   12   12   35 o   74.757   2.2303   56.388   3.3315   56.800   4.8257   56.013   4.6049   75.003   3.2170   74.510   3.0901 0.4933777 4.460672 
1 1 1   12   12   36 o   47.162   3.3664   22.790   3.1685   21.681   4.5517   23.832   4.4135   46.005   4.9469   48.319   4.5670 -2.313591 6.732747 
1 1 1   12   12   37 o   41.288   3.8446   17.556   3.1725   18.339   4.5844   16.837   4.3948   42.170   5.4357   40.405   5.4384 1.764214 7.689130 
1 1 1   12   12   38 o   68.184   2.4680   47.182   3.3603   45.281   4.8200   48.980   4.6872   66.815   3.6070   69.552   3.3695 -2.737419 4.935987 
1 1 1   12   12   39 o   67.098   2.5299   45.876   3.3778   41.294   4.8305   50.260   4.7251   63.747   3.7888   70.449   3.3536 -6.702099 5.059817 
1 1 1   12   12   40 o   33.715   4.9545   12.439   3.2291   11.634   4.6778   13.172   4.4630   32.517   7.3629   34.912   6.6313 -2.395920 9.908953 
1 1 1   12   12   41 o   58.433   2.8304   34.817   3.3067   34.554   4.7287   35.069   4.6257   58.200   4.0624   58.667   3.9424 -0.4663773 5.660890 
1 1 1   12   12   42 o   60.551   2.7414   37.502   3.3082   34.760   4.7495   40.085   4.6105   58.335   4.0709   62.767   3.6728 -4.431698 5.482811 
1 1 1   12   12   43 o   23.219   5.6326   5.4505   3.1788   6.7908   4.6088   4.2343   4.3903   25.072   8.0887   21.366   7.8408 3.706142 11.26518 
1 1 1   12   12   44 o   19.575   5.3658   2.2967   3.2098  -0.8580   4.5972   5.2976   4.4837   16.265   7.1874   22.886   7.9693 -6.621716 10.73166 
1 1 1   12   12   45 o   85.265   2.0659   73.497   3.5217   75.937   5.0555   71.196   4.9085   86.641   2.9175   83.890   2.9256 2.751038 4.131703 
1 1 1   12   12   46 o   64.053   2.6048   41.811   3.3332   44.596   4.7789   39.172   4.6515   66.153   3.6120   61.953   3.7541 4.199535 5.209569 
1 1 1   12   12   47 o   86.008   2.0917   74.713   3.5918   80.977   5.2307   69.124   4.9410   89.422   2.9247   82.594   2.9911 6.827400 4.183387 
1 1 1   12   12   48 o   34.055   4.8438   12.666   3.2325   15.778   4.6117   9.6597   4.5324   38.764   5.9485   29.346   7.6463 9.417826 9.687631 
1 1 1   12   12   49 o   41.895   3.9831   18.290   3.3195   20.936   4.8067   15.876   4.5899   44.872   5.3560   38.918   5.8969 5.954597 7.966166 
1 1 1   12   12   50 o   26.848   5.5651   7.8730   3.3789   4.3131   4.7596   11.490   4.7975   21.715   8.1293   31.980   7.6022 -10.26429 11.13012 
1 1 1   12   12   51 o   61.659   2.8897   39.061   3.5532   42.374   5.0215   35.740   5.0284   64.350   3.9017   58.968   4.2636 5.381546 5.779418 
1 1 1   12   12   52 o   64.767   2.8542   43.050   3.6971   42.952   5.2027   43.150   5.2545   64.699   4.0207   64.835   4.0522 -0.1359863 5.708490 
1 1 1   12   12   53 o   53.763   3.4645   30.316   3.6848   34.900   5.1770   25.609   5.2461   58.098   4.4554   49.428   5.3067 8.669228 6.929054 
1 1 1   12   12   54 o   32.020   5.7476   11.748   3.7483   8.9770   5.2651   14.597   5.3376   28.047   8.5841   35.992   7.6453 -7.945097 11.49513 
1 1 1   12   12   55 o   35.383   5.5016   14.144   3.8944   17.815   5.4986   10.449   5.5165   40.722   6.7515   30.044   8.6885 10.67779 11.00329 
1 1 1   12   12   56 o   52.629   3.8654   29.195   4.0509   32.335   5.7483   26.096   5.7095   55.583   5.1709   49.675   5.7468 5.908615 7.730721 
1 1 1   12   12   57 o   64.654   3.2806   43.381   4.2368   43.514   5.8541   43.235   6.1395   64.820   4.5156   64.488   4.7602 0.3315659 6.561299 
1 1 1   12   12   58 o   24.157   6.3308   5.6371   4.2319   8.5838   5.9195   2.5566   6.0525   27.334   9.1724   20.980   8.7283 6.354273 12.66157 
1 1 1   12   12   59 o   34.671   6.2930   14.344   4.4455   16.959   6.1816   11.544   6.3976   38.266   8.3099   31.076   9.4527 7.190435 12.58604 
1 1 1   12   12   60 o   81.862   2.9876   69.622   4.8849   71.306   6.7930   67.818   7.0297   82.980   4.0931   80.744   4.3531 2.236412 5.975221 
1 1 1   12   12   61 o   47.838   7.8403   30.523   7.3579   30.597   10.592   30.453   10.229   47.672   11.272   48.005   10.900 -0.3329201 15.68068 
1 1 1   12   12   62 o   47.786   7.8829   29.848   7.3968   34.264   10.991   26.191  10.0000   51.241   11.040   44.331   11.255 6.910843 15.76577 
1 1 1   12   12   63 o   30.016   9.2267   9.7361   10.979   18.291   14.754  -0.8795   16.436   34.007   13.819   26.026   12.229 7.981604 18.45335 
1 1 1   12   12   64 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   13    0 o   11.985   5.6940  -4.5135   3.7072   2.6761   5.8558  -9.3225   4.7892   16.143   9.8400   7.8268   5.7324 0.000000 0.000000 
1 1 1   12   13    1 o   21.955   5.1537   4.7227   2.6435   5.0671   3.7348   4.3770   3.7423   22.497   7.2838   21.412   7.2931 1.085327 10.30742 
1 1 1   12   13    2 o   32.092   4.3407   10.831   2.6828   10.414   3.8007   11.246   3.7876   31.439   6.2667   32.744   6.0078 -1.305668 8.681309 
1 1 1   12   13    3 o   82.612   1.8013   68.465   2.9760   69.398   4.2252   67.546   4.1924   83.172   2.5400   82.052   2.5547 1.119324 3.602542 
1 1 1   12   13    4 o   95.460   1.6644   91.381   3.1775   91.106   4.5104   91.653   4.4771   95.316   2.3660   95.604   2.3415 -0.2886658 3.328755 
1 1 1   12   13    5 o  104.496   1.5832  109.455   3.3085  110.572   4.7117  108.369   4.6467  105.021   2.2432  103.971   2.2346 1.049980 3.166323 
1 1 1   12   13    6 o   66.075   2.1206   43.849   2.8011   45.750   3.9901   42.003   3.9331   67.491   2.9561   64.660   3.0413 2.830734 4.241221 
1 1 1   12   13    7 o   82.560   1.7940   68.399   2.9610   67.681   4.2356   69.085   4.1410   82.132   2.5785   82.988   2.4949 -0.8562851 3.587973 
1 1 1   12   13    8 o   55.705   2.5018   31.198   2.7858   32.092   4.0183   30.371   3.8656   56.471   3.5578   54.939   3.5181 1.531216 5.003507 
1 1 1   12   13    9 o  100.569   1.6278  101.498   3.2708   96.558   4.6383  106.384   4.6131   98.126   2.3635  103.012   2.2391 -4.886635 3.255684 
1 1 1   12   13   10 o  107.609   1.6011  116.122   3.4453  114.369   4.8939  117.845   4.8511  106.801   2.2911  108.418   2.2372 -1.617317 3.202257 
1 1 1   12   13   11 o   44.656   3.5817   21.273   3.0237   15.834   4.7115   25.083   3.9429   39.430   5.9745   49.882   3.9522 -10.45251 7.163435 
1 1 1   12   13   12 o   47.833   2.9606   23.286   2.8036   19.789   4.0060   26.643   3.9250   44.246   4.5270   51.419   3.8166 -7.173294 5.921197 
1 1 1   12   13   13 o  116.449   1.5688  135.869   3.6518  138.837   5.2712  133.130   5.0638  117.668   2.2399  115.230   2.1973 2.437569 3.137655 
1 1 1   12   13   14 o  141.732   1.5540  201.452   4.4045  199.749   6.2616  203.120   6.1967  141.135   2.2183  142.329   2.1769 -1.193375 3.108008 
1 1 1   12   13   15 o   94.735   1.6921   90.082   3.2045   89.003   4.5893   91.109   4.4764   94.176   2.4366   95.295   2.3487 -1.119583 3.384269 
1 1 1   12   13   16 o   68.206   2.1388   46.720   2.9155   48.491   4.2227   45.107   4.0302   69.438   3.0406   66.975   3.0087 2.462654 4.277608 
1 1 1   12   13   17 o   49.616   3.1213   25.074   3.0706   26.341   4.1476   23.539   4.5676   51.058   4.0617   48.175   4.7406 2.882172 6.242666 
1 1 1   12   13   18 o  137.948   1.5612  190.941   4.3055  184.480   6.0881  197.406   6.0899  135.605   2.2448  140.290   2.1705 -4.684769 3.122477 
1 1 1   12   13   19 o  140.522   1.5617  198.127   4.3880  193.766   6.2213  202.443   6.1899  138.977   2.2382  142.067   2.1785 -3.089813 3.123399 
1 1 1   12   13   20 o   73.932   2.4554   55.317   3.6054   52.821   5.3534   57.389   4.8773   72.361   3.6991   75.503   3.2299 -3.142021 4.910747 
1 1 1   12   13   21 o  103.269   1.6809  107.055   3.4698  106.613   4.9870  107.469   4.8307  103.056   2.4196  103.483   2.3341 -0.4268723 3.361873 
1 1 1   12   13   22 o   26.082   5.0204   7.0088   3.1230   12.132   4.2708   1.1208   4.5785   33.811   6.5494   18.353   7.6106 15.45827 10.04071 
1 1 1   12   13   23 o  123.356   1.6249  152.689   4.0057  153.966   5.7905  151.518   5.5472  123.842   2.3378  122.869   2.2573 0.9723358 3.249784 
1 1 1   12   13   24 o   88.681   2.0349   79.412   3.5954   83.699   4.9658   74.689   5.2126   91.234   2.7214   86.128   3.0261 5.106331 4.069813 
1 1 1   12   13   25 o  109.429   1.7929  119.858   3.9019  124.855   5.8844  115.936   5.2127  111.433   2.6403  107.425   2.4262 4.007950 3.585804 
1 1 1   12   13   26 o  135.958   1.6450  185.568   4.4711  178.227   6.2496  193.264   6.3992  133.200   2.3460  138.716   2.3066 -5.515930 3.289953 
1 1 1   12   13   27 o  123.108   1.6964  152.368   4.1739  150.356   5.9916  154.265   5.8179  122.305   2.4494  123.911   2.3476 -1.605698 3.392781 
1 1 1   12   13   28 o  116.989   1.7248  137.703   4.0323  133.092   5.7498  142.166   5.6564  115.045   2.4989  118.934   2.3780 -3.888138 3.449551 
1 1 1   12   13   29 o   90.771   1.9721   83.090   3.5752   78.490   5.0764   87.617   5.0361   88.255   2.8760   93.288   2.6992 -5.032677 3.944239 
1 1 1   12   13   30 o   82.786   2.1343   69.131   3.5293   69.458   5.1283   68.837   4.8645   82.954   3.0911   82.618   2.9440 0.3360596 4.268676 
1 1 1   12   13   31 o   89.567   2.0468   80.947   3.6651   79.429   5.2217   82.420   5.1456   88.726   2.9426   90.407   2.8458 -1.681503 4.093562 
1 1 1   12   13   32 o   34.770   4.9496   13.115   3.3197   13.327   4.7778   12.917   4.6160   35.024   7.0683   34.517   6.9306 0.5075989 9.899251 
1 1 1   12   13   33 o   80.613   2.2514   65.812   3.6215   64.068   5.2606   67.383   4.9930   79.561   3.3060   81.664   3.0570 -2.103264 4.502778 
1 1 1   12   13   34 o   21.705   5.7282   4.0796   3.3778   2.8440   4.8625   5.2318   4.6957   20.338   8.0578   23.072   8.1437 -2.734049 11.45633 
1 1 1   12   13   35 o   31.085   5.3838   10.867   3.3938   7.6333   4.9287   13.783   4.6799   26.502   8.3450   35.667   6.8046 -9.164843 10.76765 
1 1 1   12   13   36 o   56.845   3.1043   33.313   3.5015   29.891   5.0865   36.396   4.8274   53.950   4.7141   59.741   4.0403 -5.791016 6.208603 
1 1 1   12   13   37 o   24.065   5.8252   5.8248   3.4330   7.8320   4.9711   3.9947   4.7467   26.690   8.3762   21.440   8.0977 5.250383 11.65045 
1 1 1   12   13   38 o   63.766   2.8150   41.777   3.5650   38.173   5.1990   44.976   4.8978   61.060   4.2573   66.473   3.6841 -5.413200 5.630013 
1 1 1   12   13   39 o   40.905   4.4513   18.102   3.4771   14.729   5.0547   21.132   4.7906   36.658   7.1495   45.152   5.3049 -8.494911 8.902669 
1 1 1   12   13   40 o   49.725   3.6628   25.735   3.6199   22.974   5.1873   28.356   5.0539   46.997   5.5188   52.453   4.8175 -5.456806 7.325664 
1 1 1   12   13   41 o   67.943   2.6700   47.186   3.6202   44.647   5.1909   49.589   5.0515   66.106   3.9262   69.780   3.6196 -3.673714 5.340097 
1 1 1   12   13   42 o   26.186   5.7362   7.5399   3.3140   8.7717   4.8952   6.4978   4.5027   27.889   8.2233   24.483   7.9998 3.406420 11.47250 
1 1 1   12   13   43 o   37.975   4.4024   15.355   3.2648   17.061   4.7874   13.872   4.4638   40.268   5.9444   35.682   6.4953 4.586300 8.804831 
1 1 1   12   13   44 o  101.285   1.9335  103.754   3.9117  101.595   5.6405  105.754   5.4294  100.238   2.8135  102.332   2.6528 -2.093597 3.866971 
1 1 1   12   13   45 o   40.522   4.2958   17.438   3.3709   20.555   4.8787   14.591   4.6630   44.417   5.4919   36.626   6.6072 7.790936 8.591655 
1 1 1   12   13   46 f   72.596   2.4437   53.634   3.5467   53.341   5.0776   53.913   4.9561   72.384   3.5074   72.809   3.4035 -0.4249802 4.887358 
1 1 1   12   13   47 o   19.811   5.5736   2.6173   3.3777   0.8643   4.8760   4.2345   4.6834   18.113   7.6988   21.509   8.0616 -3.396418 11.14726 
1 1 1   12   13   48 o   60.143   2.9635   37.167   3.5624   37.568   5.1402   36.797   4.9417   60.430   4.2530   59.855   4.1281 0.5746117 5.926991 
1 1 1   12   13   49 o   34.339   5.3488   13.340   3.5765   14.119   5.1171   12.596   5.0007   35.383   7.4637   33.294   7.6638 2.088657 10.69765 
1 1 1   12   13   50 o   28.452   6.0097   9.2553   3.7026   10.659   5.2765   7.8933   5.1970   30.396   8.4037   26.508   8.5931 3.888180 12.01936 
1 1 1   12   13   51 o   28.991   6.0755   9.6448   3.7784   10.133   5.3183   9.1477   5.3689   29.686   8.5135   28.295   8.6700 1.390663 12.15108 
1 1 1   12   13   52 o   42.899   4.6360   19.777   3.9722   18.960   5.6726   20.564   5.5639   41.934   6.7638   43.865   6.3421 -1.931271 9.272098 
1 1 1   12   13   53 o   35.905   5.7594   14.841   4.0707   18.219   5.8491   11.668   5.6689   40.245   7.5455   31.565   8.7034 8.679363 11.51889 
1 1 1   12   13   54 o   62.733   3.3951   40.996   4.2539   43.503   6.0283   38.510   6.0035   64.718   4.6574   60.749   4.9412 3.968994 6.790243 
1 1 1   12   13   55 f   22.061   6.0183   2.8097   4.2526  -3.1654   6.0850   8.5138   5.9454   16.873   7.7703   27.250   9.1925 -10.37714 12.03659 
1 1 1   12   13   56 o   38.440   5.8671   17.160   4.3963   20.604   6.2886   13.869   6.1483   42.685   7.6428   34.195   8.9037 8.489365 11.73411 
1 1 1   12   13   57 o   37.731   8.9231   20.634   8.0098   22.645   10.651   18.017   12.151   40.180   12.192   35.282   13.032 4.897369 17.84624 
1 1 1   12   13   58 o   27.276   8.4103   6.4882   8.5499   6.8054   10.963   5.9957   13.660   26.902   11.493   27.650   12.282 -0.7479553 16.82056 
1 1 1   12   13   59 o   26.161   8.3462   2.9246   8.9925   2.4318   11.310   3.7716   14.827   24.876   11.107   27.446   12.460 -2.569904 16.69234 
1 1 1   12   13   60 o   25.289   7.9370   4.4836   7.3957   6.0540   8.3122  -1.4827   16.202   24.882   10.282   25.695   12.094 -0.8127041 15.87398 
1 1 1   12   13   61 o   28.507   12.299   8.9818   12.779   8.9818   12.779  ?   ?    28.507   12.299  ?   ?       ?      ? 
1 1 1   12   14    0 o   34.081   6.1810   13.874   3.4986   13.806   5.8948   13.911   4.3469   32.865   10.258   35.298   6.8988 0.000000 0.000000 
1 1 1   12   14    1 o   37.416   3.2566   14.187   2.4356   13.552   3.4160   14.844   3.4737   36.556   4.6722   38.275   4.5379 -1.718410 6.513196 
1 1 1   12   14    2 o   33.804   4.1372   12.643   2.5949   8.1834   3.9051   16.170   3.4724   27.640   7.0425   39.968   4.3439 -12.32797 8.274444 
1 1 1   12   14    3 o   93.482   1.5484   87.664   2.8947   87.374   4.1147   87.948   4.0730   93.327   2.2045   93.637   2.1749 -0.3098450 3.096748 
1 1 1   12   14    4 o   97.894   1.5214   95.973   2.9763  100.677   4.3060   91.671   4.1186  100.188   2.1490   95.601   2.1541 4.586807 3.042718 
1 1 1   12   14    5 o   47.917   2.5489   23.139   2.4401   24.668   3.4982   21.690   3.4054   49.465   3.5361   46.368   3.6721 3.096642 5.097834 
1 1 1   12   14    6 o   43.504   2.8010   19.126   2.4364   18.671   3.4533   19.577   3.4380   42.982   4.0171   44.026   3.9045 -1.043659 5.602020 
1 1 1   12   14    7 o   47.303   2.6271   22.657   2.4637   19.033   3.4502   26.428   3.5191   43.400   3.9749   51.207   3.4362 -7.807503 5.254226 
1 1 1   12   14    8 o   27.417   4.4891   8.0182   2.4162   7.5241   3.3958   8.5249   3.4387   26.541   6.4511   28.294   6.2442 -1.752195 8.978147 
1 1 1   12   14    9 o   58.197   2.1630   34.071   2.5171   34.931   3.6024   33.252   3.5185   58.914   3.0574   57.480   3.0606 1.433598 4.326050 
1 1 1   12   14   10 o   67.305   1.9513   45.491   2.6244   48.281   3.7748   42.880   3.6511   69.305   2.7233   65.305   2.7954 4.000221 3.902660 
1 1 1   12   14   11 f   54.323   2.3769   29.748   2.5823   29.415   3.6457   30.083   3.6583   54.016   3.3746   54.630   3.3483 -0.6131477 4.753825 
1 1 1   12   14   12 o   52.171   2.4818   27.565   2.5787   24.995   3.6794   30.046   3.6150   49.746   3.6982   54.595   3.3107 -4.849026 4.963619 
1 1 1   12   14   13 o   71.025   1.9340   50.784   2.7443   48.893   3.9208   52.601   3.8425   69.716   2.8120   72.335   2.6561 -2.618706 3.868038 
1 1 1   12   14   14 o  119.973   1.5112  144.477   3.6251  142.263   5.1554  146.641   5.0985  119.058   2.1651  120.888   2.1088 -1.829361 3.022343 
1 1 1   12   14   15 o   58.047   2.9052   33.567   3.2924   24.525   4.3788   45.329   4.9940   49.136   4.4558   66.957   3.7293 -17.82150 5.810497 
1 1 1   12   14   16 o   85.918   1.7845   73.860   3.0580   81.850   4.4872   66.931   4.1786   90.243   2.4862   81.593   2.5606 8.650002 3.569017 
1 1 1   12   14   17 o   65.703   2.4341   43.369   3.1371   44.762   4.9795   42.452   4.0396   66.514   3.7432   64.892   3.1125 1.621941 4.868235 
1 1 1   12   14   18 o   32.053   4.6266   10.977   2.9127   13.826   4.1239   8.1424   4.1144   36.687   5.6205   27.420   7.3506 9.266399 9.253191 
1 1 1   12   14   19 o   76.059   2.0467   58.131   3.1092   62.218   4.5224   54.467   4.2817   78.591   2.8771   73.527   2.9116 5.064598 4.093364 
1 1 1   12   14   20 o   68.047   2.2671   46.740   3.0844   46.618   4.4167   46.857   4.3093   67.951   3.2499   68.143   3.1619 -0.1913300 4.534292 
1 1 1   12   14   21 o   76.047   2.0894   58.257   3.1757   61.392   4.5580   55.300   4.4271   78.041   2.9202   74.053   2.9891 3.987610 4.178819 
1 1 1   12   14   22 o   44.365   3.3604   20.094   2.9801   20.917   4.2977   19.333   4.1359   45.239   4.7500   43.492   4.7548 1.747387 6.720895 
1 1 1   12   14   23 o   55.797   2.7646   31.588   3.0773   34.754   4.4257   28.625   4.2818   58.529   3.7808   53.065   4.0344 5.463722 5.529140 
1 1 1   12   14   24 o   29.114   5.1283   9.2736   2.9741   9.4350   4.3430   9.1311   4.0812   29.323   7.4005   28.905   7.1014 0.4188499 10.25654 
1 1 1   12   14   25 o   34.166   4.6314   12.417   3.0916   14.745   4.4630   10.269   4.2868   37.688   5.9209   30.645   7.1234 7.043537 9.262790 
1 1 1   12   14   26 o   29.099   5.2930   9.2795   3.1005   10.238   4.5337   8.4375   4.2495   30.485   7.4817   27.712   7.4890 2.772274 10.58595 
1 1 1   12   14   27 o   25.099   5.5086   6.7625   3.1086   5.1698   4.4846   8.2357   4.3130   22.826   7.9681   27.372   7.6086 -4.545403 11.01727 
1 1 1   12   14   28 o   36.154   4.5010   13.825   3.1698   15.863   4.6203   12.013   4.3568   39.051   5.9157   33.257   6.7853 5.794380 9.001983 
1 1 1   12   14   29 o   23.221   5.6377   5.4664   3.1623   5.7563   4.5910   5.2047   4.3620   23.689   8.0779   22.753   7.8664 0.9360867 11.27531 
1 1 1   12   14   30 o   33.644   4.8093   12.154   3.1811   14.525   4.6002   9.9809   4.4038   37.251   6.1746   30.037   7.3749 7.213795 9.618519 
1 1 1   12   14   31 o   52.475   3.1926   28.179   3.3404   31.429   4.8531   25.252   4.6047   55.382   4.3815   49.568   4.6448 5.814140 6.385220 
1 1 1   12   14   32 o   41.789   4.0451   18.321   3.3585   16.638   4.8647   19.853   4.6424   39.824   6.1078   43.754   5.3051 -3.930378 8.090099 
1 1 1   12   14   33 f   55.085   3.2219   31.304   3.5278   27.628   5.0170   34.899   4.9615   51.777   4.8449   58.393   4.2484 -6.616138 6.443736 
1 1 1   12   14   34 o   37.139   4.9619   15.214   3.5577   11.390   5.1133   18.803   4.9533   31.844   8.0259   42.433   5.8366 -10.58869 9.923769 
1 1 1   12   14   35 o   19.269   5.4736   1.7159   3.4235  -1.5628   4.9823   4.6485   4.7121   16.362   7.3372   22.176   8.1245 -5.814096 10.94724 
1 1 1   12   14   36 o   15.452   4.9935  -2.5524   3.4538  -3.0258   5.0530  -2.1373   4.7316   15.443   7.0989   15.462   7.0246 -0.1842022E-01 9.986916 
1 1 1   12   14   37 o   27.666   5.7931   8.5898   3.4349   9.5093   4.9995   7.7678   4.7271   28.943   8.2396   26.388   8.1455 2.555128 11.58624 
1 1 1   12   14   38 o   59.871   3.0239   37.024   3.5974   34.065   5.2461   39.651   4.9423   57.491   4.5625   62.251   3.9697 -4.759853 6.047740 
1 1 1   12   14   39 o   50.361   3.5333   26.317   3.5459   25.338   5.1767   27.183   4.8669   49.391   5.2406   51.331   4.7407 -1.940681 7.066654 
1 1 1   12   14   40 o   46.848   3.8125   22.711   3.5629   24.722   5.2658   21.013   4.8386   48.748   5.4011   44.948   5.3824 3.799526 7.625082 
1 1 1   12   14   41 o   25.232   5.9006   6.5639   3.6228   9.7586   5.2158   3.5860   5.0357   29.312   8.4392   21.152   8.2492 8.159813 11.80128 
1 1 1   12   14   42 o   47.613   3.8916   23.700   3.7042   23.941   5.3271   23.475   5.1542   47.822   5.5697   47.404   5.4365 0.4179153 7.783156 
1 1 1   12   14   43 o   25.113   5.8890   6.6964   3.5429   9.0738   5.0648   4.4183   4.9579   28.255   8.3740   21.972   8.2825 6.282883 11.77809 
1 1 1   12   14   44 o   39.033   4.7526   16.632   3.5849   20.011   5.1462   13.447   4.9966   43.499   5.9154   34.567   7.4404 8.931198 9.505293 
1 1 1   12   14   45 o   31.866   5.6209   11.642   3.5739   12.211   5.1057   11.096   5.0042   32.657   7.8934   31.076   8.0046 1.580673 11.24182 
1 1 1   12   14   46 o   58.920   3.1249   35.796   3.6819   36.447   5.2542   35.168   5.1610   59.446   4.4193   58.393   4.4191 1.052372 6.249747 
1 1 1   12   14   47 o   24.141   5.9169   5.9803   3.5841   8.3063   5.1019   3.7141   5.0360   27.098   8.4820   21.185   8.2520 5.913055 11.83388 
1 1 1   12   14   48 o   44.227   4.7411   20.387   4.0963   24.372   6.7258   18.037   5.1647   47.357   7.1012   41.097   6.2835 6.259422 9.482118 
1 1 1   12   14   49 o   30.498   5.9715   10.821   3.7692   10.522   5.3946   11.105   5.2685   30.058   8.5596   30.938   8.3289 -0.8798771 11.94309 
1 1 1   12   14   50 o   49.003   4.0908   25.679   3.9536   21.315   5.6458   29.878   5.5381   44.607   6.3283   53.399   5.1856 -8.791904 8.181551 
1 1 1   12   14   51 o   18.562   5.7219  -0.5238   4.1030  -3.5464   5.6434   2.8654   5.9758   15.955   7.3991   21.168   8.7302 -5.213120 11.44390 
1 1 1   12   14   52 o   36.628   5.9384   15.580   4.2643   14.258   5.9026   17.024   6.1674   34.899   8.5193   38.356   8.2753 -3.456760 11.87681 
1 1 1   12   14   53 o   28.586   7.1569   5.4656   5.3972  -1.0346   6.4948   19.972   9.7025   18.590   8.3555   38.582   11.622 -19.99208 14.31388 
1 1 1   12   14   54 o   40.854   7.3286   19.863   6.1402   11.906   7.6855   33.905   10.210   30.252   10.443   51.456   10.284 -21.20345 14.65725 
1 1 1   12   14   55 o   21.416   6.8873  -0.7497   6.2426  -0.3654   7.7255  -1.4727   10.597   20.324   9.1246   22.509   10.319 -2.185417 13.77452 
1 1 1   12   14   56 o   22.671   7.1536   1.3117   6.6394   4.0851   8.1160  -4.2994   11.544   23.430   9.9449   21.911   10.286 1.518633 14.30726 
1 1 1   12   14   57 o   24.709   7.7559   3.7645   7.3153   4.4318   8.7350   2.1974   13.386   23.912   10.238   25.506   11.653 -1.593924 15.51175 
1 1 1   12   14   58 o   31.847   13.689   14.300   15.722   14.300   15.722  ?   ?    31.847   13.689  ?   ?       ?      ? 
1 1 1   12   15    0 o   38.151   6.9449   22.591   3.8184   11.231   8.3879   25.560   4.2885   26.527   13.184   49.775   4.3721 0.000000 0.000000 
1 1 1   12   15    1 o   97.676   1.5202   95.766   2.9689   98.002   4.2644   93.663   4.1358   98.780   2.1585   96.572   2.1413 2.207901 3.040483 
1 1 1   12   15    2 o   36.513   3.2976   13.616   2.3952   15.459   3.4325   11.866   3.3439   38.963   4.4048   34.063   4.9085 4.899891 6.595119 
1 1 1   12   15    3 o   42.899   2.8194   18.680   2.4189   18.905   3.4273   18.456   3.4143   43.159   3.9706   42.638   4.0038 0.5214043 5.638783 
1 1 1   12   15    4 o   87.172   1.6206   76.353   2.8249   74.407   3.9656   78.358   4.0251   86.042   2.3044   88.302   2.2792 -2.259789 3.241164 
1 1 1   12   15    5 f   77.329   1.7274   60.130   2.6713   60.721   3.8167   59.563   3.7399   77.699   2.4561   76.959   2.4298 0.7396774 3.454898 
1 1 1   12   15    6 o  105.062   1.5065  110.894   3.1649  108.841   4.4953  112.912   4.4565  104.092   2.1593  106.033   2.1015 -1.941238 3.013095 
1 1 1   12   15    7 o   36.941   3.5189   14.105   2.5698   12.918   3.8317   15.075   3.4645   35.437   5.4064   38.445   4.5057 -3.008846 7.037798 
1 1 1   12   15    8 o   34.770   3.5053   12.415   2.4230   10.808   3.4043   14.064   3.4495   32.434   5.2481   37.106   4.6483 -4.672005 7.010602 
1 1 1   12   15    9 o   18.938   4.8621   2.8770   2.4737   1.0268   3.4305   4.8812   3.5705   16.073   6.6193   21.803   7.1237 -5.729918 9.724285 
1 1 1   12   15   10 o   30.468   4.2118   9.9176   2.4741   9.9247   3.4534   9.9102   3.5464   30.503   5.8702   30.433   6.0413 0.6980324E-01 8.423542 
1 1 1   12   15   11 o   38.117   3.3908   14.935   2.5375   11.495   3.5151   18.678   3.6667   33.425   5.2583   42.809   4.2827 -9.384331 6.781622 
1 1 1   12   15   12 o   69.544   1.9997   48.663   2.7774   45.301   3.8340   52.375   4.0290   67.015   2.8605   72.072   2.7951 -5.056892 3.999384 
1 1 1   12   15   13 o   88.682   1.6927   79.131   3.0022   78.257   4.2416   80.009   4.2498   88.188   2.4048   89.175   2.3829 -0.9867783 3.385442 
1 1 1   12   15   14 o   97.079   1.6378   94.787   3.1795   95.358   4.5359   94.235   4.4580   97.363   2.3294   96.795   2.3028 0.5680466 3.275502 
1 1 1   12   15   15 o   78.556   1.8663   62.160   2.9315   60.712   4.0979   63.678   4.1955   77.620   2.6397   79.493   2.6389 -1.873146 3.732550 
1 1 1   12   15   16 o   42.748   3.4315   19.189   2.8608   15.359   4.2151   22.461   3.8955   38.553   5.4667   46.943   4.1491 -8.390797 6.862913 
1 1 1   12   15   17 o   75.234   1.9639   57.140   2.9525   58.700   4.1305   55.509   4.2219   76.302   2.7067   74.166   2.8462 2.135399 3.927745 
1 1 1   12   15   18 o   33.811   4.3026   12.240   2.8150   13.553   3.8463   10.726   4.1310   36.237   5.3071   31.385   6.7739 4.852505 8.605295 
1 1 1   12   15   19 o   40.667   3.7315   17.633   2.8470   22.730   4.0185   12.496   4.0341   47.183   4.2584   34.151   6.1287 13.03251 7.462943 
1 1 1   12   15   20 o   57.181   2.5784   33.212   2.9477   33.332   4.1195   33.085   4.2195   57.299   3.5947   57.062   3.6973 0.2370796 5.156742 
1 1 1   12   15   21 o   97.136   1.7748   95.021   3.4456   90.243   4.8162  100.030   4.9315   94.626   2.5449   99.647   2.4745 -5.020401 3.549569 
1 1 1   12   15   22 o   37.805   3.9690   14.884   2.9946   15.622   4.1810   14.108   4.2913   38.826   5.3842   36.785   5.8329 2.040714 7.938059 
1 1 1   12   15   23 o   66.283   2.4119   44.633   3.1941   46.627   4.4992   42.608   4.5353   67.803   3.3179   64.763   3.5014 3.039772 4.823709 
1 1 1   12   15   24 o   53.928   2.9380   29.744   3.1687   29.501   4.4831   29.986   4.4793   53.702   4.1740   54.153   4.1358 -0.4508057 5.875953 
1 1 1   12   15   25 o   56.967   2.8434   33.146   3.2385   32.836   4.6258   33.445   4.5354   56.687   4.0801   57.246   3.9613 -0.5586739 5.686718 
1 1 1   12   15   26 f   60.981   2.7223   37.968   3.3113   34.892   4.6879   41.030   4.6780   58.463   4.0093   63.498   3.6836 -5.035019 5.444537 
1 1 1   12   15   27 o   51.198   3.2477   26.924   3.3232   28.318   4.7471   25.585   4.6537   52.519   4.5194   49.877   4.6652 2.641769 6.495304 
1 1 1   12   15   28 o   43.117   3.8557   19.271   3.3123   21.733   4.8256   17.078   4.5548   45.766   5.2721   40.467   5.6277 5.298519 7.711435 
1 1 1   12   15   29 o   68.035   2.5641   47.138   3.4884   48.288   4.9768   46.026   4.8911   68.855   3.6140   67.215   3.6384 1.639893 5.128274 
1 1 1   12   15   30 o  102.972   1.9413  107.266   3.9957  103.838   5.6781  110.630   5.6239  101.317   2.8021  104.626   2.6876 -3.308708 3.882683 
1 1 1   12   15   31 o   61.769   2.9335   39.118   3.6232   39.720   5.1908   38.547   5.0596   62.224   4.1710   61.314   4.1260 0.9096069 5.866936 
1 1 1   12   15   32 o   83.107   2.2867   70.156   3.7989   68.441   5.4130   71.821   5.3329   82.081   3.2973   84.134   3.1693 -2.052505 4.573484 
1 1 1   12   15   33 o   43.620   4.0704   19.869   3.5465   21.276   5.1397   18.590   4.9000   45.111   5.6967   42.129   5.8154 2.981842 8.140738 
1 1 1   12   15   34 o   62.009   2.9747   39.609   3.6660   35.357   5.2589   43.629   5.1131   58.652   4.4831   65.365   3.9112 -6.712643 5.949443 
1 1 1   12   15   35 o   84.016   2.3152   71.597   3.8868   73.292   5.6390   70.062   5.3648   84.945   3.3192   83.087   3.2284 1.858398 4.630347 
1 1 1   12   15   36 o   35.002   5.3596   13.690   3.6415   14.804   5.2749   12.676   5.0332   36.426   7.4974   33.579   7.6611 2.846626 10.71929 
1 1 1   12   15   37 o   57.275   3.3458   33.881   3.8162   38.263   5.5104   29.843   5.2901   60.911   4.5234   53.640   4.9312 7.270943 6.691575 
1 1 1   12   15   38 o   62.373   3.0959   40.136   3.8557   38.814   5.5514   41.368   5.3593   61.316   4.5269   63.431   4.2246 -2.114143 6.191889 
1 1 1   12   15   39 o   25.915   6.1280   7.3906   3.7464   8.6663   5.4679   6.2618   5.1433   27.551   8.8026   24.278   8.5277 3.273125 12.25591 
1 1 1   12   15   40 o   33.144   5.6555   12.531   3.7060   13.946   5.4353   11.302   5.0662   34.929   7.9558   31.359   8.0400 3.569662 11.31092 
1 1 1   12   15   41 o   39.767   4.8252   17.319   3.7136   15.990   5.4841   18.444   5.0468   37.792   7.5225   41.742   6.0452 -3.950069 9.650498 
1 1 1   12   15   42 o   22.033   5.5222   3.3781   3.6292  -2.8911   5.2543   9.0979   5.0188   15.817   7.2573   28.250   8.3254 -12.43315 11.04448 
1 1 1   12   15   43 o   23.638   6.1177   5.6522   3.7755   5.4999   5.2393   5.8167   5.4453   23.379   8.5667   23.898   8.7358 -0.5184345 12.23530 
1 1 1   12   15   44 o   36.708   5.2488   15.290   3.7658   18.678   5.2228   11.621   5.4349   41.819   6.2446   31.598   8.4382 10.22069 10.49751 
1 1 1   12   15   45 o   42.392   4.3223   18.799   3.6311   16.325   4.7737   22.195   5.5934   39.150   6.0967   45.634   6.1286 -6.484051 8.644588 
1 1 1   12   15   46 o   26.655   5.3218   7.9821   3.6651   13.893   4.7719  -0.5204   5.7233   35.234   7.0208   18.076   7.9997 17.15713 10.64359 
1 1 1   12   15   47 o   31.667   5.6498   12.233   3.7182   15.405   4.8112   7.5290   5.8588   37.305   6.6911   26.029   9.1054 11.27630 11.29954 
1 1 1   12   15   48 o   46.432   4.4500   24.532   3.7731   29.671   4.9890   17.666   5.7671   53.390   4.6723   39.475   7.5750 13.91443 8.900016 
1 1 1   12   15   49 o   33.349   7.4688   14.460   5.5020   14.598   6.8669   14.213   9.1954   34.067   9.6433   32.631   11.408 1.436272 14.93763 
1 1 1   12   15   50 o   33.350   7.2721   14.898   5.3428   16.107   6.5670   12.532   9.1887   35.978   9.1122   30.722   11.336 5.256271 14.54423 
1 1 1   12   15   51 o   24.566   7.1747   5.1067   5.4025   4.2686   6.5327   6.9199   9.6091   22.544   9.1839   26.588   11.026 -4.044807 14.34944 
1 1 1   12   15   52 o   22.785   7.0291   2.7093   5.7260   2.2228   6.9856   3.7055   9.9961   21.111   9.1003   24.458   10.715 -3.347343 14.05810 
1 1 1   12   15   53 o   36.255   7.9752   17.989   6.1724   17.095   7.5298   19.819   10.777   36.070   10.062   36.439   12.376 -0.3686714 15.95039 
1 1 1   12   15   54 o   24.297   11.385  -2.0306   13.913  -2.0306   13.913  ?   ?    24.297   11.385  ?   ?       ?      ? 
1 1 1   12   16    0 o   10.957   5.2609  -1.4270   3.0715  -1.4349   5.4707  -1.4234   3.7117   12.161   8.1794   9.7535   6.6186 0.000000 0.000000 
1 1 1   12   16    1 o   40.763   2.7113   16.932   2.2086   16.374   3.1492   17.473   3.0982   40.083   3.9284   41.443   3.7379 -1.359970 5.422552 
1 1 1   12   16    2 o   85.416   1.5402   73.360   2.6303   70.657   3.6834   76.173   3.7572   83.807   2.1976   87.025   2.1587 -3.218849 3.080463 
1 1 1   12   16    3 o   37.151   2.9715   14.071   2.2022   12.729   3.0401   15.552   3.1945   35.271   4.3095   39.030   4.0924 -3.758530 5.943021 
1 1 1   12   16    4 o   35.944   3.1013   13.240   2.2277   13.488   3.1081   12.978   3.1945   36.311   4.2798   35.577   4.4895 0.7337608 6.202641 
1 1 1   12   16    5 o   46.838   2.4157   22.327   2.2546   23.245   3.1016   21.298   3.2831   47.897   3.2378   45.780   3.5858 2.117413 4.831316 
1 1 1   12   16    6 o   42.068   2.6823   17.974   2.2537   17.098   3.0904   18.969   3.2937   40.980   3.7706   43.155   3.8161 -2.174984 5.364697 
1 1 1   12   16    7 o   18.249   4.6329   2.9425   2.2222   4.3193   3.0861   1.4597   3.2026   20.398   6.6227   16.101   6.4803 4.297207 9.265821 
1 1 1   12   16    8 o   30.385   3.9524   9.9947   2.3088   12.121   3.1829   7.6332   3.3542   34.340   4.6344   26.429   6.4038 7.911127 7.904813 
1 1 1   12   16    9 o   55.497   2.2124   31.244   2.4512   33.039   3.4433   29.400   3.4903   57.141   3.0130   53.853   3.2406 3.288544 4.424865 
1 1 1   12   16   10 o   30.268   4.1064   9.8278   2.3928   9.0891   3.3038   10.643   3.4703   29.020   5.8973   31.516   5.7159 -2.496264 8.212804 
1 1 1   12   16   11 o   52.645   2.3961   28.137   2.5171   28.178   3.4477   28.090   3.6835   52.714   3.2702   52.577   3.5030 0.1368065 4.792224 
1 1 1   12   16   12 o   84.088   1.7283   71.215   2.9052   69.803   4.0333   72.738   4.1881   83.228   2.4230   84.948   2.4651 -1.720329 3.456553 
1 1 1   12   16   13 o   61.876   2.8857   36.170   3.3893   48.968   6.0813   30.403   4.0821   69.109   4.3997   54.643   3.7352 14.46640 5.771440 
1 1 1   12   16   14 o  109.493   1.6062  120.655   3.5168  117.613   4.9300  123.806   5.0181  108.085   2.2806  110.900   2.2624 -2.815117 3.212458 
1 1 1   12   16   15 o   62.069   2.2397   38.745   2.7700   35.607   3.7299   42.604   4.1363   59.293   3.1454   64.846   3.1893 -5.552998 4.479402 
1 1 1   12   16   16 o   38.063   3.5691   14.856   2.7066   13.547   3.6451   16.464   4.0407   36.212   5.0330   39.914   5.0618 -3.702221 7.138104 
1 1 1   12   16   17 o   38.303   3.5972   15.095   2.7405   14.440   3.6578   15.932   4.1377   37.410   4.8887   39.196   5.2782 -1.785912 7.194358 
1 1 1   12   16   18 o   36.690   3.7931   13.905   2.7747   12.849   3.7515   15.180   4.1229   35.170   5.3334   38.210   5.3950 -3.040443 7.586234 
1 1 1   12   16   19 o   61.688   2.4293   38.916   2.9759   41.245   4.0578   36.205   4.3774   63.769   3.1816   59.607   3.6719 4.162254 4.858545 
1 1 1   12   16   20 o   56.341   2.6206   32.281   2.9444   31.213   3.9899   33.559   4.3631   55.350   3.6042   57.331   3.8052 -1.981281 5.241131 
1 1 1   12   16   21 o   79.246   2.0209   63.514   3.1947   62.962   4.3563   64.157   4.6991   78.906   2.7605   79.587   2.9522 -0.6812668 4.041752 
1 1 1   12   16   22 o   40.815   3.6767   17.311   2.9808   17.174   3.9848   17.485   4.4913   40.723   4.8926   40.907   5.4896 -0.1845169 7.353496 
1 1 1   12   16   23 o   20.617   5.3865   3.8798   2.9834   4.9971   4.0043   2.4857   4.4730   22.014   7.5440   19.221   7.6907 2.793087 10.77306 
1 1 1   12   16   24 o   16.402   5.0324  -0.2320   3.0549  -1.1188   4.0760   0.9046   4.6146   15.010   6.6859   17.794   7.5231 -2.784893 10.06470 
1 1 1   12   16   25 o   54.464   2.9842   30.289   3.2310   29.419   4.3124   31.402   4.8784   53.637   4.0200   55.291   4.4116 -1.654358 5.968443 
1 1 1   12   16   26 o   26.613   5.5203   7.6778   3.1574   5.9029   4.2397   9.8880   4.7312   23.561   7.7626   29.664   7.8508 -6.103765 11.04051 
1 1 1   12   16   27 o   39.700   4.1264   16.502   3.2592   16.377   4.3864   16.655   4.8698   39.624   5.5350   39.776   6.1216 -0.1516762 8.252840 
1 1 1   12   16   28 o   21.148   5.6994   3.7512   3.3314   2.8406   4.4516   4.9104   5.0225   19.604   7.7280   22.691   8.3792 -3.086691 11.39878 
1 1 1   12   16   29 o   46.270   3.6980   22.205   3.4116   19.930   4.6825   24.778   4.9807   43.709   5.3564   48.831   5.1000 -5.121593 7.395974 
1 1 1   12   16   30 o   21.141   5.6453   3.0229   3.5440   7.1075   5.0882  -0.8255   4.9389   25.504   8.5040   16.777   7.4270 8.727953 11.29065 
1 1 1   12   16   31 o   82.637   2.3308   69.437   3.8516   71.195   5.4884   67.731   5.4066   83.675   3.2796   81.600   3.3129 2.075012 4.661643 
1 1 1   12   16   32 f   37.516   5.5160   17.015   4.0219   21.965   5.2570   10.030   6.2454   45.638   5.7594   29.395   9.4093 16.24316 11.03206 
1 1 1   12   16   33 o   78.789   2.7437   63.076   4.2696   60.067   5.5608   67.397   6.6642   76.646   3.6276   80.932   4.1172 -4.285774 5.487324 
1 1 1   12   16   34 o   63.737   3.3175   42.058   4.1748   41.750   5.4790   42.484   6.4462   63.638   4.3049   63.836   5.0490 -0.1985512 6.635071 
1 1 1   12   16   35 o   67.452   2.9498   47.309   3.8544   49.231   4.9411   44.321   6.1602   69.471   3.5562   65.433   4.7072 4.037674 5.899551 
1 1 1   12   16   36 o   46.658   4.1855   23.328   3.7845   24.634   4.8868   21.371   5.9817   48.661   5.0213   44.655   6.6977 4.006336 8.370947 
1 1 1   12   16   37 f   31.678   5.9083   11.094   3.8076   8.2047   4.9270   15.380   5.9997   26.861   8.3209   36.496   8.3902 -9.635283 11.81664 
1 1 1   12   16   38 o   49.655   4.0667   26.722   3.8984   29.430   5.0871   22.868   6.0680   53.199   4.7812   46.111   6.5798 7.087708 8.133469 
1 1 1   12   16   39 o   28.627   6.1391   9.2596   3.7700   8.0168   4.8830   11.094   5.9322   26.547   8.2957   30.708   9.0518 -4.161179 12.27820 
1 1 1   12   16   40 o   21.352   5.8889   3.8622   3.6643   4.9911   4.7829   2.2578   5.7015   22.358   8.1858   20.345   8.4682 2.012901 11.77785 
1 1 1   12   16   41 o   44.904   4.1291   21.708   3.6068   22.884   4.6847   19.995   5.6519   46.769   5.0084   43.039   6.5661 3.730389 8.258168 
1 1 1   12   16   42 o   73.831   3.1825   55.028   4.1318   53.426   4.7854   59.722   8.1898   72.378   3.3058   75.284   5.4393 -2.905945 6.365072 
1 1 1   12   16   43 o   56.826   4.1976   33.922   4.4278   32.987   5.3286   36.007   7.9587   56.236   4.7377   57.417   6.9307 -1.181023 8.395228 
1 1 1   12   16   44 o   43.814   6.3000   24.598   4.9421   27.108   5.9321   18.905   8.9351   50.070   5.9238   37.558   11.121 12.51245 12.60002 
1 1 1   12   16   45 o   49.195   5.6733   28.033   4.9708   27.752   5.9799   28.660   8.9418   50.543   5.9157   47.847   9.6825 2.695686 11.34666 
1 1 1   12   16   46 o   36.931   6.8812   16.941   4.9128   16.538   5.9170   17.837   8.8150   37.369   8.1431   36.492   11.095 0.8772583 13.76250 
1 1 1   12   16   47 o   62.182   4.4022   41.569   5.0683   40.345   6.0919   44.322   9.1353   61.716   4.9354   62.648   7.2909 -0.9321442 8.804308 
1 1 1   12   16   48 o   33.759   6.9500   15.607   5.1097   17.740   6.2287   11.217   8.9351   38.241   8.3737   29.277   11.095 8.963499 13.89995 
1 1 1   12   16   49 o   28.453   12.053   9.3221   11.885   9.3221   11.885  ?   ?    28.453   12.053  ?   ?       ?      ? 
1 1 1   12   17    0 o   11.485   5.3734  -0.3683   3.0934  -2.3011   5.1313   0.7353   3.8772   11.142   7.6324   11.828   7.5658 0.000000 0.000000 
1 1 1   12   17    1 o   36.581   3.0421   13.776   2.2210   14.489   3.1038   13.028   3.1796   37.592   4.1283   35.571   4.4694 2.021614 6.084269 
1 1 1   12   17    2 o   34.577   3.2787   12.340   2.2569   10.860   3.1481   13.904   3.2374   32.392   4.8594   36.763   4.4030 -4.371346 6.557448 
1 1 1   12   17    3 o   69.233   1.8125   48.363   2.5083   47.392   3.4778   49.417   3.6211   68.515   2.5380   69.950   2.5883 -1.435394 3.625004 
1 1 1   12   17    4 o   59.055   2.0450   35.254   2.4133   33.427   3.3448   37.238   3.4855   57.457   2.9107   60.654   2.8733 -3.196365 4.089982 
1 1 1   12   17    5 o   51.503   2.2940   26.870   2.3597   25.678   3.2346   28.227   3.4500   50.291   3.2158   52.714   3.2723 -2.423340 4.588005 
1 1 1   12   17    6 o   48.742   2.4406   24.100   2.3733   23.191   3.2230   25.177   3.5078   47.760   3.3742   49.724   3.5273 -1.964203 4.881273 
1 1 1   12   17    7 o   49.706   2.4256   25.052   2.4075   23.585   3.2984   26.726   3.5221   48.154   3.4249   51.258   3.4357 -3.103928 4.851178 
1 1 1   12   17    8 o   55.465   2.2380   31.231   2.4793   31.691   3.4345   30.731   3.5829   55.915   3.0712   55.015   3.2563 0.8999443 4.476079 
1 1 1   12   17    9 o   37.393   3.3128   14.646   2.4240   17.753   3.3948   11.414   3.4624   41.642   4.0762   33.144   5.2233 8.497540 6.625582 
1 1 1   12   17   10 o   31.287   4.0223   10.392   2.4538   8.9167   3.4087   11.979   3.5350   28.608   6.1348   33.966   5.2038 -5.358038 8.044611 
1 1 1   12   17   11 o   46.685   2.7370   22.238   2.5516   20.602   3.5619   23.963   3.6571   44.898   3.9666   48.472   3.7723 -3.574226 5.473998 
1 1 1   12   17   12 o   59.843   2.2666   36.337   2.7110   36.838   3.7818   35.808   3.8882   60.284   3.1366   59.401   3.2729 0.8837967 4.533234 
1 1 1   12   17   13 o   63.510   2.1707   40.890   2.7543   41.617   3.8283   40.110   3.9655   64.118   2.9854   62.903   3.1521 1.215527 4.341446 
1 1 1   12   17   14 o   61.686   2.2346   38.623   2.7522   39.502   3.8116   37.666   3.9782   62.449   3.0518   60.924   3.2649 1.524620 4.469112 
1 1 1   12   17   15 o   52.827   2.9021   27.646   2.9706   25.103   3.6983   32.269   4.9867   49.622   3.7265   56.032   4.4499 -6.410397 5.804167 
1 1 1   12   17   16 o   59.592   2.6476   36.035   3.0441   35.508   3.8201   36.951   5.0387   59.148   3.2293   60.035   4.1965 -0.8869629 5.295157 
1 1 1   12   17   17 o   28.785   5.2846   9.0414   2.9400   8.5516   3.5931   10.034   5.1143   27.864   6.5506   29.707   8.2943 -1.842766 10.56914 
1 1 1   12   17   18 o   26.516   5.4971   7.6905   2.9678   7.3984   3.6097   8.2999   5.2137   25.836   6.8666   27.196   8.5861 -1.360809 10.99417 
1 1 1   12   17   19 o   23.889   5.0465   6.7887   2.7709   8.6744   3.2441   1.7023   5.3279   28.229   5.9339   19.548   8.1643 8.681623 10.09294 
1 1 1   12   17   20 o   25.431   5.7693   6.5598   2.9522   6.0038   3.3716   8.3868   6.1120   23.384   6.8022   27.478   9.3204 -4.093838 11.53858 
1 1 1   12   17   21 o   21.146   5.5247   3.9334   2.7835   3.5690   3.2178   5.0167   5.5477   19.115   6.7419   23.177   8.7542 -4.062471 11.04939 
1 1 1   12   17   22 o   30.887   5.0603   8.0924   2.8799   4.7539   3.3143   18.382   5.8186   21.149   6.8630   40.626   7.4382 -19.47655 10.12065 
1 1 1   12   17   23 o   26.142   5.6214   7.2058   2.8990   6.6729   3.3532   8.7825   5.7682   24.518   6.6646   27.765   9.0545 -3.246788 11.24275 
1 1 1   12   17   24 f   61.314   2.8950   37.940   3.1422   37.116   3.6576   40.263   6.1390   60.453   3.0251   62.176   4.9369 -1.722378 5.789996 
1 1 1   12   17   25 o   46.317   3.7048   20.374   3.0972   17.933   3.5854   27.552   6.1478   41.697   4.2993   50.937   6.0348 -9.239452 7.409624 
1 1 1   12   17   26 o   48.177   3.8074   23.882   3.1943   23.436   3.6920   25.210   6.3706   47.830   3.8594   48.524   6.5643 -0.6937485 7.614815 
1 1 1   12   17   27 o   20.717   5.8073   2.3977   3.2235   1.1013   3.7451   6.1033   6.3317   16.509   6.8668   24.926   9.3673 -8.416948 11.61462 
1 1 1   12   17   28 o   30.492   5.8701   9.9364   3.4067   8.8329   4.0217   12.739   6.4097   28.077   7.1429   32.908   9.3172 -4.831602 11.74012 
1 1 1   12   17   29 f   51.555   3.6557   26.589   3.5045   24.719   4.1808   31.008   6.4267   48.984   4.2675   54.126   5.9368 -5.141781 7.311381 
1 1 1   12   17   30 o   53.567   3.6509   30.810   3.5855   32.229   4.3551   27.825   6.3167   56.044   3.8854   51.089   6.1821 4.955402 7.301700 
1 1 1   12   17   31 o   34.886   6.3975   13.751   3.8948   13.363   4.3712   15.246   8.5792   34.831   6.5164   34.942   11.011 -0.1108551 12.79510 
1 1 1   12   17   32 f   39.692   5.8741   20.480   3.6188   22.070   4.0116   13.531   8.3863   46.227   4.3390   33.158   10.918 13.06921 11.74823 
1 1 1   12   17   33 o   28.538   6.5112   7.8459   3.5465   6.5205   3.9529   13.316   8.0308   24.168   7.4463   32.909   10.683 -8.740717 13.02241 
1 1 1   12   17   34 o   23.765   6.2478   1.7866   3.7121  -1.5052   4.2137   13.196   7.8447   14.819   6.6916   32.711   10.553 -17.89229 12.49565 
1 1 1   12   17   35 o   33.469   6.1783   10.867   3.6940   8.4498   4.1974   19.171   7.7798   27.227   7.4811   39.711   9.8345 -12.48391 12.35656 
1 1 1   12   17   36 o   52.014   4.7548   31.547   4.0820   34.185   4.8301   24.953   7.6360   57.551   4.1963   46.477   8.5337 11.07471 9.509669 
1 1 1   12   17   37 o   42.369   6.4582   20.457   4.9161   19.390   5.7719   23.275   9.3822   42.101   6.8547   42.636   10.947 -0.5349083 12.91632 
1 1 1   12   17   38 o   29.905   7.2603   10.843   4.9312   9.9776   5.8722   12.912   9.0819   28.529   9.1231   31.281   11.297 -2.752499 14.52057 
1 1 1   12   17   39 o   27.760   7.1503   8.9448   4.7900   8.0013   5.6676   11.304   8.9618   25.912   8.9659   29.607   11.141 -3.695251 14.30053 
1 1 1   12   17   40 o   50.874   5.0445   26.153   4.8147   21.319   5.7224   37.869   8.9084   44.069   6.4926   57.679   7.7224 -13.61033 10.08909 
1 1 1   12   17   41 o   19.115   6.1276  -0.8537   4.7278  -0.5624   5.6371  -1.5448   8.6815   17.600   7.8505   20.630   9.4106 -3.030346 12.25516 
1 1 1   12   17   42 o   23.829   6.8048   4.2729   4.6404   1.8907   5.4939   10.203   8.6682   19.228   8.1725   28.431   10.883 -9.202826 13.60952 
1 1 1   12   17   43 o   28.336   7.2147   8.6945   4.8176   6.1158   5.6717   15.375   9.1286   23.553   8.8628   33.118   11.387 -9.565485 14.42933 
1 1 1   12   17   44 o   21.450   9.8460  -1.3987   9.6825  -1.3987   9.6825  ?   ?    21.450   9.8460  ?   ?       ?      ? 
1 1 1   12   18    0 o   39.409   7.4895   24.258   2.7432   24.945   2.8426   14.954   10.463   49.525   2.8904   29.293   14.698 0.000000 0.000000 
1 1 1   12   18    1 o   52.436   2.0200   28.264   2.0861   24.703   3.0995   31.213   2.8207   49.300   3.1435   55.572   2.5379 -6.271931 4.040065 
1 1 1   12   18    2 o   27.650   4.8654   11.641   2.3933  -4.7227   8.5497   13.032   2.4929   19.559   9.0844   35.741   3.4876 -16.18205 9.730860 
1 1 1   12   18    3 o   17.640   4.2503  -0.4937   2.2833   7.4636   3.8033  -4.9782   2.8551   25.805   7.1348   9.4746   4.6212 16.33078 8.500657 
1 1 1   12   18    4 o   41.639   5.6957   21.964   2.6034   16.257   8.6851   22.528   2.7289   36.145   11.017   47.133   2.8948 -10.98796 11.39143 
1 1 1   12   18    5 o   58.297   4.4841   41.077   3.3849   29.635   8.7509   43.090   3.6707   51.385   8.5151   65.209   2.8145 -13.82414 8.968167 
1 1 1   12   18    6 o   22.989   7.0140   0.6397   6.1613   5.9966   8.6055  -4.9945   8.8253   26.243   10.598   19.736   9.1909 6.507137 14.02798 
1 1 1   12   18    7 o   38.953   4.7106   29.033   3.3643  -6.2163   8.6452   35.324   3.6521   18.952   8.8975   58.953   3.0975 -40.00062 9.421212 
1 1 1   12   18    8 o   45.048   6.9282   24.392   6.2507   17.051   8.8659   31.647   8.8140   36.877   11.110   53.220   8.2807 -16.34291 13.85648 
1 1 1   12   18    9 o   42.451   7.3741   22.074   6.2611   18.653   8.7807   25.612   8.9304   38.679   10.890   46.223   9.9452 -7.543835 14.74817 
1 1 1   12   18   10 o   43.437   6.1133   26.199   4.6977   31.903   5.5554   11.886   8.8004   55.314   5.0217   31.559   11.148 23.75499 12.22651 
1 1 1   12   18   11 o   49.653   6.5346   28.800   6.2811   23.042   8.9527   34.382   8.8144   43.504   10.413   55.801   7.8980 -12.29721 13.06917 
1 1 1   12   18   12 o   65.650   4.8859   46.463   6.4143   47.145   9.1623   45.808   8.9828   66.108   6.9298   65.191   6.8896 0.9169617 9.771798 
1 1 1   12   18   13 o   30.842   7.8378   10.958   6.1901   9.5593   8.8285   12.310   8.6816   29.549   11.070   32.135   11.099 -2.586023 15.67559 
1 1 1   12   18   14 o   38.216   7.6937   18.100   6.2377   15.166   9.1233   20.674   8.5476   35.078   11.387   41.354   10.349 -6.276184 15.38735 
1 1 1   12   18   15 o   52.342   6.0076   30.475   6.2820   31.344   9.1422   29.697   8.6467   52.962   8.6309   51.721   8.3589 1.240753 12.01516 
1 1 1   12   18   16 o   49.091   5.3018   26.518   4.6582   26.550   5.6242   26.446   8.3127   50.290   5.5918   47.893   9.0094 2.396881 10.60359 
1 1 1   12   18   17 o   39.751   6.3283   19.226   4.8382   21.666   5.9788   14.597   8.2353   44.955   6.6498   34.546   10.769 10.40908 12.65663 
1 1 1   12   18   18 o   67.340   3.9968   52.655   4.4331   57.934   5.1822   38.251   8.5601   75.370   3.4378   59.309   7.2165 16.06124 7.993510 
1 1 1   12   18   19 o   59.489   4.4593   39.366   4.9113   42.941   6.1106   32.842   8.2545   64.290   4.7523   54.687   7.5470 9.602818 8.918660 
1 1 1   12   18   20 o   56.621   4.9710   38.271   4.6099   42.702   5.4997   27.805   8.4528   64.330   4.2746   48.912   8.9761 15.41846 9.941918 
1 1 1   12   18   21 o   31.765   6.6439   12.318   4.4589   13.417   5.3549   9.8340   8.0519   34.198   7.9695   29.332   10.633 4.865345 13.28772 
1 1 1   12   18   22 o   27.183   6.7958   7.4173   4.1597   6.2982   4.8162   10.703   8.2528   24.128   8.2732   30.238   10.784 -6.109713 13.59166 
1 1 1   12   18   23 o   30.553   6.6002   10.592   4.0216   10.230   4.6350   11.691   8.0889   29.908   7.7036   31.199   10.719 -1.291491 13.20040 
1 1 1   12   18   24 o   26.861   6.4881   7.8864   3.7340   7.9205   4.1956   7.7566   8.1888   26.398   7.5587   27.324   10.547 -0.9252663 12.97624 
1 1 1   12   18   25 o   40.541   5.7085   17.913   4.0631   16.998   4.7341   20.471   7.9172   39.962   5.9231   41.120   9.7603 -1.157990 11.41696 
1 1 1   12   18   26 o   23.259   6.3632   5.1195   4.0759   6.0880   4.7865   2.5647   7.7744   23.751   8.2376   22.768   9.7007 0.9834404 12.72635 
1 1 1   12   18   27 o   37.179   5.9656   16.551   4.0794   17.552   4.8230   14.036   7.6472   40.615   5.9375   33.744   10.349 6.870998 11.93121 
1 1 1   12   18   28 o   33.988   5.9935   14.694   4.1196   17.188   4.8968   8.6555   7.6202   40.102   6.1055   27.874   10.316 12.22784 11.98693 
1 1 1   12   18   29 o   21.503   6.4264   2.1965   4.9555   5.5910   5.7160  -8.0743   9.9427   23.534   8.8867   19.473   9.2855 4.060553 12.85283 
1 1 1   12   18   30 o   27.728   7.3365   7.9552   4.9261   6.1614   5.7152   13.139   9.7158   23.911   8.9166   31.544   11.653 -7.633602 14.67310 
1 1 1   12   18   31 o   18.440   6.0903  -2.9229   4.8390  -3.2185   5.6158  -2.0706   9.5357   15.803   7.3486   21.076   9.7142 -5.273904 12.18063 
1 1 1   12   18   32 o   29.534   6.2892   11.815   4.8488   16.499   5.6894  -0.6167   9.2688   37.438   7.8497   21.630   9.8283 15.80813 12.57833 
1 1 1   12   18   33 o   26.660   7.1704   7.0265   4.8094   5.1862   5.6276   12.011   9.2621   22.759   8.7525   30.561   11.360 -7.801384 14.34078 
1 1 1   12   18   34 o   53.905   5.0970   28.404   5.0270   22.702   5.8416   44.682   9.8693   45.461   6.4248   62.350   7.9145 -16.88847 10.19401 
1 1 1   12   18   35 o   26.253   6.7369   8.5020   4.8878   11.143   5.6799   0.9656   9.5957   29.952   8.8660   22.555   10.146 7.396862 13.47389 
1 1 1   12   18   36 o   40.279   6.7788   17.689   4.9747   13.278   5.8029   29.922   9.6625   32.705   8.7125   47.852   10.387 -15.14754 13.55755 
1 1 1   12   18   37 o   23.557   9.6902   5.0973   7.3437   5.0973   7.3437  ?   ?    23.557   9.6902  ?   ?       ?      ? 
1 1 1   12   18   38 o   21.892   10.129  -2.0032   10.497  -2.0032   10.497  ?   ?    21.892   10.129  ?   ?       ?      ? 
1 1 1   12   19    0 o   19.011   8.7195   2.8161   7.0994   3.0669   12.906   2.7072   8.5014   20.439   13.345   17.583   11.226 0.000000 0.000000 
1 1 1   12   19    1 o   29.772   7.1142   10.470   5.0401   10.955   7.0634   9.9668   7.1941   30.326   10.020   29.217   10.102 1.109663 14.22838 
1 1 1   12   19    2 o   39.081   6.5312   18.214   5.0389   19.975   7.0563   16.380   7.1981   41.331   8.7987   36.831   9.6544 4.500496 13.06231 
1 1 1   12   19    3 f   45.267   5.6663   23.079   5.0262   22.336   7.0562   23.845   7.1611   44.115   8.3023   46.418   7.7137 -2.302780 11.33263 
1 1 1   12   19    4 o   54.977   4.6808   32.780   5.0894   38.010   7.1984   27.553   7.1967   59.732   6.0255   50.223   7.1647 9.509064 9.361670 
1 1 1   12   19    5 o   35.799   6.8604   15.531   5.0337   15.653   7.0649   15.405   7.1737   35.984   9.6258   35.615   9.7778 0.3694267 13.72082 
1 1 1   12   19    6 o   43.059   6.1023   21.570   5.0708   19.883   7.1557   23.273   7.1867   41.092   8.9556   45.026   8.2914 -3.933868 12.20450 
1 1 1   12   19    7 o   35.102   6.8702   14.913   5.0649   18.194   7.2604   11.803   7.0690   38.950   9.4114   31.255   10.011 7.695698 13.74037 
1 1 1   12   19    8 o   30.905   7.1196   11.501   5.0949   9.8157   7.2317   13.162   7.1792   28.979   10.118   32.830   10.019 -3.850952 14.23924 
1 1 1   12   19    9 o   27.446   7.0225   8.1649   5.1235   4.7934   7.3017   11.435   7.1909   24.100   9.7497   30.793   10.110 -6.693531 14.04497 
1 1 1   12   19   10 o   31.393   6.5750   10.848   5.0771   19.574   7.3432   2.8553   7.0274   40.535   9.2573   22.251   9.3395 18.28320 13.15007 
1 1 1   12   19   11 o   26.194   6.9281   6.8217   5.0704   10.452   7.2115   3.2726   7.1305   29.690   10.124   22.698   9.4603 6.991323 13.85619 
1 1 1   12   19   12 o   23.982   6.8172   4.8241   5.0069   4.3529   7.0246   5.3106   7.1384   23.505   9.5409   24.458   9.7401 -0.9530239 13.63449 
1 1 1   12   19   13 o   24.913   6.8719   5.7925   5.0062   7.6135   6.9045   3.7740   7.2694   26.568   9.8217   23.258   9.6137 3.310429 13.74371 
1 1 1   12   19   14 o   41.382   6.3671   20.255   5.1061   20.976   6.8990   19.381   7.5932   42.636   8.3895   40.129   9.5799 2.506805 12.73415 
1 1 1   12   19   15 o   41.894   6.3569   20.805   5.1582   21.865   7.0010   19.547   7.6291   43.545   8.3361   40.244   9.5994 3.301529 12.71374 
1 1 1   12   19   16 o   33.387   7.8856   8.3615   8.4128 -13.0523   11.951   29.394   11.845   20.022   9.6887   46.752   12.444 -26.73085 15.77111 
1 1 1   12   19   17 o   25.416   8.0525   1.7142   8.4695   1.4887   12.151   1.9272   11.811   25.426   11.428   25.406   11.347 0.1995468E-01 16.10497 
1 1 1   12   19   18 o   30.507   8.6736   11.461   8.1004   11.291   11.718   11.618   11.211   30.434   12.335   30.580   12.197 -0.1465759 17.34726 
1 1 1   12   19   19 o   32.170   8.8673   14.321   8.2430   13.166   11.711   15.455   11.604   31.333   12.476   33.007   12.604 -1.674383 17.73454 
1 1 1   12   19   20 o   29.425   8.3841   10.640   7.7858   6.3080   11.411   14.414   10.650   26.723   11.577   32.127   12.131 -5.403784 16.76819 
1 1 1   12   19   21 o   21.586   7.1455  -3.7274   7.6773  -3.7389   11.077  -3.7168   10.650   21.767   10.192   21.405   10.018 0.3614807 14.29101 
1 1 1   12   19   22 o   18.045   6.2263 -13.1133   7.3393 -14.7473   10.870 -11.7444   9.9494   18.109   8.8723   17.981   8.7378 0.1287098 12.45253 
1 1 1   12   19   23 o   22.986   7.3554  -0.1488   7.3195  -2.8253   10.463   2.4163   10.243   21.798   10.096   24.174   10.700 -2.376347 14.71074 
1 1 1   12   19   24 o   23.748   7.3606  -0.4028   7.1621   9.8493   10.490  -9.3555   9.8026   28.907   11.690   18.588   8.9482 10.31879 14.72126 
1 1 1   12   19   25 o   32.288   7.6714   11.331   7.1804   25.744   10.343  -2.0766   9.9761   43.071   11.704   21.505   9.9211 21.56596 15.34279 
1 1 1   12   19   26 o   28.711   7.7941   8.3861   7.0279   18.511   10.163  -0.8928   9.7292   35.705   12.019   21.716   9.9270 13.98900 15.58815 
1 1 1   12   19   27 f   44.021   7.2499   25.476   7.1124   41.439   10.383   11.364   9.7626   58.634   8.8542   29.407   11.482 29.22639 14.49977 
1 1 1   12   19   28 o   37.302   8.4599   20.236   7.2589   16.983   10.336   23.402   10.196   34.138   12.079   40.466   11.848 -6.327923 16.91972 
1 1 1   12   19   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   12   20    0 o   26.928   14.761   13.987   11.224   13.987   11.224   13.987   11.224   26.928   14.761   26.928   14.761 0.000000 0.000000 
1 1 1   12   20    1 o   30.823   8.5517   12.073   7.9105   16.763   11.157   7.3336   11.217   34.217   12.505   27.429   11.668 6.787477 17.10340 
1 1 1   12   20    2 o   41.176   8.8044   24.469   7.9341   21.293   11.191   27.679   11.251   38.149   12.612   44.203   12.289 -6.054176 17.60883 
1 1 1   12   20    3 o   31.563   8.4250   12.258   7.7489   4.5963   10.677   20.786   11.264   25.519   11.128   37.607   12.653 -12.08783 16.84991 
1 1 1   12   20    4 o   40.572   8.7337   23.616   7.7369   21.053   10.657   26.472   11.251   38.210   12.297   42.934   12.405 -4.724678 17.46737 
1 1 1   12   20    5 o   33.270   8.5687   15.587   7.4924   18.257   10.430   12.739   10.770   35.653   12.175   30.888   12.060 4.765375 17.13747 
1 1 1   12   20    6 o   28.614   8.2190   9.1506   7.5149   4.5963   10.310   14.314   10.977   25.194   10.960   32.035   12.251 -6.840721 16.43806 
1 1 1   12   20    7 o   26.505   8.0029   6.5365   7.5368   8.2078   10.350   4.6497   10.997   27.438   11.414   25.572   11.221 1.865364 16.00587 
1 1 1   12   20    8 o   32.389   8.2746   14.133   7.4865   21.534   10.343   5.9890   10.850   38.593   12.076   26.185   11.315 12.40810 16.54912 
1 1 1   12   20    9 o   30.537   8.1824   12.022   7.4555   18.644   10.116   4.1479   11.030   35.867   11.991   25.207   11.137 10.65998 16.36487 
1 1 1   12   20   10 o   56.226   6.9173   39.459   7.5845   37.489   10.190   41.906   11.357   55.446   9.1888   57.007   10.342 -1.560581 13.83468 
1 1 1   12   20   11 o   37.291   8.4957   20.485   7.4268   24.530   10.176   15.875   10.864   41.596   11.728   32.986   12.295 8.609295 16.99141 
1 1 1   12   20   12 o   40.092   8.6473   23.653   7.5694   24.303   10.236   22.868   11.244   41.280   11.802   38.904   12.642 2.376587 17.29460 
1 1 1   12   20   13 o   42.862   8.4899   26.438   7.5832   27.613   10.437   25.124   11.037   44.455   11.612   41.269   12.388 3.186493 16.97983 
1 1 1   12   20   14 o   48.874   8.1390   32.902   7.8333   34.399   10.877   31.290   11.291   50.689   11.036   47.060   11.966 3.629410 16.27808 
1 1 1   12   20   15 o   47.778   8.5539   32.288   8.1734   31.063   11.197   33.685   11.958   47.028   11.891   48.528   12.299 -1.500656 17.10786 
1 1 1   12   20   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0    0 o   78.074   4.2662   63.241   6.3782   67.397   8.2611   57.107   10.036   81.576   5.1046   74.573   6.8369 0.000000 0.000000 
1 1 1   13    0    1 o  113.028   2.3656  129.583   5.2449  136.797   6.9287  119.901   8.0266  116.804   2.9702  109.252   3.6826 0.000000 0.000000 
1 1 1   13    0    2 o   85.433   2.8425   74.044   4.6352   75.298   5.8172   71.864   7.6713   86.537   3.3723   84.329   4.5768 0.000000 0.000000 
1 1 1   13    0    3 o   23.521   6.6841   7.7655   4.1720   13.017   5.3030  -0.7637   6.7584   32.604   9.3875   14.438   9.5174 0.000000 0.000000 
1 1 1   13    0    4 o   81.534   2.8512   67.083   4.5081   67.187   5.7704   66.922   7.2218   81.695   3.5461   81.373   4.4657 0.000000 0.000000 
1 1 1   13    0    5 o   54.014   4.2244   29.355   4.2851   27.138   5.2749   33.656   7.3481   51.246   5.2456   56.782   6.6231 0.000000 0.000000 
1 1 1   13    0    6 o  159.643   2.7541  256.755   8.5518  250.637   13.666  260.693   10.964  158.012   4.3316  161.273   3.4025 0.000000 0.000000 
1 1 1   13    0    7 o  294.679   3.3329  870.409   19.621  863.031   27.265  878.335   28.259  293.394   4.6490  295.964   4.7769 0.000000 0.000000 
1 1 1   13    0    8 o   69.168   3.8253   48.873   5.2168   45.249   7.3469   52.558   7.4087   66.482   5.6022   71.854   5.2103 0.000000 0.000000 
1 1 1   13    0    9 o   42.913   6.0803   21.756   4.1570   23.876   5.1134   17.623   7.1388   47.891   5.4602   37.935   10.866 0.000000 0.000000 
1 1 1   13    0   10 o  168.751   2.2946  285.887   7.7098  292.368   10.535  278.413   11.313  170.833   3.0857  166.669   3.3969 0.000000 0.000000 
1 1 1   13    0   11 o  114.053   2.3263  130.451   5.1544  130.189   6.5708  130.870   8.3106  113.949   2.8874  114.157   3.6482 0.000000 0.000000 
1 1 1   13    0   12 o   66.420   3.3853   44.292   4.2148   43.070   5.1597   46.741   7.3065   65.218   3.9866   67.621   5.4724 0.000000 0.000000 
1 1 1   13    0   13 f  114.463   2.6582  131.992   6.0525  124.451   8.7282  138.978   8.4003  111.270   3.9329  117.656   3.5771 0.000000 0.000000 
1 1 1   13    0   14 o   44.177   5.5090   21.666   4.0572   22.323   4.9802   20.369   6.9958   46.218   5.5194   42.136   9.5358 0.000000 0.000000 
1 1 1   13    0   15 o   99.927   2.5121  103.011   4.7837  110.700   6.0809   90.528   7.7486  105.051   2.8992   94.802   4.1033 0.000000 0.000000 
1 1 1   13    0   16 o  157.684   2.2607  249.519   7.0393  251.304   9.2906  247.113   10.786  158.376   2.9353  156.992   3.4390 0.000000 0.000000 
1 1 1   13    0   17 o  117.506   2.3006  138.475   5.1756  138.310   6.4602  138.771   8.6479  117.464   2.7532  117.548   3.6864 0.000000 0.000000 
1 1 1   13    0   18 o  110.878   2.3885  126.070   5.0579  133.557   6.4077  113.693   8.2384  115.422   2.7793  106.335   3.8851 0.000000 0.000000 
1 1 1   13    0   19 o  267.860   3.0750  718.787   16.435  709.508   22.519  729.362   24.041  266.029   4.2348  269.691   4.4598 0.000000 0.000000 
1 1 1   13    0   20 o   90.901   2.9551   82.963   5.3600   82.963   5.3600   82.963   5.3600   90.901   2.9551   90.901   2.9551 0.000000 0.000000 
1 1 1   13    0   21 o  223.778   2.6869  501.942   11.980  502.096   16.313  501.762   17.650  223.836   3.6462  223.720   3.9475 0.000000 0.000000 
1 1 1   13    0   22 o  183.603   2.3901  337.763   8.6848  337.235   11.505  338.462   13.242  183.464   3.1375  183.741   3.6066 0.000000 0.000000 
1 1 1   13    0   23 o   62.194   4.0051   38.701   4.8181   30.842   6.2879   49.876   7.4984   54.501   5.8896   69.886   5.4293 0.000000 0.000000 
1 1 1   13    0   24 o   77.492   2.8715   56.471   4.0207   51.311   4.6906   70.763   7.8069   71.360   3.3017   83.623   4.6990 0.000000 0.000000 
1 1 1   13    0   25 o  141.089   2.2361  198.737   6.0807  196.399   7.6311  202.802   10.064  140.003   2.7276  142.174   3.5442 0.000000 0.000000 
1 1 1   13    0   26 o   38.393   6.8402   16.672   4.5388   11.985   5.8202   23.947   7.2508   30.042   10.664   46.744   8.5694 0.000000 0.000000 
1 1 1   13    0   27 o   55.136   4.1890   33.342   3.7467   35.399   4.3468   27.397   7.3902   59.105   3.7072   51.168   7.5131 0.000000 0.000000 
1 1 1   13    0   28 o   14.728   6.6393   0.3770   3.6273  -0.7664   4.2119   3.6600   7.1367   11.162   7.4164   18.294   11.014 0.000000 0.000000 
1 1 1   13    0   29 o   40.621   5.4882   14.791   3.6381   10.554   4.1895   27.784   7.3367   29.506   8.2156   51.736   7.2792 0.000000 0.000000 
1 1 1   13    0   30 o  127.178   2.2634  165.063   5.5310  173.556   7.0371  151.337   8.9463  131.600   2.6761  122.755   3.6511 0.000000 0.000000 
1 1 1   13    0   31 o   59.844   3.6616   36.771   3.8125   36.823   4.4622   36.630   7.3374   60.287   3.7302   59.400   6.3019 0.000000 0.000000 
1 1 1   13    0   32 o   59.184   3.7429   36.575   3.8374   37.280   4.5066   34.716   7.3183   60.660   3.7441   57.708   6.4821 0.000000 0.000000 
1 1 1   13    0   33 o   68.358   3.7944   49.061   4.9687   56.266   6.6556   39.990   7.4679   74.509   4.5004   62.207   6.1103 0.000000 0.000000 
1 1 1   13    0   34 o  126.902   2.2211  159.806   5.3552  156.044   6.5856  167.148   9.2009  124.776   2.6416  129.028   3.5715 0.000000 0.000000 
1 1 1   13    0   35 o  109.352   2.3103  119.138   4.7184  117.467   5.7196  122.699   8.3481  108.235   2.6457  110.470   3.7882 0.000000 0.000000 
1 1 1   13    0   36 o  177.434   2.3435  316.459   8.2411  322.483   11.031  308.849   12.398  179.383   3.0766  175.485   3.5358 0.000000 0.000000 
1 1 1   13    0   37 o   35.999   6.5353   16.841   3.6607   18.457   4.3149   12.690   6.9153   41.909   5.2844   30.089   11.955 0.000000 0.000000 
1 1 1   13    0   38 f   12.366   5.9424  -2.6388   3.5648  -4.0121   4.1795   1.0277   6.8292   9.0024   6.3411   15.730   10.052 0.000000 0.000000 
1 1 1   13    0   39 o   44.501   4.8113   20.398   3.6207   19.373   4.2654   23.041   6.8491   43.053   5.0724   45.949   8.1770 0.000000 0.000000 
1 1 1   13    0   40 o   62.278   3.4374   40.018   3.8661   40.598   4.6421   38.703   6.9844   63.323   3.6915   61.232   5.7997 0.000000 0.000000 
1 1 1   13    0   41 o  117.847   2.2419  138.685   5.0253  137.013   6.2065  141.868   8.5629  116.888   2.6579  118.806   3.6111 0.000000 0.000000 
1 1 1   13    0   42 o  138.407   2.1642  192.185   5.8383  192.201   7.4783  192.160   9.3428  138.463   2.7028  138.351   3.3810 0.000000 0.000000 
1 1 1   13    0   43 o   30.898   5.9849   15.052   3.6607   19.821   4.3860   4.1031   6.6459   43.517   5.1614   18.278   10.800 0.000000 0.000000 
1 1 1   13    0   44 o   54.973   3.7316   32.056   3.6452   33.331   4.3829   29.195   6.5647   57.257   3.8631   52.688   6.3856 0.000000 0.000000 
1 1 1   13    0   45 o   70.839   2.8852   47.994   3.8327   42.823   4.6080   59.600   6.9037   65.054   3.5641   76.623   4.5381 0.000000 0.000000 
1 1 1   13    0   46 o   59.695   3.4417   36.118   3.7513   35.435   4.5054   37.663   6.7733   59.048   3.8484   60.342   5.7071 0.000000 0.000000 
1 1 1   13    0   47 o   56.737   3.6066   32.135   3.8291   30.043   4.6680   36.438   6.6949   54.165   4.3644   59.310   5.7431 0.000000 0.000000 
1 1 1   13    0   48 o   28.003   5.5023   12.290   3.7171   18.304   4.5318  -0.0726   6.4977   41.519   5.6174   14.487   9.4630 0.000000 0.000000 
1 1 1   13    0   49 f   25.169   6.2438   5.9309   3.6731   0.1476   4.5124   17.288   6.3235   12.274   7.9641   38.065   9.6183 0.000000 0.000000 
1 1 1   13    0   50 o   22.292   7.4457   7.4059   3.6130   7.3592   4.4012   7.5024   6.3270   22.492   9.6349   22.093   11.355 0.000000 0.000000 
1 1 1   13    0   51 o   13.802   6.0143   0.4216   3.6686   4.2117   4.5803  -6.3604   6.1270   17.003   9.3900   10.602   7.5178 0.000000 0.000000 
1 1 1   13    0   52 o   22.408   6.0932   2.8593   3.6483  -3.7702   4.5039   15.511   6.2219   9.5646   6.6923   35.251   10.184 0.000000 0.000000 
1 1 1   13    0   53 o   51.463   3.9948   26.167   3.8855   22.009   4.7890   34.178   6.6468   45.748   5.3584   57.178   5.9264 0.000000 0.000000 
1 1 1   13    0   54 o   24.271   7.3341   7.2988   3.9022   3.5878   4.8464   14.139   6.5799   16.217   9.3810   32.326   11.276 0.000000 0.000000 
1 1 1   13    0   55 o   46.357   5.2902   24.730   4.0622   27.572   5.1199   19.903   6.6738   51.478   5.0625   41.237   9.2906 0.000000 0.000000 
1 1 1   13    0   56 o   41.944   6.1095   21.463   4.1861   25.059   5.3893   15.994   6.6465   48.715   5.6613   35.173   10.828 0.000000 0.000000 
1 1 1   13    0   57 o   55.568   4.0676   31.543   4.3554   28.086   5.5589   37.038   7.0090   51.736   5.4815   59.400   6.0111 0.000000 0.000000 
1 1 1   13    0   58 o   55.568   4.2037   33.233   4.3729   36.251   5.5348   28.220   7.1334   59.283   4.7269   51.852   6.9527 0.000000 0.000000 
1 1 1   13    0   59 o   10.764   5.4600  -7.9821   4.4595 -10.5299   5.6335  -3.7057   7.2984   8.5230   6.2368   13.005   8.9637 0.000000 0.000000 
1 1 1   13    0   60 f  122.263   2.4743  150.510   5.9381  148.147   7.6977  153.983   9.3317  121.189   3.1807  123.337   3.7909 0.000000 0.000000 
1 1 1   13    0   61 f   94.661   2.7290   88.867   4.9920   83.064   6.2464   99.125   8.3047   90.594   3.4584   98.729   4.2225 0.000000 0.000000 
1 1 1   13    0   62 o   19.788   7.6292   3.7947   4.3672   0.0738   5.3281   11.412   7.6234   13.012   8.5276   26.565   12.653 0.000000 0.000000 
1 1 1   13    0   63 o   32.372   7.5251   14.940   4.3725   16.426   5.3480   11.943   7.5940   37.501   8.1424   27.243   12.657 0.000000 0.000000 
1 1 1   13    0   64 o   19.656   6.9283   5.5018   4.3053   9.8938   5.2431  -3.5900   7.5436   26.051   10.422   13.262   9.1314 0.000000 0.000000 
1 1 1   13    0   65 o   79.898   2.9967   64.085   4.5158   61.831   5.5280   68.608   7.8294   78.046   3.5573   81.750   4.8236 0.000000 0.000000 
1 1 1   13    0   66 o   15.427   6.7610   2.4362   4.0685   3.8172   4.9379  -0.4833   7.1797   16.320   9.4565   14.535   9.6655 0.000000 0.000000 
1 1 1   13    0   67 o   67.385   3.5695   46.136   4.4540   44.453   5.3854   49.779   7.9234   65.849   4.1225   68.922   5.8284 0.000000 0.000000 
1 1 1   13    0   68 o   15.877   7.1102   2.2562   4.6175   3.3386   5.5808  -0.0930   8.2217   16.112   9.7191   15.641   10.381 0.000000 0.000000 
1 1 1   13    0   69 o   18.700   8.0699   4.4827   5.3774   4.4652   6.6475   4.5159   9.1468   17.983   10.721   19.416   12.064 0.000000 0.000000 
1 1 1   13    0   70 o   19.132   8.4755   4.2391   6.4504   5.5080   7.9478   1.7903   11.041   19.520   11.684   18.744   12.281 0.000000 0.000000 
1 1 1   13    0   71 o   59.018   7.9279   38.497   9.0942   38.497   9.0942   38.497   9.0942   59.018   7.9279   59.018   7.9279 0.000000 0.000000 
1 1 1   13    0   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   73 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   75 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    0   77 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1    0 o  273.832   3.1266  751.593   17.112  763.721   24.314  739.691   24.088  276.024   4.4069  271.639   4.4364 0.000000 0.000000 
1 1 1   13    1    1 o   70.882   2.7490   50.913   3.8542   45.215   5.6712   55.803   5.2539   67.141   4.2234   74.624   3.5203 -7.482796 5.498101 
1 1 1   13    1    2 f  183.747   1.6785  337.940   6.1681  337.086   8.6759  338.812   8.7710  183.513   2.3638  183.980   2.3837 -0.4677734 3.357031 
1 1 1   13    1    3 o   87.655   2.0414   77.792   3.5099   81.868   4.6096   72.169   5.4147   90.432   2.5487   84.879   3.1896 5.552330 4.082819 
1 1 1   13    1    4 o   59.679   2.5611   35.756   3.0368   41.121   4.3489   30.651   4.2425   64.063   3.3942   55.295   3.8363 8.768440 5.122272 
1 1 1   13    1    5 o  126.270   1.5843  159.566   4.0010  158.022   5.6308  161.140   5.6860  125.653   2.2406  126.887   2.2406 -1.233650 3.168694 
1 1 1   13    1    6 o  132.929   1.7276  177.665   4.5279  172.021   6.9587  181.809   5.9628  131.078   2.6544  134.780   2.2120 -3.702209 3.455290 
1 1 1   13    1    7 o  119.006   1.7489  143.103   4.1133  152.538   5.5279  131.398   6.1571  123.453   2.2389  114.558   2.6873 8.895233 3.497753 
1 1 1   13    1    8 o   48.861   3.5815   24.275   3.4567   27.109   4.7350   21.041   5.0582   51.973   4.5552   45.750   5.5281 6.223362 7.163070 
1 1 1   13    1    9 o   57.426   2.8673   33.247   3.2434   34.149   4.2666   32.013   4.9921   58.369   3.6548   56.483   4.4191 1.885303 5.734639 
1 1 1   13    1   10 o  116.935   1.6035  136.843   3.7496  138.033   5.3543  135.699   5.2527  117.433   2.2797  116.437   2.2556 0.9959259 3.207009 
1 1 1   13    1   11 o  221.342   2.1606  490.714   9.5641  482.618   13.469  498.949   13.583  219.499   3.0681  223.185   3.0430 -3.685944 4.321264 
1 1 1   13    1   12 o  289.075   2.5024  838.382   14.331  843.523   19.040  831.661   21.768  290.146   3.2811  288.005   3.7792 2.140808 5.004777 
1 1 1   13    1   13 o  160.067   2.0490  253.565   6.3508  268.621   10.510  244.906   7.9705  163.736   3.2094  156.398   2.5482 7.337997 4.097978 
1 1 1   13    1   14 o   93.460   1.7451   87.279   3.2583   81.999   4.5033   93.080   4.7201   90.498   2.4881   96.422   2.4477 -5.923325 3.490213 
1 1 1   13    1   15 o  100.439   1.8279  100.298   3.6144   97.140   4.6801  104.966   5.6896   98.504   2.3756  102.374   2.7788 -3.870010 3.655880 
1 1 1   13    1   16 o  205.745   1.7783  423.854   7.3175  423.763   10.351  423.945   10.346  205.723   2.5156  205.768   2.5141 -0.4440308E-01 3.556573 
1 1 1   13    1   17 o   70.665   2.1786   49.652   3.0674   45.157   4.1344   55.156   4.5749   67.135   3.0792   74.196   3.0830 -7.060837 4.357285 
1 1 1   13    1   18 o  119.364   1.5781  142.623   3.7672  144.117   5.3262  141.127   5.3290  119.990   2.2194  118.737   2.2440 1.252357 3.156199 
1 1 1   13    1   19 o  128.607   1.5566  165.039   3.9962  157.486   5.4493  173.828   5.8779  125.435   2.1722  131.779   2.2302 -6.344170 3.113226 
1 1 1   13    1   20 o  150.750   1.7132  228.132   5.0951  231.360   6.7033  223.716   7.8407  152.032   2.2046  149.469   2.6229 2.562576 3.426302 
1 1 1   13    1   21 o  165.703   1.6066  274.703   5.3228  268.527   7.4127  281.277   7.6479  163.782   2.2630  167.624   2.2813 -3.841919 3.213287 
1 1 1   13    1   22 o  173.949   1.6308  302.915   5.6732  304.384   8.0680  301.478   7.9789  174.366   2.3135  173.533   2.2990 0.8332214 3.261537 
1 1 1   13    1   23 o  142.171   1.6340  201.482   4.6057  195.954   6.0863  208.888   7.0454  139.909   2.1751  144.433   2.4390 -4.523865 3.267976 
1 1 1   13    1   24 o  136.028   1.5376  185.190   4.1825  187.697   5.9840  182.795   5.8482  136.928   2.1851  135.129   2.1639 1.798187 3.075265 
1 1 1   13    1   25 o   75.613   1.9407   57.241   2.9299   61.937   4.1999   52.789   4.0894   78.636   2.6705   72.590   2.8168 6.045792 3.881469 
1 1 1   13    1   26 o  141.852   1.5354  201.439   4.3559  201.113   6.1750  201.761   6.1453  141.737   2.1783  141.966   2.1644 -0.2289886 3.070773 
1 1 1   13    1   27 o   42.969   3.3429   19.310   2.6834   27.404   3.8196   11.422   3.7707   52.266   3.6540   33.672   5.5991 18.59394 6.685895 
1 1 1   13    1   28 o   54.411   2.4944   29.735   2.7104   28.140   3.8564   31.292   3.8104   52.962   3.6407   55.860   3.4106 -2.898209 4.988722 
1 1 1   13    1   29 o   94.869   1.6476   90.063   3.1246   94.075   4.4779   86.256   4.3621   96.928   2.3099   92.810   2.3500 4.117256 3.295195 
1 1 1   13    1   30 o   40.522   3.2928   16.532   2.6404   19.781   3.8102   13.530   3.6624   44.374   4.2933   36.669   4.9939 7.704639 6.585672 
1 1 1   13    1   31 o  116.273   1.7004  136.084   3.8845  131.518   6.0362  139.311   5.0750  114.583   2.6340  117.962   2.1511 -3.379478 3.400764 
1 1 1   13    1   32 o  212.538   1.8191  452.475   7.7323  450.583   10.895  454.395   10.976  212.092   2.5684  212.985   2.5767 -0.8938904 3.638147 
1 1 1   13    1   33 o   96.319   1.6317   92.919   3.1428   91.411   4.4566   94.411   4.4325   95.540   2.3323   97.098   2.2825 -1.557846 3.263375 
1 1 1   13    1   34 o  122.315   1.5203  149.791   3.7189  150.258   5.2825  149.332   5.2366  122.503   2.1560  122.126   2.1439 0.3773651 3.040559 
1 1 1   13    1   35 o   96.719   1.6978   93.659   3.2718   93.335   4.4342   94.047   4.8472   96.542   2.2965   96.897   2.5012 -0.3545761 3.395614 
1 1 1   13    1   36 o  169.528   1.5979  287.729   5.4168  291.743   7.7475  283.890   7.5764  170.684   2.2695  168.373   2.2499 2.310623 3.195762 
1 1 1   13    1   37 o   87.055   1.7101   75.920   2.9771   77.378   4.2181   74.473   4.2025   87.889   2.3997   86.221   2.4370 1.668037 3.420171 
1 1 1   13    1   38 o   28.064   4.7133   8.3130   2.6091   7.7585   3.7078   8.8569   3.6722   27.126   6.8330   29.001   6.4939 -1.875198 9.426581 
1 1 1   13    1   39 o   76.725   1.8535   59.038   2.8408   62.498   4.0255   55.605   4.0095   78.970   2.5487   74.479   2.6917 4.491333 3.706954 
1 1 1   13    1   40 o   49.857   2.6315   24.950   2.6224   24.238   3.6325   25.725   3.7897   49.117   3.6978   50.597   3.7449 -1.480709 5.262934 
1 1 1   13    1   41 o   91.439   1.6357   83.734   2.9907   82.026   4.1733   85.536   4.2879   90.481   2.3062   92.396   2.3204 -1.914574 3.271478 
1 1 1   13    1   42 o   37.529   3.4736   14.217   2.6059   13.747   3.6909   14.685   3.6799   36.903   5.0007   38.154   4.8224 -1.250820 6.947114 
1 1 1   13    1   43 o   37.683   3.4195   14.391   2.5492   17.066   3.6463   11.834   3.5652   41.150   4.4305   34.216   5.2099 6.934608 6.838977 
1 1 1   13    1   44 o   62.588   2.1529   39.349   2.6932   37.952   3.8213   40.729   3.7964   61.478   3.1079   63.698   2.9800 -2.220299 4.305766 
1 1 1   13    1   45 o   87.473   1.6816   76.702   2.9412   74.482   4.1307   78.985   4.1889   86.188   2.3963   88.758   2.3597 -2.570580 3.363157 
1 1 1   13    1   46 o   44.975   2.9503   20.419   2.6503   21.607   3.7478   19.231   3.7485   46.296   4.0476   43.654   4.2934 2.642422 5.900584 
1 1 1   13    1   47 o   58.213   2.3005   34.068   2.6783   34.328   3.7855   33.808   3.7899   58.436   3.2390   57.989   3.2678 0.4471169 4.601037 
1 1 1   13    1   48 o   43.175   3.1217   18.900   2.6768   21.599   3.8055   16.257   3.7659   46.266   4.1126   40.085   4.6975 6.181690 6.243405 
1 1 1   13    1   49 o   65.245   2.1302   42.806   2.7796   42.235   3.9270   43.380   3.9349   64.807   3.0298   65.683   2.9954 -0.8766632 4.260486 
1 1 1   13    1   50 o   60.500   2.2904   36.877   2.7653   33.871   3.8896   39.949   3.9323   57.990   3.3537   63.009   3.1204 -5.019081 4.580837 
1 1 1   13    1   51 o   79.098   1.8473   62.870   2.9211   64.645   4.1197   61.075   4.1426   80.228   2.5675   77.969   2.6566 2.258453 3.694528 
1 1 1   13    1   52 o   16.520   4.7596  -0.0678   2.7380   3.5227   3.8744  -3.6500   3.8699   20.170   7.3692   12.869   6.0256 7.301276 9.519100 
1 1 1   13    1   53 o   55.626   2.5772   31.492   2.8390   36.360   4.0031   26.566   4.0268   60.029   3.3343   51.222   3.9308 8.807220 5.154442 
1 1 1   13    1   54 o   56.759   2.5737   32.603   2.9206   33.305   4.1086   31.886   4.1524   57.387   3.5797   56.130   3.6989 1.257149 5.147408 
1 1 1   13    1   55 o   32.192   4.5577   11.142   2.8680   14.709   4.0783   7.6524   4.0340   37.830   5.3903   26.554   7.3507 11.27527 9.115305 
1 1 1   13    1   56 o   49.783   2.9321   25.239   2.9182   24.457   4.1300   26.019   4.1240   48.998   4.2145   50.567   4.0777 -1.569580 5.864244 
1 1 1   13    1   57 o   22.801   5.2325   4.8943   2.9840   8.5103   4.2571   1.4019   4.1837   27.825   7.4851   17.777   7.3136 10.04844 10.46495 
1 1 1   13    1   58 o   25.666   5.4488   7.1401   3.0396   6.0274   4.2771   8.2754   4.3205   23.919   7.7968   27.414   7.6135 -3.495255 10.89750 
1 1 1   13    1   59 o   41.023   3.7974   17.518   3.0905   15.069   4.3755   19.957   4.3658   38.042   5.7509   44.003   4.9608 -5.960930 7.594847 
1 1 1   13    1   60 o   20.932   5.5221   3.8928   3.1125   4.3321   4.3805   3.4449   4.4234   21.485   7.8370   20.379   7.7817 1.106031 11.04417 
1 1 1   13    1   61 o   58.281   2.7750   34.766   3.2115   39.738   4.5647   29.892   4.5191   62.499   3.6518   54.063   4.1794 8.435448 5.550086 
1 1 1   13    1   62 o   25.071   5.4569   6.8581   3.0555   8.4539   4.3163   5.2551   4.3260   27.503   7.5994   22.638   7.8332 4.865618 10.91374 
1 1 1   13    1   63 o   45.133   3.3540   21.052   3.0182   18.973   4.2184   23.232   4.3203   42.792   4.9290   47.475   4.5501 -4.682682 6.708091 
1 1 1   13    1   64 o   27.783   5.6424   8.0064   3.3370   5.3149   4.2690   12.234   5.3506   22.701   7.7885   32.865   8.1661 -10.16425 11.28476 
1 1 1   13    1   65 o   72.018   2.2451   52.667   3.2276   56.467   4.5713   48.889   4.5578   74.647   3.0619   69.389   3.2842 5.258575 4.490162 
1 1 1   13    1   66 o   38.475   4.1413   15.834   3.0839   18.059   4.3528   13.592   4.3698   41.638   5.2270   35.311   6.4250 6.326736 8.282663 
1 1 1   13    1   67 o   33.499   4.7449   12.404   3.1178   7.5717   4.3183   17.667   4.5063   25.964   7.7398   41.034   5.4910 -15.06952 9.489775 
1 1 1   13    1   68 o   35.796   4.7653   14.149   3.2854   14.423   4.5965   13.864   4.6977   36.223   6.5882   35.369   6.8868 0.8542328 9.530580 
1 1 1   13    1   69 o   51.646   3.7121   27.860   3.8234   25.326   5.3684   30.468   5.4467   49.173   5.4587   54.118   5.0322 -4.945137 7.424291 
1 1 1   13    1   70 o   77.373   3.4859   62.235   5.3865   66.806   7.8361   58.140   7.4166   80.083   4.8925   74.663   4.9667 5.420395 6.971709 
1 1 1   13    1   71 o   85.749   4.7174   79.474   7.9440   62.114   11.023   98.236   11.459   75.344   7.3149   96.154   5.9587 -20.81044 9.434713 
1 1 1   13    1   72 o  133.553   8.5648  216.688   19.352  208.530   22.214  242.362   39.411  136.332   8.1471  130.775   15.068 5.557068 17.12962 
1 1 1   13    1   73 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1   75 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    1   77 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2    0 o   82.107   2.7495   68.389   4.4351   70.983   5.8910   64.996   6.7383   83.986   3.5205   80.228   4.2242 0.000000 0.000000 
1 1 1   13    2    1 o  119.889   1.7317  144.237   4.1007  146.219   5.4111  141.564   6.2853  120.869   2.2384  118.910   2.6429 1.959610 3.463407 
1 1 1   13    2    2 o  138.249   1.5503  191.286   4.2865  190.881   6.0652  191.690   6.0589  138.103   2.1959  138.395   2.1890 -0.2926941 3.100587 
1 1 1   13    2    3 f   53.811   3.3177   30.573   3.3127   33.876   4.1303   24.617   5.5466   58.140   3.5520   49.482   5.6046 8.657906 6.635377 
1 1 1   13    2    4 o  119.900   1.5766  143.882   3.7805  145.717   5.3573  142.061   5.3358  120.662   2.2200  119.138   2.2393 1.524094 3.153214 
1 1 1   13    2    5 o   92.515   2.0343   82.056   3.6262   99.299   6.2091   73.131   4.4672   99.565   3.1181   85.466   2.6135 14.09905 4.068537 
1 1 1   13    2    6 o  207.798   1.7915  432.284   7.4455  432.786   10.531  431.783   10.528  207.919   2.5325  207.677   2.5347 0.2414398 3.583055 
1 1 1   13    2    7 o   93.185   2.2750   83.324   4.1483  110.705   6.6797   66.133   5.2927  105.123   3.1771   81.246   3.2572 23.87640 4.550065 
1 1 1   13    2    8 o  242.915   1.9952  590.915   9.6935  590.153   13.696  591.681   13.721  242.758   2.8209  243.072   2.8225 -0.3139496 3.990493 
1 1 1   13    2    9 f  175.195   1.6270  307.228   5.7007  307.502   8.0701  306.956   8.0539  175.273   2.3022  175.117   2.2996 0.1553802 3.253922 
1 1 1   13    2   10 o   70.801   2.2441   50.449   3.1422   48.602   4.7679   51.867   4.1777   69.639   3.4233   71.963   2.9027 -2.323334 4.488267 
1 1 1   13    2   11 o   76.860   2.6921   61.766   3.9617   72.496   5.2289   47.305   6.0700   85.069   3.0734   68.652   4.4209 16.41690 5.384237 
1 1 1   13    2   12 o   64.412   2.6073   41.685   3.3508   44.639   4.7127   38.666   4.7652   66.731   3.5311   62.093   3.8371 4.638088 5.214615 
1 1 1   13    2   13 o  117.699   1.6735  138.934   3.8908  140.318   5.1297  137.059   5.9701  118.401   2.1662  116.997   2.5514 1.404137 3.346987 
1 1 1   13    2   14 o   68.733   2.1137   47.234   2.8979   42.592   4.0091   52.313   4.1936   65.200   3.0744   72.267   2.9015 -7.066048 4.227356 
1 1 1   13    2   15 o  102.458   1.6181  104.959   3.3137  100.831   4.5951  109.432   4.7831  100.361   2.2893  104.554   2.2874 -4.193207 3.236176 
1 1 1   13    2   16 o   49.431   2.8527   24.548   2.8087   21.807   3.9409   27.378   4.0041   46.615   4.2272   52.247   3.8319 -5.632252 5.705490 
1 1 1   13    2   17 o   96.906   1.6526   94.008   3.2029   94.180   4.5487   93.840   4.5108   96.993   2.3448   96.819   2.3295 0.1743011 3.305298 
1 1 1   13    2   18 o   87.289   1.7802   76.229   3.1065   73.692   4.3255   78.931   4.4643   85.790   2.5210   88.787   2.5141 -2.997276 3.560306 
1 1 1   13    2   19 o   73.536   1.9870   54.169   2.9218   53.146   4.1380   55.185   4.1262   72.843   2.8404   74.230   2.7794 -1.387047 3.973992 
1 1 1   13    2   20 o  100.059   1.6244  100.225   3.2506   98.722   4.5854  101.744   4.6088   99.304   2.3088  100.814   2.2858 -1.509605 3.248882 
1 1 1   13    2   21 o  132.286   1.5289  175.150   4.0446  172.206   5.6867  178.162   5.7538  131.161   2.1678  133.411   2.1564 -2.249664 3.057714 
1 1 1   13    2   22 o  106.332   1.7447  114.128   3.6549  119.118   4.8342  107.469   5.5843  109.081   2.2159  103.583   2.6956 5.498093 3.489441 
1 1 1   13    2   23 o  101.178   1.7744  103.544   3.5288  108.808   4.6527   96.413   5.4145  104.252   2.2315   98.105   2.7595 6.146927 3.548862 
1 1 1   13    2   24 f   43.916   3.1231   19.366   2.7425   19.088   3.8308   19.659   3.9281   43.593   4.3939   44.239   4.4396 -0.6456833 6.246291 
1 1 1   13    2   25 f   91.153   1.6892   83.176   3.0789   80.894   4.3184   85.535   4.3909   89.881   2.4023   92.425   2.3754 -2.543884 3.378383 
1 1 1   13    2   26 o   83.468   1.7569   69.701   2.9313   71.966   4.2291   67.607   4.0668   84.771   2.4944   82.164   2.4748 2.606628 3.513784 
1 1 1   13    2   27 o  111.466   1.5595  124.354   3.4758  120.616   4.8712  128.232   4.9610  109.759   2.2190  113.173   2.1918 -3.413857 3.118984 
1 1 1   13    2   28 o  118.975   1.5314  141.659   3.6432  144.686   5.2176  138.778   5.0893  120.215   2.1701  117.735   2.1613 2.479462 3.062804 
1 1 1   13    2   29 o   76.808   1.8931   59.119   2.9050   55.722   4.0898   62.579   4.1271   74.577   2.7420   79.040   2.6108 -4.462593 3.786116 
1 1 1   13    2   30 o  105.425   1.5814  111.283   3.3342  110.377   4.7132  112.190   4.7174  104.995   2.2445  105.855   2.2283 -0.8594284 3.162712 
1 1 1   13    2   31 o  136.764   1.5277  187.264   4.1787  187.496   5.9196  187.034   5.8996  136.849   2.1628  136.680   2.1582 0.1682892 3.055416 
1 1 1   13    2   32 f   76.428   2.1366   56.853   3.1667   52.115   3.9506   65.368   5.2964   72.120   2.7389   80.737   3.2800 -8.617165 4.273200 
1 1 1   13    2   33 o  111.579   1.5456  124.623   3.4485  122.577   4.8261  126.758   4.9294  110.644   2.1809  112.515   2.1906 -1.870628 3.091129 
1 1 1   13    2   34 o  135.344   1.5344  183.398   4.1533  184.864   5.9021  181.960   5.8457  135.879   2.1718  134.808   2.1682 1.071350 3.068837 
1 1 1   13    2   35 o   94.879   1.6402   90.141   3.1120   89.502   4.3647   90.803   4.4384   94.537   2.3084   95.220   2.3306 -0.6831665 3.280344 
1 1 1   13    2   36 f   57.149   2.3318   32.809   2.6608   34.786   3.7483   30.800   3.7778   58.893   3.1823   55.405   3.4093 3.488750 4.663688 
1 1 1   13    2   37 o   60.669   2.1926   36.916   2.6601   36.105   3.7460   37.740   3.7781   59.996   3.1219   61.342   3.0795 -1.345768 4.385196 
1 1 1   13    2   38 o  129.579   1.5134  168.133   3.9219  165.739   5.5080  170.596   5.5855  128.643   2.1408  130.514   2.1398 -1.871460 3.026850 
1 1 1   13    2   39 o   56.062   2.3622   31.525   2.6476   30.470   3.6890   32.646   3.8020   55.095   3.3478   57.029   3.3334 -1.933445 4.724357 
1 1 1   13    2   40 o  103.971   1.5565  108.216   3.2355  104.938   4.5122  111.684   4.6421  102.352   2.2043  105.591   2.1981 -3.239059 3.112980 
1 1 1   13    2   41 o   44.480   2.9929   20.016   2.6443   22.570   3.7264   17.425   3.7531   47.373   3.9330   41.587   4.5124 5.786186 5.985825 
1 1 1   13    2   42 o   32.840   4.0290   11.094   2.5864   10.242   3.6359   11.967   3.6799   31.278   6.0273   34.403   5.3482 -3.125471 8.058053 
1 1 1   13    2   43 o   84.404   1.7348   71.383   2.9272   68.529   4.0951   74.366   4.1857   82.678   2.4766   86.130   2.4299 -3.452881 3.469536 
1 1 1   13    2   44 o   77.342   1.8757   60.005   2.9010   58.751   4.0888   61.276   4.1167   76.527   2.6715   78.158   2.6336 -1.630737 3.751334 
1 1 1   13    2   45 o   77.811   1.8662   60.751   2.9039   59.586   4.0986   61.926   4.1149   77.060   2.6593   78.563   2.6189 -1.502579 3.732372 
1 1 1   13    2   46 o  143.908   1.5437  207.583   4.4429  205.934   6.2642  209.253   6.3022  143.333   2.1852  144.484   2.1809 -1.150803 3.087336 
1 1 1   13    2   47 o   23.983   5.0818   5.9814   2.6332   5.5054   3.7553   6.4417   3.6933   23.212   7.2793   24.754   7.0931 -1.542130 10.16368 
1 1 1   13    2   48 o   25.218   4.6288   6.4535   2.6921   1.4866   3.8086   11.413   3.8058   17.479   7.0538   32.957   5.9955 -15.47792 9.257511 
1 1 1   13    2   49 o   80.204   1.8524   64.605   2.9713   65.114   4.2150   64.102   4.1893   80.519   2.6174   79.890   2.6219 0.6291351 3.704742 
1 1 1   13    2   50 o   78.623   1.9065   62.075   2.9960   58.963   4.1906   65.328   4.2848   76.604   2.7353   80.643   2.6567 -4.039070 3.813082 
1 1 1   13    2   51 o   63.551   2.2274   40.673   2.8302   41.173   3.9685   40.156   4.0374   63.955   3.1026   63.147   3.1969 0.8073807 4.454879 
1 1 1   13    2   52 o  107.395   1.6238  115.757   3.4862  114.374   4.8459  117.241   5.0192  106.735   2.2701  108.054   2.3225 -1.319489 3.247688 
1 1 1   13    2   53 o   37.646   3.7575   14.494   2.8272   13.781   3.9339   15.256   4.0658   36.681   5.3623   38.611   5.2650 -1.929703 7.514966 
1 1 1   13    2   54 o   54.160   2.6771   29.734   2.8969   30.221   4.0299   29.213   4.1674   54.637   3.6879   53.682   3.8815 0.9547043 5.354121 
1 1 1   13    2   55 o   17.887   5.1108   1.6143   2.8584   2.6401   4.0376   0.5836   4.0471   19.054   7.3958   16.719   7.0557 2.335411 10.22160 
1 1 1   13    2   56 o   51.470   2.9414   27.026   3.0234   28.226   4.2332   25.776   4.3195   52.670   4.0186   50.270   4.2963 2.399689 5.882818 
1 1 1   13    2   57 o   26.872   5.3659   7.8924   3.0364   6.5049   4.2604   9.3247   4.3285   24.647   7.7582   29.098   7.4149 -4.450594 10.73174 
1 1 1   13    2   58 o   59.081   2.7947   35.554   3.3018   34.884   4.6731   36.223   4.6658   58.513   3.9932   59.648   3.9111 -1.134987 5.589474 
1 1 1   13    2   59 o   20.977   5.4924   3.5644   3.1948   1.1085   4.4721   6.1243   4.5658   17.845   7.4682   24.108   8.0556 -6.263777 10.98482 
1 1 1   13    2   60 o   43.119   3.6601   19.236   3.1555   18.988   4.4012   19.499   4.5265   42.843   5.1363   43.394   5.2156 -0.5505409 7.320177 
1 1 1   13    2   61 o   32.966   4.8007   11.986   3.1254   7.4850   4.4027   16.559   4.4375   26.053   7.8250   39.878   5.5638 -13.82528 9.601404 
1 1 1   13    2   62 o   21.368   5.4119   4.0851   3.0807   6.7138   4.3822   1.5167   4.3317   24.770   7.8770   17.965   7.4233 6.804996 10.82372 
1 1 1   13    2   63 o   35.183   4.4620   13.348   3.0398   10.775   4.2476   16.049   4.3521   31.181   6.9856   39.186   5.5532 -8.004412 8.923924 
1 1 1   13    2   64 o   67.970   2.3277   46.885   3.1632   46.692   4.4148   47.088   4.5346   67.838   3.2539   68.102   3.3293 -0.2638931 4.655325 
1 1 1   13    2   65 o   30.868   4.9503   10.610   3.0058   8.4707   4.2384   12.774   4.2633   27.506   7.4999   34.230   6.4634 -6.723957 9.900688 
1 1 1   13    2   66 o   60.479   2.6140   37.416   3.1537   40.331   4.4507   34.476   4.4694   62.902   3.5378   58.056   3.8492 4.845524 5.228045 
1 1 1   13    2   67 o   70.691   2.3736   50.855   3.3515   47.363   4.6556   54.611   4.8286   68.152   3.4156   73.230   3.2969 -5.077682 4.747189 
1 1 1   13    2   68 o   34.093   5.1862   13.044   3.4283   13.426   4.7511   12.628   4.9517   34.740   7.0836   33.446   7.5768 1.293964 10.37232 
1 1 1   13    2   69 o   39.536   4.8478   17.080   3.7399   17.850   5.1833   16.243   5.4015   40.923   6.3330   38.148   7.3416 2.774296 9.695673 
1 1 1   13    2   70 o   60.043   4.9101   39.049   5.8933   40.780   8.4624   37.420   8.2119   61.366   6.8950   58.720   6.9925 2.646309 9.820202 
1 1 1   13    2   71 o   38.453   8.2675   18.914   6.9662   22.792   10.284   15.626   9.4696   41.903   11.782   35.003   11.601 6.899822 16.53493 
1 1 1   13    2   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2   73 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2   75 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    2   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3    0 o  116.633   2.2903  137.290   5.2948  145.100   7.2048  128.118   7.8075  120.297   2.9987  112.969   3.4627 0.000000 0.000000 
1 1 1   13    3    1 o  199.850   1.7406  399.819   6.9568  402.258   9.8844  397.425   9.7930  200.453   2.4655  199.246   2.4575 1.207214 3.481101 
1 1 1   13    3    2 o   89.859   1.7852   80.838   3.2068   84.150   4.5594   77.595   4.5112   91.682   2.4866   88.035   2.5622 3.646423 3.570388 
1 1 1   13    3    3 o  147.823   1.5448  218.580   4.5659  212.502   6.3702  225.001   6.5479  145.711   2.1859  149.935   2.1836 -4.223892 3.089686 
1 1 1   13    3    4 o   86.009   1.8177   74.097   3.1253   71.665   4.4302   76.506   4.4095   84.602   2.6183   87.417   2.5221 -2.814919 3.635438 
1 1 1   13    3    5 o   79.378   2.1797   62.900   3.4506   60.371   4.6736   65.930   5.1161   77.634   3.0100   81.122   3.1533 -3.488548 4.359329 
1 1 1   13    3    6 o   77.030   2.2427   59.429   3.4405   59.241   4.6533   59.655   5.1099   76.902   3.0255   77.157   3.3113 -0.2549820 4.485355 
1 1 1   13    3    7 o   60.195   2.9482   38.776   3.3202   26.720   5.1322   47.454   4.3542   51.570   4.9760   68.821   3.1634 -17.25146 5.896391 
1 1 1   13    3    8 f  130.350   1.6602  169.672   4.2781  172.811   6.5973  167.394   5.6199  131.377   2.5108  129.322   2.1728 2.055695 3.320446 
1 1 1   13    3    9 o  144.432   1.5344  208.717   4.4311  215.937   6.3304  201.781   6.2045  146.881   2.1549  141.983   2.1849 4.897781 3.068820 
1 1 1   13    3   10 o  123.274   1.5374  152.044   3.7897  155.361   5.4281  148.890   5.2934  124.585   2.1785  121.963   2.1701 2.621727 3.074900 
1 1 1   13    3   11 o  113.998   1.6332  130.337   3.7081  133.000   5.0493  127.220   5.4632  115.270   2.1902  112.725   2.4232 2.544533 3.266347 
1 1 1   13    3   12 o  168.617   1.7268  284.607   5.7573  284.294   7.5893  285.031   8.8362  168.524   2.2517  168.711   2.6187 -0.1878052 3.453685 
1 1 1   13    3   13 o  105.701   1.5933  111.683   3.3660  116.800   4.8663  106.990   4.6608  108.019   2.2525  103.383   2.2541 4.635696 3.186699 
1 1 1   13    3   14 o   88.914   1.7440   79.164   3.1009   78.084   4.4015   80.229   4.3693   88.310   2.4921   89.517   2.4405 -1.206802 3.488020 
1 1 1   13    3   15 o  171.996   1.5986  296.123   5.4989  294.690   7.7614  297.568   7.7920  171.579   2.2618  172.414   2.2597 -0.8357086 3.197141 
1 1 1   13    3   16 o  238.622   1.9659  569.881   9.3773  582.100   13.527  558.575   13.011  241.080   2.8055  236.165   2.7547 4.915039 3.931791 
1 1 1   13    3   17 o  137.033   1.7199  187.961   4.7092  176.926   6.5986  199.415   6.7227  132.932   2.4820  141.134   2.3817 -8.202927 3.439844 
1 1 1   13    3   18 o   74.493   2.3592   55.197   3.4529   42.082   4.6685   71.036   5.1305   64.784   3.6031   84.202   3.0466 -19.41823 4.718451 
1 1 1   13    3   19 o  135.444   1.5213  183.580   4.1203  187.041   5.8860  180.255   5.7696  136.695   2.1530  134.193   2.1498 2.502289 3.042499 
1 1 1   13    3   20 o  108.560   1.6927  118.260   3.6217  116.468   5.5998  119.549   4.7486  107.839   2.5964  109.281   2.1727 -1.441467 3.385486 
1 1 1   13    3   21 o  139.251   1.6521  193.189   4.5349  199.696   7.0891  188.683   5.9000  141.212   2.5101  137.289   2.1487 3.922821 3.304190 
1 1 1   13    3   22 o  257.177   2.0987  662.702   10.794  659.640   15.175  665.839   15.358  256.577   2.9571  257.776   2.9789 -1.198944 4.197408 
1 1 1   13    3   23 o  152.149   1.7917  231.872   5.4475  232.771   7.5551  230.898   7.8618  152.461   2.4777  151.837   2.5889 0.6241760 3.583499 
1 1 1   13    3   24 o  147.174   1.5391  216.821   4.5300  215.546   6.3587  218.135   6.4552  146.735   2.1667  147.612   2.1865 -0.8772736 3.078263 
1 1 1   13    3   25 o  100.941   1.6169  102.015   3.2641  103.364   4.6264  100.679   4.6058  101.605   2.2766  100.276   2.2966 1.329468 3.233793 
1 1 1   13    3   26 o  107.402   1.5895  115.497   3.4142  115.222   4.8440  115.768   4.8130  107.274   2.2578  107.529   2.2380 -0.2550964 3.178997 
1 1 1   13    3   27 o  102.109   1.6146  104.335   3.2957  109.003   4.7194   99.892   4.6044  104.338   2.2616   99.880   2.3050 4.458229 3.229203 
1 1 1   13    3   28 o   92.229   1.6824   85.147   3.1027   87.506   4.4366   82.889   4.3407   93.479   2.3730   90.979   2.3855 2.500488 3.364834 
1 1 1   13    3   29 o   59.799   2.3225   35.881   2.7755   34.492   3.9448   37.243   3.9058   58.648   3.3631   60.949   3.2041 -2.301430 4.645085 
1 1 1   13    3   30 o   81.623   1.8146   66.700   2.9615   68.490   4.2441   65.002   4.1344   82.689   2.5663   80.556   2.5662 2.133141 3.629210 
1 1 1   13    3   31 o   66.201   2.1615   43.910   2.8611   44.934   4.1054   42.944   3.9894   66.950   3.0661   65.451   3.0476 1.498688 4.323047 
1 1 1   13    3   32 o  100.672   1.6973  101.456   3.4014  101.000   4.5887  102.012   5.0675  100.428   2.2846  100.915   2.5108 -0.4871216 3.394590 
1 1 1   13    3   33 o   78.607   1.8882   61.907   2.9681   61.850   4.1624   61.965   4.2336   78.571   2.6488   78.642   2.6917 -0.7049561E-01 3.776422 
1 1 1   13    3   34 o   97.473   1.6418   95.134   3.2003   94.152   4.4877   96.151   4.5650   96.961   2.3142   97.984   2.3295 -1.022888 3.283593 
1 1 1   13    3   35 o  146.961   1.5717  216.200   4.6183  212.631   6.4433  219.970   6.6228  145.715   2.2109  148.206   2.2343 -2.491257 3.143299 
1 1 1   13    3   36 o   97.478   1.9238   94.898   3.7302   98.391   5.6158   92.139   4.9900   99.067   2.8343   95.888   2.6020 3.179977 3.847592 
1 1 1   13    3   37 o  237.371   1.9895  564.894   9.4447  567.695   13.418  562.143   13.297  237.953   2.8194  236.789   2.8077 1.164063 3.978981 
1 1 1   13    3   38 o   57.791   3.3182   35.069   3.6662   40.636   4.8038   27.302   5.6738   63.593   3.7770   51.989   5.4567 11.60375 6.636363 
1 1 1   13    3   39 o  114.078   1.5750  130.365   3.5934  131.116   5.0929  129.620   5.0707  114.406   2.2258  113.751   2.2289 0.6544266 3.149941 
1 1 1   13    3   40 o   65.067   2.1496   42.434   2.7933   39.359   3.8858   45.724   4.0183   62.625   3.1024   67.509   2.9761 -4.883579 4.299112 
1 1 1   13    3   41 o   32.431   4.2091   10.838   2.6675   9.7421   3.7192   11.999   3.8279   30.427   6.3222   34.434   5.5583 -4.007517 8.418131 
1 1 1   13    3   42 f   74.720   1.9315   56.052   2.8834   57.518   4.0230   54.504   4.1348   75.731   2.6561   73.708   2.8049 2.022652 3.862946 
1 1 1   13    3   43 o   17.842   5.0015   1.8202   2.6490   1.8280   3.6697   1.8118   3.8278   17.716   7.0060   17.969   7.1397 -0.2529030 10.00302 
1 1 1   13    3   44 o   46.925   2.9197   22.196   2.7396   21.581   3.8515   22.827   3.8978   46.264   4.1625   47.587   4.0955 -1.322998 5.839500 
1 1 1   13    3   45 f   77.368   1.9203   60.125   2.9691   61.951   4.1638   58.236   4.2352   78.571   2.6497   76.165   2.7802 2.405785 3.840641 
1 1 1   13    3   46 o   86.224   1.8005   74.578   3.1047   73.332   4.3613   75.859   4.4209   85.493   2.5507   86.955   2.5420 -1.461975 3.601081 
1 1 1   13    3   47 o   28.595   4.8219   8.7094   2.7310   7.4771   3.8250   9.9908   3.9005   26.512   7.0784   30.678   6.5496 -4.166248 9.643706 
1 1 1   13    3   48 o  161.188   1.6168  260.540   5.2109  266.539   7.4711  254.859   7.2714  162.992   2.2919  159.383   2.2811 3.608658 3.233600 
1 1 1   13    3   49 o   49.239   2.8444   24.482   2.7996   23.404   3.9132   25.612   4.0069   48.124   4.0658   50.353   3.9788 -2.229687 5.688730 
1 1 1   13    3   50 o  133.216   1.5776  178.063   4.2030  179.038   5.9325  177.079   5.9553  133.584   2.2205  132.847   2.2414 0.7370148 3.155104 
1 1 1   13    3   51 o   48.171   2.8896   23.487   2.7829   23.282   3.8779   23.706   3.9959   47.959   4.0429   48.382   4.1296 -0.4224205 5.779135 
1 1 1   13    3   52 o   89.735   1.8165   80.902   3.2581   79.366   4.5140   82.572   4.7075   88.852   2.5402   90.618   2.5974 -1.766319 3.633039 
1 1 1   13    3   53 o  102.508   1.6978  105.450   3.4779  101.237   4.8035  110.092   5.0422  100.361   2.3931  104.655   2.4090 -4.293770 3.395607 
1 1 1   13    3   54 o   27.282   5.1913   8.0845   2.8979   7.4165   4.0322   8.7981   4.1677   26.160   7.3846   28.404   7.2983 -2.244217 10.38255 
1 1 1   13    3   55 o   16.910   5.0491   0.3352   3.0004   2.0311   4.1858  -1.4569   4.3030   18.511   7.4260   15.309   6.8431 3.201971 10.09818 
1 1 1   13    3   56 o   71.905   2.3029   52.379   3.3077   54.666   4.6403   50.017   4.7161   73.529   3.1554   70.282   3.3551 3.246475 4.605814 
1 1 1   13    3   57 o   27.877   5.5066   8.5772   3.1862   8.4683   4.4456   8.6922   4.5689   27.707   7.7322   28.046   7.8425 -0.3394375 11.01325 
1 1 1   13    3   58 o   65.771   2.6348   44.038   3.4625   46.187   4.8934   41.883   4.9001   67.408   3.6297   64.135   3.8202 3.273529 5.269573 
1 1 1   13    3   59 o   26.985   5.4184   7.9133   3.2887   11.830   4.6345   3.9402   4.6677   32.702   7.2762   21.269   8.0309 11.43287 10.83690 
1 1 1   13    3   60 o   68.512   2.4647   47.718   3.3741   49.721   4.7526   45.682   4.7912   69.990   3.3952   67.034   3.5737 2.956436 4.929331 
1 1 1   13    3   61 o   19.232   5.4672   2.3736   3.2182   2.3577   4.5902   2.3890   4.5132   19.266   7.7566   19.198   7.7070 0.6828499E-01 10.93448 
1 1 1   13    3   62 o   37.227   4.4507   14.961   3.2027   17.290   4.5212   12.614   4.5375   40.657   5.5602   33.797   6.9512 6.859592 8.901402 
1 1 1   13    3   63 o   14.172   4.6378  -3.2898   3.1416  -1.9764   4.3998  -4.6560   4.4872   14.965   6.7924   13.379   6.3168 1.586274 9.275674 
1 1 1   13    3   64 o   24.043   5.6716   6.1125   3.1875   5.6245   4.2889   6.7147   4.7639   23.149   7.8076   24.938   8.2285 -1.788950 11.34315 
1 1 1   13    3   65 o   20.980   5.3503   3.6751   3.0743   6.8825   4.4148   0.6555   4.2836   24.989   7.9022   16.972   7.2151 8.016069 10.70057 
1 1 1   13    3   66 o   69.409   2.3646   49.040   3.2800   48.871   4.5458   49.224   4.7373   69.308   3.2794   69.510   3.4076 -0.2028656 4.729298 
1 1 1   13    3   67 o   19.209   5.4546   1.9293   3.3230  -0.5943   4.5824   4.7283   4.8260   16.286   7.1889   22.132   8.2054 -5.846025 10.90917 
1 1 1   13    3   68 o   19.187   5.6984   1.4829   3.7066   2.0096   5.1311   0.9081   5.3601   19.539   8.0767   18.835   8.0408 0.7040977 11.39680 
1 1 1   13    3   69 o   17.306   5.6263  -3.2625   4.4809  -4.7540   6.2989  -1.7345   6.3756   16.374   7.6703   18.237   8.2332 -1.863565 11.25253 
1 1 1   13    3   70 o   30.197   7.1153   10.131   5.5304   3.5502   7.8945   16.472   7.7497   23.714   9.9234   36.680   10.200 -12.96630 14.23069 
1 1 1   13    3   71 o   20.238   6.6427  -4.7626   6.5130  -2.0609   9.2153  -7.4591   9.2063   21.456   9.7625   19.021   9.0107 2.434658 13.28532 
1 1 1   13    3   72 f   41.783   8.5296   23.148   7.6316   27.283   10.812   19.043   10.774   45.830   11.743   37.736   12.374 8.093689 17.05913 
1 1 1   13    3   73 o   79.759   8.8846   81.710   12.781  151.276   20.673   38.663   16.262  111.768   9.2481   47.751   15.173 64.01614 17.76926 
1 1 1   13    3   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3   75 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    3   76 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4    0 o   72.744   2.9596   54.091   4.1939   56.814   5.5140   50.354   6.4597   75.053   3.6924   70.435   4.6264 0.000000 0.000000 
1 1 1   13    4    1 o   92.906   1.7186   86.253   3.1874   94.065   4.6096   79.095   4.4122   96.932   2.3777   88.881   2.4821 8.051399 3.437224 
1 1 1   13    4    2 o  166.577   1.5962  277.738   5.3174  280.096   7.5659  275.437   7.4749  167.275   2.2615  165.878   2.2531 1.396423 3.192342 
1 1 1   13    4    3 o   87.057   1.7955   75.853   3.1232   71.336   4.3675   80.580   4.4679   84.404   2.5873   89.710   2.4902 -5.306602 3.590966 
1 1 1   13    4    4 o   86.927   1.8156   75.608   3.1522   70.251   4.3962   81.276   4.5221   83.758   2.6243   90.096   2.5096 -6.338432 3.631167 
1 1 1   13    4    5 o   44.776   3.2267   20.175   2.8525   16.162   3.9524   24.538   4.1209   40.103   4.9278   49.449   4.1668 -9.346416 6.453321 
1 1 1   13    4    6 o  117.653   1.5636  138.467   3.6781  134.170   5.1286  143.018   5.2779  115.774   2.2149  119.531   2.2077 -3.756790 3.127290 
1 1 1   13    4    7 o  138.366   1.5302  191.633   4.2343  194.963   6.0002  188.331   5.9761  139.564   2.1496  137.168   2.1784 2.396103 3.060453 
1 1 1   13    4    8 o   73.774   2.1853   54.873   3.1856   52.115   4.8281   57.000   4.2394   72.110   3.3477   75.438   2.8099 -3.328445 4.370671 
1 1 1   13    4    9 o  107.324   1.6001  115.271   3.4325  120.960   4.8983  109.782   4.8114  109.927   2.2280  104.721   2.2973 5.205795 3.200213 
1 1 1   13    4   10 o  127.306   1.5229  162.099   3.8760  167.459   5.5683  157.061   5.3986  129.346   2.1525  125.266   2.1549 4.080086 3.045754 
1 1 1   13    4   11 o   45.404   3.1004   20.771   2.7996   18.249   3.9599   23.292   3.9586   42.628   4.6447   48.181   4.1081 -5.553135 6.200752 
1 1 1   13    4   12 o   54.264   2.6354   29.525   2.8600   29.358   4.0259   29.695   4.0637   54.109   3.7202   54.418   3.7338 -0.3087654 5.270769 
1 1 1   13    4   13 o   54.168   2.6419   29.468   2.8515   26.356   4.0078   32.658   4.0578   51.260   3.9093   57.076   3.5547 -5.815376 5.283826 
1 1 1   13    4   14 o  100.295   1.6392  100.551   3.2848   94.710   4.5565  106.872   4.7399   97.265   2.3423  103.324   2.2937 -6.058800 3.278321 
1 1 1   13    4   15 o   51.895   2.6952   27.011   2.7888   29.898   3.9966   24.272   3.8934   54.603   3.6597   49.187   3.9578 5.416069 5.390481 
1 1 1   13    4   16 o   42.448   3.3219   18.304   2.7696   22.340   3.9267   14.309   3.9069   47.178   4.1616   37.719   5.1789 9.458256 6.643773 
1 1 1   13    4   17 o   73.485   2.0277   54.094   2.9799   53.666   4.1801   54.536   4.2491   73.190   2.8557   73.780   2.8795 -0.5899734 4.055430 
1 1 1   13    4   18 o   51.230   2.7595   26.340   2.8269   25.906   4.0087   26.770   3.9872   50.808   3.9449   51.652   3.8597 -0.8441086 5.519051 
1 1 1   13    4   19 o   61.593   2.3296   38.011   2.8689   38.862   4.1191   37.210   3.9980   62.261   3.3079   60.925   3.2811 1.336861 4.659212 
1 1 1   13    4   20 o  105.967   1.5980  112.355   3.3849  114.397   4.8825  110.465   4.6968  106.893   2.2838  105.042   2.2357 1.850555 3.195964 
1 1 1   13    4   21 o  170.290   1.6097  289.979   5.4784  281.252   7.5742  299.554   7.9337  167.607   2.2595  172.972   2.2933 -5.364304 3.219433 
1 1 1   13    4   22 o   75.488   2.1439   57.095   3.1935   57.182   4.9379   57.032   4.1869   75.525   3.2691   75.452   2.7746 0.7282257E-01 4.287786 
1 1 1   13    4   23 o   98.428   1.6357   96.810   3.2167  101.512   4.6802   92.600   4.4284  100.688   2.3241   96.168   2.3024 4.520134 3.271471 
1 1 1   13    4   24 o   49.039   2.8781   24.448   2.7691   29.900   3.9174   19.003   3.9148   54.594   3.5877   43.484   4.5014 11.11029 5.756212 
1 1 1   13    4   25 o   39.900   3.4508   16.060   2.7362   13.880   3.8438   18.301   3.8959   37.131   5.1759   42.668   4.5653 -5.536789 6.901608 
1 1 1   13    4   26 o  121.994   1.5437  149.003   3.7665  149.000   5.3139  149.006   5.3396  121.994   2.1779  121.995   2.1884 -0.1777649E-02 3.087497 
1 1 1   13    4   27 o   72.477   2.0021   52.622   2.9010   54.703   4.1343   50.604   4.0717   73.890   2.7976   71.064   2.8648 2.826164 4.004188 
1 1 1   13    4   28 o  174.485   1.6235  304.791   5.6650  309.328   8.0853  300.416   7.9396  175.760   2.3001  173.210   2.2919 2.549454 3.247041 
1 1 1   13    4   29 o  134.689   1.5336  181.617   4.1311  179.106   5.8099  184.184   5.8752  133.748   2.1719  135.631   2.1659 -1.883392 3.067290 
1 1 1   13    4   30 o   75.442   2.0141   57.180   3.0283   59.041   4.1546   55.071   4.4234   76.763   2.7061   74.122   2.9839 2.640930 4.028233 
1 1 1   13    4   31 o  196.592   1.7387  387.102   6.8362  385.941   9.6390  388.278   9.6971  196.296   2.4552  196.888   2.4626 -0.5925598 3.477420 
1 1 1   13    4   32 o   97.822   1.8966   95.659   3.6887   97.817   5.5534   93.955   4.9344   98.798   2.8105   96.846   2.5476 1.951454 3.793275 
1 1 1   13    4   33 o  151.519   1.5711  229.845   4.7605  225.599   6.6744  234.242   6.7919  150.095   2.2234  152.944   2.2204 -2.848755 3.142217 
1 1 1   13    4   34 o  108.548   1.7797  119.049   3.8050  111.756   5.8125  124.519   5.0335  105.593   2.7523  111.502   2.2571 -5.908890 3.559460 
1 1 1   13    4   35 o  110.744   1.5993  122.829   3.5420  121.762   4.9695  123.931   5.0498  110.256   2.2536  111.232   2.2699 -0.9760132 3.198647 
1 1 1   13    4   36 o  163.028   1.6227  266.204   5.2902  263.799   7.4076  268.707   7.5577  162.278   2.2824  163.778   2.3073 -1.499496 3.245437 
1 1 1   13    4   37 o   68.106   2.4780   47.634   3.2988   39.326   4.9156   54.441   4.4496   62.544   3.9297   73.668   3.0200 -11.12414 4.956093 
1 1 1   13    4   38 o   91.594   1.7213   84.079   3.1521   87.013   4.4724   81.183   4.4434   93.184   2.3997   90.003   2.4685 3.181152 3.442678 
1 1 1   13    4   39 o   17.801   5.0443   1.6069   2.7275   1.5395   3.8443   1.6753   3.8704   17.695   7.1090   17.906   7.1584 -0.2117023 10.08868 
1 1 1   13    4   40 o   66.256   2.1506   44.069   2.8489   44.612   3.9953   43.509   4.0634   66.675   2.9961   65.838   3.0859 0.8366165 4.301128 
1 1 1   13    4   41 f   48.226   2.8952   23.516   2.7808   25.087   3.8539   21.810   4.0163   49.931   3.8592   46.520   4.3168 3.411407 5.790339 
1 1 1   13    4   42 o   84.212   1.8307   71.148   3.0822   71.840   4.3135   70.427   4.4057   84.634   2.5483   83.790   2.6290 0.8443909 3.661358 
1 1 1   13    4   43 o   37.324   3.8895   14.584   2.7717   17.135   3.8253   11.765   4.0216   41.179   4.6447   33.469   6.2402 7.709373 7.779059 
1 1 1   13    4   44 o   41.456   3.3768   17.365   2.7981   16.557   3.8933   18.228   4.0242   40.456   4.8117   42.456   4.7392 -1.999981 6.753697 
1 1 1   13    4   45 o  138.411   1.5827  192.051   4.3811  193.934   6.2274  190.207   6.1646  139.083   2.2387  137.740   2.2378 1.342514 3.165363 
1 1 1   13    4   46 o   48.716   2.9138   23.950   2.8376   22.907   3.9716   25.038   4.0556   47.628   4.1694   49.805   4.0714 -2.177147 5.827590 
1 1 1   13    4   47 o  131.198   1.6056  172.592   4.2118  168.341   5.8735  177.092   6.0430  129.536   2.2671  132.859   2.2742 -3.322571 3.211192 
1 1 1   13    4   48 o   93.696   1.7768   88.075   3.3269   83.213   4.6400   93.219   4.7728   91.032   2.5485   96.361   2.4765 -5.328896 3.553623 
1 1 1   13    4   49 o   53.478   2.7549   28.848   2.9408   26.412   4.0796   31.483   4.2431   51.118   3.9903   55.838   3.7995 -4.719986 5.509888 
1 1 1   13    4   50 o   21.862   5.3749   4.4798   2.9071   3.3105   4.0795   5.6863   4.1437   20.126   7.5277   23.599   7.6742 -3.473114 10.74990 
1 1 1   13    4   51 o   54.074   2.8211   29.582   3.0484   27.991   4.2284   31.303   4.3987   52.557   4.0227   55.591   3.9563 -3.034077 5.642237 
1 1 1   13    4   52 o   98.082   1.8419   96.782   3.6128   96.867   5.0755   96.695   5.1437   98.129   2.5861   98.034   2.6234 0.9532166E-01 3.683802 
1 1 1   13    4   53 o   28.987   5.1641   9.2269   3.0164   10.677   4.1767   7.6455   4.3610   31.406   6.8398   26.568   7.7387 4.837608 10.32817 
1 1 1   13    4   54 o   38.397   4.1102   15.282   3.1523   15.505   4.3694   15.040   4.5522   38.728   5.6412   38.067   5.9792 0.6610298 8.220325 
1 1 1   13    4   55 o   57.947   2.8459   34.295   3.2870   36.555   4.5779   31.891   4.7226   59.975   3.8165   55.919   4.2228 4.056561 5.691860 
1 1 1   13    4   56 o   22.451   5.5116   4.6430   3.2501   7.5931   4.4582   1.2967   4.7481   26.362   7.8655   18.541   7.7232 7.821074 11.02329 
1 1 1   13    4   57 o   53.238   3.2114   29.045   3.4145   26.990   4.7608   31.221   4.9000   51.270   4.6428   55.205   4.4380 -3.934677 6.422750 
1 1 1   13    4   58 o   49.779   3.4349   25.567   3.4170   26.161   4.7766   24.943   4.8900   50.409   4.7379   49.149   4.9747 1.259926 6.869858 
1 1 1   13    4   59 o   87.029   2.1195   76.732   3.6825   81.649   5.1916   71.754   5.2241   89.875   2.8883   84.184   3.1028 5.691010 4.239030 
1 1 1   13    4   60 o   43.989   3.8347   20.196   3.3612   18.353   4.7686   22.017   4.7385   41.901   5.6904   46.077   5.1419 -4.176445 7.669397 
1 1 1   13    4   61 o   37.864   4.5652   15.643   3.3016   11.630   4.6528   19.714   4.6858   32.258   7.3701   43.471   5.3896 -11.21282 9.130463 
1 1 1   13    4   62 o   33.491   5.0181   12.404   3.2586   12.226   4.5931   12.585   4.6237   33.233   7.1167   33.750   7.0766 -0.5171509 10.03626 
1 1 1   13    4   63 o   45.816   3.5751   21.880   3.2519   24.198   4.5262   19.407   4.6751   48.456   4.6704   43.176   5.4140 5.280445 7.150102 
1 1 1   13    4   64 o   17.942   5.3033   1.0720   3.2215   2.5899   4.5755  -0.4202   4.5366   19.452   7.7804   16.432   7.2086 3.020023 10.60656 
1 1 1   13    4   65 o   54.188   3.1126   30.287   3.3639   27.545   4.7242   33.106   4.7911   51.634   4.5747   56.742   4.2219 -5.108009 6.225152 
1 1 1   13    4   66 o   26.962   5.9034   8.2306   3.5212   7.1591   4.8809   9.3935   5.0849   25.363   8.3290   28.561   8.3682 -3.198448 11.80676 
1 1 1   13    4   67 o   40.873   4.8425   18.418   3.7989   21.097   5.2276   15.420   5.5301   44.743   5.8418   37.002   7.7248 7.740879 9.685005 
1 1 1   13    4   68 o   35.942   6.3197   15.183   4.5292   15.543   6.4089   14.825   6.4016   36.408   8.8706   35.477   9.0036 0.9314919 12.63931 
1 1 1   13    4   69 o   19.094   6.2011  -6.1571   5.7254   2.0651   8.1622 -14.1214   8.0332   22.901   9.8540   15.288   7.5307 7.612638 12.40212 
1 1 1   13    4   70 o   46.713   6.7591   26.420   6.2029   34.469   8.6937   18.072   8.8529   55.684   7.8063   37.742   11.036 17.94205 13.51816 
1 1 1   13    4   71 o   25.729   7.7096   4.4293   6.8828   4.9894   9.7150   3.8648   9.7525   26.086   10.967   25.371   10.839 0.7150536 15.41929 
1 1 1   13    4   72 o   51.082   7.5932   34.222   7.7779   47.846   11.112   21.134   10.891   63.773   8.7119   38.391   12.439 25.38174 15.18641 
1 1 1   13    4   73 o   62.878   10.212   60.349   12.646   52.603   18.277   67.464   17.517   56.582   15.639   69.173   13.136 -12.59124 20.42439 
1 1 1   13    4   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    4   75 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    5    0 o   79.345   2.7652   62.763   4.3367   54.478   5.8036   73.239   6.5258   73.431   3.9763   85.259   3.8438 0.000000 0.000000 
1 1 1   13    5    1 o   46.376   3.1096   21.848   2.8067   15.863   3.9130   28.191   4.0281   39.733   4.9242   53.019   3.7987 -13.28635 6.219147 
1 1 1   13    5    2 o   97.451   1.6788   95.089   3.2713   92.770   4.6286   97.402   4.6241   96.262   2.4042   98.639   2.3439 -2.376823 3.357689 
1 1 1   13    5    3 o  159.580   1.5649  254.850   4.9938  252.254   6.9841  257.566   7.1431  158.749   2.1997  160.410   2.2265 -1.660889 3.129881 
1 1 1   13    5    4 o   56.337   2.6942   32.347   2.9862   36.976   4.0908   27.066   4.3694   60.740   3.3674   51.934   4.2066 8.805679 5.388449 
1 1 1   13    5    5 o   92.251   1.7329   85.264   3.1949   87.397   4.4708   83.039   4.5672   93.433   2.3925   91.069   2.5076 2.364273 3.465837 
1 1 1   13    5    6 o   33.014   4.3407   11.223   2.7937   12.841   3.9645   9.6275   3.9376   35.725   5.5486   30.304   6.6767 5.421669 8.681338 
1 1 1   13    5    7 o   94.086   1.7256   88.636   3.2467   89.205   4.5603   88.051   4.6233   94.393   2.4156   93.778   2.4650 0.6149597 3.451286 
1 1 1   13    5    8 o   58.746   2.4271   34.498   2.8406   39.007   4.1285   30.445   3.9145   62.386   3.3088   55.106   3.5518 7.280251 4.854248 
1 1 1   13    5    9 o  100.716   1.6402  101.512   3.3033   99.334   4.6202  103.789   4.7248   99.611   2.3191  101.821   2.3202 -2.209221 3.280473 
1 1 1   13    5   10 o  114.905   1.5479  132.186   3.5559  131.249   5.0869  133.082   4.9726  114.505   2.2212  115.305   2.1563 -0.8002396 3.095739 
1 1 1   13    5   11 o   71.388   2.1847   51.690   3.0764   42.746   4.4159   60.126   4.2884   65.300   3.3813   77.477   2.7675 -12.17730 4.369439 
1 1 1   13    5   12 o  160.103   1.5581  256.592   4.9889  257.873   7.0923  255.338   7.0191  160.498   2.2095  159.708   2.1975 0.7897339 3.116192 
1 1 1   13    5   13 o   96.973   1.6697   94.106   3.2369   98.191   4.6319   90.206   4.5254   99.031   2.3386   94.916   2.3839 4.114227 3.339477 
1 1 1   13    5   14 o  142.371   1.5155  202.902   4.3153  201.654   6.0820  204.167   6.1238  141.931   2.1426  142.812   2.1440 -0.8814545 3.031082 
1 1 1   13    5   15 o   98.648   2.0127   95.475   3.7618  103.723   6.5751   91.462   4.5867  101.723   3.2319   95.572   2.3996 6.150192 4.025307 
1 1 1   13    5   16 o  170.275   1.7021  289.412   5.7416  283.918   7.5816  296.799   8.7919  168.401   2.2511  172.150   2.5535 -3.749191 3.404102 
1 1 1   13    5   17 f  175.725   1.6249  309.167   5.7104  309.045   8.1064  309.287   8.0455  175.690   2.3070  175.760   2.2888 -0.7041931E-01 3.249733 
1 1 1   13    5   18 o  162.138   1.7155  264.477   5.5243  251.283   8.1920  275.481   7.4813  158.397   2.5859  165.879   2.2551 -7.481888 3.431060 
1 1 1   13    5   19 o   86.905   1.9722   75.646   3.3772   75.759   5.2483   75.567   4.4119   86.947   3.0181   86.863   2.5396 0.8339691E-01 3.944431 
1 1 1   13    5   20 o  157.802   1.8484  249.405   5.8330  250.637   8.3236  248.216   8.1767  158.183   2.6310  157.421   2.5971 0.7621918 3.696892 
1 1 1   13    5   21 o  221.845   1.8698  492.945   8.2954  489.085   11.636  496.935   11.829  220.963   2.6330  222.726   2.6556 -1.762894 3.739655 
1 1 1   13    5   22 o  100.599   1.8109  102.500   3.5953   92.791   5.3830  110.318   4.8307   96.234   2.7968  104.963   2.3011 -8.729149 3.621829 
1 1 1   13    5   23 o   85.311   1.9192   73.312   3.2540   68.411   4.7763   77.558   4.4453   82.625   2.8903   87.997   2.5258 -5.372200 3.838475 
1 1 1   13    5   24 o  182.059   1.6610  331.904   6.0478  331.166   8.5235  332.652   8.5826  181.856   2.3435  182.262   2.3544 -0.4065247 3.321946 
1 1 1   13    5   25 o  117.123   1.5539  137.342   3.6396  134.743   5.1346  139.967   5.1598  116.008   2.2130  118.237   2.1820 -2.229462 3.107806 
1 1 1   13    5   26 o   45.137   3.1033   20.589   2.7831   18.106   3.9704   22.986   3.9022   42.432   4.6786   47.842   4.0782 -5.409836 6.206503 
1 1 1   13    5   27 o  126.105   1.5391  159.215   3.8815  159.934   5.5292  158.517   5.4502  126.385   2.1874  125.825   2.1658 0.5596619 3.078245 
1 1 1   13    5   28 o   98.446   1.6498   96.895   3.2441  104.093   4.6856   90.268   4.4960  101.954   2.2979   94.938   2.3678 7.015739 3.299545 
1 1 1   13    5   29 o  146.872   1.5519  215.990   4.5586  215.651   6.4416  216.330   6.4521  146.756   2.1947  146.987   2.1948 -0.2309265 3.103816 
1 1 1   13    5   30 o  111.436   1.5887  124.271   3.5397  127.601   5.0851  121.141   4.9303  112.883   2.2524  109.989   2.2413 2.893974 3.177480 
1 1 1   13    5   31 f  133.878   1.5438  179.214   4.1301  185.763   5.9950  173.297   5.6979  136.201   2.2008  131.555   2.1656 4.646576 3.087601 
1 1 1   13    5   32 o   78.327   2.1178   60.848   3.2537   64.851   5.2014   58.275   4.1703   80.402   3.2346   76.251   2.7346 4.151367 4.235643 
1 1 1   13    5   33 o  150.291   1.5584  226.151   4.6835  222.230   6.5482  230.258   6.7015  148.958   2.1980  151.624   2.2099 -2.665527 3.116876 
1 1 1   13    5   34 o   74.907   1.9841   56.255   2.9723   56.025   4.1787   56.491   4.2287   74.753   2.7950   75.061   2.8168 -0.3083038 3.968209 
1 1 1   13    5   35 o   84.987   1.8365   72.388   3.1209   74.596   4.4377   70.228   4.3900   86.271   2.5719   83.703   2.6223 2.567757 3.673079 
1 1 1   13    5   36 o   74.549   2.0097   55.735   2.9963   55.662   4.2315   55.809   4.2435   74.500   2.8399   74.598   2.8442 -0.9819794E-01 4.019306 
1 1 1   13    5   37 o   35.490   4.0491   12.966   2.7922   14.687   3.9754   11.290   3.9227   38.131   5.2127   32.848   6.1975 5.282825 8.098218 
1 1 1   13    5   38 o  118.306   1.5988  140.241   3.7830  140.332   5.3342  140.148   5.3658  118.345   2.2537  118.266   2.2685 0.7939148E-01 3.197669 
1 1 1   13    5   39 o  107.134   1.8444  116.134   3.8938  108.340   5.9253  122.058   5.1657  103.913   2.8511  110.356   2.3405 -6.442772 3.688704 
1 1 1   13    5   40 o   92.124   1.7631   85.208   3.2443   88.988   4.5506   81.300   4.6266   94.212   2.4151   90.036   2.5693 4.176613 3.526194 
1 1 1   13    5   41 o  104.010   1.6678  108.476   3.4691  109.729   4.8947  107.212   4.9174  104.616   2.3394  103.404   2.3777 1.211533 3.335596 
1 1 1   13    5   42 f   69.772   2.1230   48.990   2.9566   51.986   4.1511   45.906   4.2120   71.952   2.8846   67.591   3.1158 4.361366 4.246072 
1 1 1   13    5   43 o  103.560   1.8840  108.877   3.8138  114.196   4.9692  101.253   5.9492  106.717   2.3282  100.403   2.9626 6.313812 3.768009 
1 1 1   13    5   44 o   99.636   1.7059   99.538   3.3981   98.065   4.7318  101.107   4.8831   98.877   2.3928  100.394   2.4320 -1.516762 3.411716 
1 1 1   13    5   45 o   39.328   3.9177   16.272   2.8941   21.184   4.1128   11.453   4.0733   45.748   4.4951   32.909   6.4177 12.83873 7.835348 
1 1 1   13    5   46 o   90.380   1.8349   82.067   3.3153   84.544   4.6775   79.567   4.6997   91.757   2.5488   89.002   2.6402 2.754982 3.669793 
1 1 1   13    5   47 o   23.389   5.1802   5.2426   2.9635   8.7216   4.1278   1.5423   4.2571   28.508   7.2268   18.271   7.4236 10.23745 10.36038 
1 1 1   13    5   48 o   20.440   5.3728   3.4554   2.9416   3.8352   4.0647   3.0378   4.2624   20.850   7.5548   20.030   7.6415 0.8201084 10.74562 
1 1 1   13    5   49 o   66.938   2.3836   45.166   3.1884   42.623   4.4462   47.859   4.5745   64.990   3.4207   68.885   3.3204 -3.894234 4.767220 
1 1 1   13    5   50 o   61.765   2.5402   38.604   3.1341   40.614   4.4201   36.571   4.4447   63.403   3.4857   60.127   3.6961 3.276665 5.080473 
1 1 1   13    5   51 o   25.848   5.4775   7.1607   3.0548   6.8376   4.2955   7.4913   4.3451   25.327   7.7539   26.369   7.7387 -1.041462 10.95494 
1 1 1   13    5   52 o   38.824   4.2602   16.120   3.1434   19.624   4.3844   12.415   4.5091   43.755   5.0102   33.892   6.8917 9.862690 8.520439 
1 1 1   13    5   53 o   15.158   4.8367  -2.5554   3.1947  -5.0102   4.4563   0.0402   4.5823   13.208   6.2626   17.107   7.3725 -3.899942 9.673322 
1 1 1   13    5   54 o   16.367   5.0925  -0.7989   3.2425  -0.2254   4.5180  -1.4080   4.6562   16.736   7.2678   15.997   7.1352 0.7395973 10.18493 
1 1 1   13    5   55 o   21.624   5.7152   4.1172   3.3197   4.1257   4.5564   4.1075   4.8466   21.485   7.9715   21.763   8.1921 -0.2785301 11.43042 
1 1 1   13    5   56 o   53.392   3.2993   29.271   3.5205   27.725   4.9123   30.902   5.0478   51.925   4.7302   54.860   4.6006 -2.935280 6.598578 
1 1 1   13    5   57 o   57.705   3.0899   34.080   3.5629   32.261   4.9344   36.060   5.1498   56.091   4.3986   59.320   4.3407 -3.229698 6.179754 
1 1 1   13    5   58 f   28.237   5.7526   8.9081   3.4222   9.0221   4.7214   8.7818   4.9675   28.417   7.9809   28.058   8.2872 0.3588028 11.50528 
1 1 1   13    5   59 o   35.716   5.0441   14.057   3.4747   13.589   4.8308   14.559   5.0017   35.084   7.1325   36.348   7.1345 -1.263912 10.08829 
1 1 1   13    5   60 o   41.250   4.2385   17.949   3.4871   19.430   4.9353   16.473   4.9277   43.040   5.7334   39.459   6.2441 3.580685 8.477064 
1 1 1   13    5   61 o   30.388   5.4848   10.352   3.3709   8.5530   4.7037   12.251   4.8332   27.629   8.0335   33.147   7.4695 -5.518019 10.96951 
1 1 1   13    5   62 o   37.694   4.6041   15.253   3.3963   15.865   4.8040   14.641   4.8022   38.795   6.1915   36.592   6.8160 2.203613 9.208243 
1 1 1   13    5   63 o   19.557   5.6318   2.2863   3.4726   2.3344   4.8798   2.2369   4.9429   19.563   7.9483   19.551   7.9807 0.1195335E-01 11.26350 
1 1 1   13    5   64 o   25.767   5.7341   7.2100   3.4941   10.401   4.8944   3.8930   4.9899   30.195   7.9821   21.339   8.2343 8.856144 11.46815 
1 1 1   13    5   65 f   32.215   5.7153   11.957   3.6855   12.888   5.1799   11.002   5.2449   33.595   7.8441   30.835   8.3143 2.760595 11.43055 
1 1 1   13    5   66 o   22.962   6.3228   4.5475   4.1741   4.3643   5.7254   4.7554   6.0982   22.591   8.7990   23.333   9.0824 -0.7413559 12.64565 
1 1 1   13    5   67 o   20.544   6.2425   1.1009   4.6609  -0.5231   6.8198   2.5243   6.3847   19.659   8.7122   21.428   8.9427 -1.768824 12.48495 
1 1 1   13    5   68 o   28.892   7.3894   8.6560   5.8174   14.372   8.3646   3.3012   8.0961   34.064   10.888   23.720   9.9934 10.34356 14.77881 
1 1 1   13    5   69 o   23.761   7.0411   1.2836   6.1882  -6.6726   8.8004   9.0654   8.7034   18.857   8.8864   28.665   10.924 -9.807934 14.08220 
1 1 1   13    5   70 o   21.834   6.9805  -2.2015   6.5467  -5.8291   8.7958   2.3042   9.8026   19.213   9.0119   24.454   10.663 -5.240732 13.96104 
1 1 1   13    5   71 o   29.338   7.7721   10.385   6.5239   14.906   8.7674   4.7757   9.7654   33.434   11.163   25.242   10.817 8.191875 15.54419 
1 1 1   13    5   72 o   26.366   8.8920  -4.8505   12.916  -1.3246   19.592  -7.5605   17.176   27.789   13.155   24.942   11.967 2.847025 17.78401 
1 1 1   13    5   73 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    5   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    6    0 o  118.520   2.2325  140.367   5.2709  133.181   7.1556  148.890   7.7935  115.216   3.1103  121.824   3.2036 0.000000 0.000000 
1 1 1   13    6    1 o   81.632   2.1284   66.711   3.4733   64.545   4.8250   69.040   5.0037   80.258   3.0059   83.005   3.0141 -2.747498 4.256822 
1 1 1   13    6    2 o  111.174   1.6148  123.741   3.5905  123.967   5.0876  123.517   5.0679  111.275   2.2861  111.073   2.2814 0.2016525 3.229656 
1 1 1   13    6    3 o   80.563   2.0975   63.759   3.3405   73.635   5.2329   56.966   4.3398   85.720   3.0523   75.405   2.8776 10.31487 4.194936 
1 1 1   13    6    4 o   79.159   1.9651   62.771   3.1111   62.308   4.3911   63.238   4.4084   78.866   2.7839   79.453   2.7742 -0.5866928 3.930202 
1 1 1   13    6    5 o   78.875   1.9470   62.319   3.0707   60.556   4.3256   64.110   4.3599   77.749   2.7818   80.001   2.7249 -2.251892 3.893990 
1 1 1   13    6    6 o  101.350   1.6512  102.845   3.3468  102.689   4.7107  103.003   4.7558  101.273   2.3257  101.427   2.3444 -0.1537628 3.302354 
1 1 1   13    6    7 o   52.081   2.7834   27.426   2.8730   31.233   4.0275   23.483   4.0996   55.803   3.6087   48.359   4.2387 7.443489 5.566808 
1 1 1   13    6    8 o   44.037   3.2123   19.505   2.8197   21.556   4.0191   17.518   3.9569   46.328   4.3377   41.747   4.7391 4.581322 6.424547 
1 1 1   13    6    9 o  121.341   1.5433  147.396   3.7452  147.272   5.2755  147.522   5.3176  121.290   2.1748  121.392   2.1903 -0.1020203 3.086569 
1 1 1   13    6   10 o  110.905   1.5751  123.144   3.4935  122.024   4.9464  124.260   4.9348  110.401   2.2402  111.409   2.2147 -1.008369 3.150168 
1 1 1   13    6   11 o   84.056   1.8582   70.776   3.1219   67.614   4.3974   73.988   4.4328   82.161   2.6761   85.951   2.5787 -3.790222 3.716331 
1 1 1   13    6   12 o  107.502   1.6194  115.522   3.4775  123.857   5.0196  107.831   4.8222  111.226   2.2565  103.777   2.3233 7.448586 3.238780 
1 1 1   13    6   13 o  148.497   1.6974  220.883   4.9766  221.277   6.5395  220.340   7.6712  148.670   2.1993  148.324   2.5860 0.3467712 3.394753 
1 1 1   13    6   14 o  115.753   1.8446  134.051   4.2650  124.877   5.9331  143.862   6.1353  111.656   2.6569  119.850   2.5596 -8.194405 3.689223 
1 1 1   13    6   15 o  148.780   1.5400  221.595   4.5822  219.625   6.4536  223.598   6.5072  148.113   2.1786  149.447   2.1771 -1.333755 3.079952 
1 1 1   13    6   16 f   34.598   4.6727   12.501   3.1183   11.219   4.7522   13.470   4.1323   32.637   7.4428   36.558   5.6516 -3.921730 9.345347 
1 1 1   13    6   17 o  116.425   1.7249  135.383   3.9644  138.001   6.1462  133.518   5.1878  117.374   2.6182  115.477   2.2462 1.896111 3.449737 
1 1 1   13    6   18 o  141.589   1.5481  200.712   4.3839  201.562   6.2091  199.867   6.1906  141.887   2.1880  141.290   2.1908 0.5978546 3.096260 
1 1 1   13    6   19 o   91.075   1.7572   83.034   3.1997   84.606   4.5956   81.555   4.4576   91.910   2.5001   90.239   2.4699 1.670494 3.514333 
1 1 1   13    6   20 o  105.688   1.6242  111.836   3.4322  115.360   4.8801  108.387   4.8281  107.337   2.2733  104.040   2.3203 3.297272 3.248309 
1 1 1   13    6   21 o  100.676   1.6543  101.497   3.3300  101.570   4.6548  101.420   4.7658  100.715   2.3109  100.637   2.3678 0.7779694E-01 3.308578 
1 1 1   13    6   22 o   81.438   1.8866   66.405   3.0718   64.160   4.2914   68.764   4.3988   80.027   2.6812   82.850   2.6547 -2.822968 3.773110 
1 1 1   13    6   23 o  133.063   1.5454  177.126   4.1105  172.698   5.7019  181.919   5.9310  131.334   2.1708  134.792   2.2001 -3.458328 3.090706 
1 1 1   13    6   24 o  198.858   1.7441  396.089   6.9364  397.177   9.8141  395.002   9.8049  199.132   2.4642  198.585   2.4687 0.5467377 3.488101 
1 1 1   13    6   25 o  195.225   1.7263  381.691   6.7398  385.035   9.6069  378.450   9.4580  196.065   2.4499  194.383   2.4328 1.681824 3.452634 
1 1 1   13    6   26 o  104.715   1.7168  109.475   3.5655  112.466   5.4362  107.216   4.7233  105.957   2.5653  103.473   2.2824 2.483719 3.433631 
1 1 1   13    6   27 o  105.073   1.6320  110.481   3.4280  115.205   4.9177  106.016   4.7809  107.257   2.2925  102.889   2.3233 4.368492 3.263954 
1 1 1   13    6   28 o  106.279   1.6007  113.112   3.4024  112.712   4.7941  113.519   4.8295  106.090   2.2594  106.468   2.2680 -0.3787308 3.201425 
1 1 1   13    6   29 f   23.837   5.2924   5.6643   3.0563   1.6653   4.8154   8.3619   3.9549   19.516   7.9084   28.159   7.0354 -8.643167 10.58484 
1 1 1   13    6   30 o   18.232   5.0135   1.4590   2.8075  -1.2741   3.9897   4.1400   3.9514   15.097   6.6804   21.367   7.4775 -6.270293 10.02699 
1 1 1   13    6   31 o   56.377   2.5259   31.893   2.8463   32.572   4.1130   31.270   3.9429   56.950   3.6110   55.805   3.5327 1.144558 5.051730 
1 1 1   13    6   32 o   51.564   2.8175   26.988   2.8410   34.127   4.0742   20.231   3.9637   58.298   3.4943   44.831   4.4207 13.46742 5.634960 
1 1 1   13    6   33 o  119.508   1.5719  143.039   3.7566  145.137   5.3592  141.012   5.2672  120.369   2.2262  118.646   2.2197 1.722351 3.143711 
1 1 1   13    6   34 o   62.205   2.5913   39.070   3.1432   38.016   5.0027   39.758   4.0404   61.473   4.0690   62.936   3.2099 -1.463276 5.182669 
1 1 1   13    6   35 o  181.782   1.6843  331.153   6.1234  330.729   8.6582  331.576   8.6613  181.666   2.3830  181.899   2.3808 -0.2329407 3.368523 
1 1 1   13    6   36 o   46.845   3.1300   22.131   2.9243   22.360   4.0014   21.867   4.2844   47.120   4.2459   46.569   4.6000 0.5509758 6.259980 
1 1 1   13    6   37 o  100.726   1.6906  101.690   3.4055  102.392   4.8458  101.006   4.7870  101.068   2.3973  100.383   2.3844 0.6850433 3.381162 
1 1 1   13    6   38 o   64.390   2.5369   41.304   3.2160   43.875   5.0757   39.579   4.1569   66.021   3.8440   62.759   3.3118 3.262527 5.073864 
1 1 1   13    6   39 o  122.825   1.5976  151.230   3.9243  152.292   5.5496  150.168   5.5501  123.258   2.2512  122.393   2.2673 0.8646469 3.195111 
1 1 1   13    6   40 o  104.913   1.7734  108.983   3.6873  120.885   5.6994  100.415   4.8357  109.764   2.5962  100.062   2.4163 9.701706 3.546705 
1 1 1   13    6   41 o  122.755   1.5895  150.943   3.9006  155.886   5.6144  146.331   5.4231  124.696   2.2513  120.814   2.2444 3.881264 3.178917 
1 1 1   13    6   42 o  124.357   1.6024  155.045   3.9842  160.505   5.6713  149.724   5.5984  126.523   2.2412  122.192   2.2908 4.330505 3.204816 
1 1 1   13    6   43 o  118.278   1.6305  140.351   3.8567  142.711   5.4547  137.992   5.4535  119.276   2.2866  117.281   2.3250 1.994644 3.260997 
1 1 1   13    6   44 o   34.204   4.3140   12.194   2.8802   12.892   4.0126   11.452   4.1366   35.546   5.6442   32.862   6.5257 2.684269 8.627981 
1 1 1   13    6   45 o   24.495   5.3908   6.2278   2.9199   6.0382   4.1191   6.4193   4.1398   24.190   7.6312   24.800   7.6161 -0.6100597 10.78151 
1 1 1   13    6   46 o   47.724   3.1318   23.059   2.9874   22.002   4.1543   24.191   4.2991   46.588   4.4585   48.860   4.3994 -2.271965 6.263630 
1 1 1   13    6   47 o   30.024   5.0545   9.7701   3.0199   11.798   4.2478   7.6969   4.2943   33.264   6.6198   26.785   7.6400 6.479496 10.10898 
1 1 1   13    6   48 o  104.394   1.7774  109.470   3.7093  106.826   5.1539  112.311   5.3426  103.090   2.4997  105.697   2.5273 -2.607269 3.554715 
1 1 1   13    6   49 o   27.225   5.4264   8.0311   3.0852   8.5788   4.3294   7.4660   4.3978   28.091   7.5446   26.359   7.8013 1.732830 10.85272 
1 1 1   13    6   50 o   75.307   2.2609   57.322   3.4015   60.113   4.7957   54.497   4.8255   77.174   3.1070   73.441   3.2853 3.733170 4.521830 
1 1 1   13    6   51 o   57.226   2.8778   33.206   3.2748   28.554   4.5002   38.443   4.7743   52.935   4.2507   61.517   3.8805 -8.581421 5.755559 
1 1 1   13    6   52 o   49.178   3.3871   24.811   3.3288   25.958   4.7103   23.667   4.7049   50.342   4.6783   48.014   4.8995 2.327293 6.774285 
1 1 1   13    6   53 o   40.901   4.2953   18.005   3.3230   22.265   4.6424   13.529   4.7586   46.527   4.9890   35.276   6.9935 11.25128 8.590652 
1 1 1   13    6   54 o   40.914   4.2483   17.548   3.4592   18.745   4.7867   16.239   5.0048   42.485   5.6334   39.343   6.3604 3.141682 8.496509 
1 1 1   13    6   55 o   26.904   5.8187   7.9868   3.4276   7.2214   4.8038   8.7806   4.8921   25.759   8.2528   28.048   8.2048 -2.289204 11.63739 
1 1 1   13    6   56 o   20.745   5.6634   3.3219   3.3946   4.7894   4.6739   1.6836   4.9383   22.363   8.1013   19.127   7.9161 3.236067 11.32678 
1 1 1   13    6   57 o   30.681   5.0109   10.228   3.4456   17.642   4.9017   2.9862   4.8443   41.028   5.9735   20.333   8.0469 20.69538 10.02174 
1 1 1   13    6   58 o   51.840   3.4383   27.852   3.5548   30.167   5.0254   25.534   5.0291   54.075   4.6467   49.605   5.0692 4.470642 6.876618 
1 1 1   13    6   59 o   29.601   5.5578   9.8245   3.4008   7.4225   4.7159   12.427   4.9089   25.892   8.1648   33.311   7.5426 -7.418840 11.11557 
1 1 1   13    6   60 o   43.445   4.1202   19.770   3.5607   17.264   4.9711   22.411   5.1026   40.509   6.1357   46.381   5.5007 -5.871449 8.240467 
1 1 1   13    6   61 o   28.252   5.8679   8.9568   3.6129   11.291   5.1189   6.6397   5.0999   31.551   8.0774   24.953   8.5138 6.597477 11.73580 
1 1 1   13    6   62 o   30.170   5.7928   10.391   3.6045   11.641   5.0775   9.1207   5.1176   32.007   7.9563   28.334   8.4217 3.672750 11.58567 
1 1 1   13    6   63 o   64.701   2.9279   43.022   3.7868   42.350   5.2558   43.746   5.4608   64.196   4.0935   65.205   4.1874 -1.008797 5.855865 
1 1 1   13    6   64 o   27.283   6.1849   8.4641   3.8132   8.3903   5.2983   8.5434   5.4923   27.168   8.6635   27.398   8.8291 -0.2301483 12.36971 
1 1 1   13    6   65 o   64.870   3.3676   43.679   4.3594   45.452   6.0568   41.775   6.2796   66.329   4.5657   63.411   4.9515 2.918190 6.735207 
1 1 1   13    6   66 o   48.883   4.8018   25.815   4.6920   24.912   6.6351   26.718   6.6359   47.959   6.9175   49.806   6.6617 -1.847233 9.603669 
1 1 1   13    6   67 o   42.611   6.8371   21.755   5.7020   22.715   8.0026   20.764   8.1264   43.773   9.4111   41.448   9.9206 2.325462 13.67428 
1 1 1   13    6   68 o   22.915   6.9236   2.5108   5.6346   3.5452   7.6705   1.2984   8.3043   23.401   9.7864   22.428   9.7965 0.9733143 13.84721 
1 1 1   13    6   69 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    6   70 o   58.042   5.3931   38.247   6.2435   34.744   8.5484   42.254   9.1407   55.080   7.7600   61.005   7.4918 -5.925186 10.78627 
1 1 1   13    6   71 o   33.705   10.351   14.803   13.363   25.624   19.185   4.6044   18.624   38.097   15.665   29.312   13.535 8.784565 20.70272 
1 1 1   13    6   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    6   73 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    7    0 o   58.784   4.4927   36.673   5.0188   42.826   6.7153   28.887   7.5538   64.706   5.2566   52.862   7.2873 0.000000 0.000000 
1 1 1   13    7    1 o  119.648   1.6004  143.178   3.8277  137.649   5.3176  149.124   5.5141  117.253   2.2676  122.043   2.2591 -4.790016 3.200835 
1 1 1   13    7    2 o  117.109   1.6902  135.780   3.9279  125.597   5.1775  149.587   6.0291  111.999   2.3114  122.218   2.4665 -10.21864 3.380303 
1 1 1   13    7    3 o  146.427   1.5831  214.488   4.6339  220.144   6.6836  209.253   6.4303  148.283   2.2537  144.571   2.2239 3.712204 3.166219 
1 1 1   13    7    4 o   71.588   2.5795   47.473   3.5230   65.486   6.2391   39.040   4.2687   80.780   3.8618   62.396   3.4207 18.38447 5.158904 
1 1 1   13    7    5 o  107.365   1.8168  116.856   3.8194  107.912   5.9154  123.249   5.0016  103.780   2.8500  110.950   2.2540 -7.170441 3.633583 
1 1 1   13    7    6 o   55.874   2.8987   31.477   3.2176   32.666   4.3574   30.051   4.7716   57.054   3.8186   54.693   4.3621 2.360371 5.797421 
1 1 1   13    7    7 o  170.768   1.6336  291.892   5.5782  287.141   7.7899  296.892   7.9916  169.343   2.3000  172.193   2.3205 -2.849152 3.267263 
1 1 1   13    7    8 o  111.378   2.3609  122.323   5.1825   96.230   6.8974  156.151   7.8535   97.948   3.5210  124.809   3.1462 -26.86128 4.721864 
1 1 1   13    7    9 o  241.936   2.0109  586.477   9.7297  583.888   13.684  589.123   13.837  241.398   2.8343  242.474   2.8533 -1.076477 4.021785 
1 1 1   13    7   10 o  116.784   2.1272  138.372   4.9074  119.186   7.1577  155.389   6.7412  109.026   3.2826  124.541   2.7064 -15.51560 4.254386 
1 1 1   13    7   11 o  134.323   1.5802  180.651   4.2452  180.348   6.0029  180.954   6.0044  134.210   2.2364  134.436   2.2332 -0.2257996 3.160477 
1 1 1   13    7   12 o  158.945   1.5921  252.867   5.0599  256.812   7.2530  249.128   7.0623  160.151   2.2644  157.739   2.2386 2.411880 3.184174 
1 1 1   13    7   13 o  127.614   1.7084  162.699   4.3158  160.421   5.6917  165.782   6.6198  126.578   2.2483  128.650   2.5728 -2.072594 3.416732 
1 1 1   13    7   14 o  202.244   1.7660  409.599   7.1424  406.013   10.011  413.317   10.193  201.344   2.4860  203.144   2.5089 -1.800171 3.531980 
1 1 1   13    7   15 o  142.899   2.0120  193.943   5.4689  239.143   9.6846  172.782   6.6265  154.454   3.1351  131.343   2.5226 23.11159 4.023973 
1 1 1   13    7   16 o  137.685   1.5610  189.800   4.2985  190.016   6.0938  189.586   6.0644  137.762   2.2117  137.607   2.2035 0.1553192 3.122050 
1 1 1   13    7   17 o  124.498   1.5564  155.008   3.8730  160.444   5.5988  150.020   5.3635  126.588   2.2114  122.408   2.1908 4.179741 3.112872 
1 1 1   13    7   18 o   59.941   2.6600   36.812   3.1213   43.161   4.2794   29.594   4.5626   65.607   3.2614   54.276   4.2031 11.33045 5.320086 
1 1 1   13    7   19 o   78.974   1.9701   62.601   3.0980   55.358   4.3480   70.069   4.4151   74.319   2.9253   83.630   2.6397 -9.311272 3.940186 
1 1 1   13    7   20 o   96.158   1.6860   92.751   3.2349   85.458   4.5762  100.036   4.5735   92.367   2.4772   99.948   2.2879 -7.580688 3.372086 
1 1 1   13    7   21 o   51.080   2.9840   26.706   2.9824   32.206   4.1507   20.837   4.2882   56.648   3.6636   45.512   4.7111 11.13602 5.967943 
1 1 1   13    7   22 o  135.749   1.5278  184.269   4.1452  176.240   5.7485  192.967   5.9830  132.672   2.1664  138.827   2.1548 -6.154327 3.055616 
1 1 1   13    7   23 o   67.304   2.2392   45.186   3.0060   41.265   4.0930   49.776   4.4291   64.150   3.1902   70.459   3.1430 -6.308167 4.478386 
1 1 1   13    7   24 o   68.070   2.1555   46.457   2.9344   46.950   4.1508   45.964   4.1488   68.432   3.0328   67.708   3.0638 0.7238617 4.310961 
1 1 1   13    7   25 o   93.277   1.7163   87.159   3.2017   86.937   4.5454   87.378   4.5105   93.158   2.4396   93.396   2.4147 -0.2376785 3.432575 
1 1 1   13    7   26 o   57.921   2.5060   33.640   2.8987   36.316   4.1711   31.141   4.0313   60.151   3.4672   55.691   3.6193 4.459373 5.012066 
1 1 1   13    7   27 o   54.027   2.6656   29.313   2.8685   32.986   4.1253   25.875   3.9915   57.313   3.5989   50.741   3.9332 6.572800 5.331207 
1 1 1   13    7   28 o   37.956   3.9790   15.232   2.7950   20.889   3.9765   9.7084   3.9294   45.561   4.3639   30.352   6.6548 15.20834 7.958040 
1 1 1   13    7   29 o   45.374   3.0995   20.709   2.8111   19.717   3.9255   21.754   4.0274   44.256   4.4350   46.493   4.3312 -2.236431 6.199047 
1 1 1   13    7   30 o   54.507   2.6134   29.848   2.8485   30.672   4.0534   29.044   4.0038   55.252   3.6681   53.762   3.7237 1.490253 5.226891 
1 1 1   13    7   31 o   77.974   2.1482   61.136   3.2823   60.329   5.1715   61.680   4.2475   77.516   3.3358   78.432   2.7077 -0.9166183 4.296423 
1 1 1   13    7   32 f  156.105   1.5639  244.123   4.8824  245.827   6.9326  242.446   6.8773  156.645   2.2128  155.564   2.2104 1.080383 3.127720 
1 1 1   13    7   33 o   77.827   1.8912   60.738   2.9417   57.801   4.1336   63.752   4.1874   75.917   2.7224   79.737   2.6257 -3.819977 3.782343 
1 1 1   13    7   34 o   76.828   1.9120   59.183   2.9374   60.505   4.1986   57.915   4.1110   77.669   2.7029   75.988   2.7050 1.680725 3.823997 
1 1 1   13    7   35 o   62.156   2.5122   38.163   3.0783   42.818   4.8725   35.070   3.9713   65.237   3.7344   59.075   3.3612 6.162388 5.024313 
1 1 1   13    7   36 o  138.315   1.5372  191.717   4.2522  190.530   5.9734  192.936   6.0545  137.882   2.1661  138.747   2.1818 -0.8655090 3.074496 
1 1 1   13    7   37 o   60.225   2.5902   36.312   3.0695   37.596   4.8281   35.442   3.9766   61.081   3.9521   59.369   3.3491 1.712105 5.180309 
1 1 1   13    7   38 o  127.458   1.5360  162.839   3.9155  163.371   5.5443  162.310   5.5304  127.666   2.1714  127.250   2.1730 0.4156647 3.071962 
1 1 1   13    7   39 o   58.622   2.3554   34.579   2.7592   36.192   3.9012   32.964   3.9031   59.999   3.2511   57.245   3.4091 2.753681 4.710765 
1 1 1   13    7   40 o   74.953   1.9743   56.405   2.9591   57.988   4.2227   54.878   4.1479   75.988   2.7785   73.919   2.8057 2.069016 3.948700 
1 1 1   13    7   41 o   82.264   1.8526   67.987   3.0469   69.494   4.2855   66.447   4.3329   83.192   2.5757   81.337   2.6636 1.855759 3.705233 
1 1 1   13    7   42 o   46.622   3.0829   22.118   2.8475   25.684   4.0395   18.596   4.0145   50.421   4.0058   42.823   4.6873 7.597809 6.165817 
1 1 1   13    7   43 f   51.679   2.8024   27.139   2.8781   29.928   4.0116   24.182   4.1315   54.467   3.6826   48.892   4.2251 5.575039 5.604779 
1 1 1   13    7   44 o   64.878   2.3176   42.446   3.0044   43.948   4.2151   40.896   4.2835   66.058   3.1905   63.698   3.3624 2.359917 4.635158 
1 1 1   13    7   45 o   80.117   2.0043   64.639   3.2086   67.281   4.5153   61.944   4.5604   81.785   2.7604   78.449   2.9066 3.336060 4.008512 
1 1 1   13    7   46 o   77.451   2.0817   60.421   3.2246   60.303   4.5517   60.539   4.5689   77.376   2.9413   77.526   2.9467 -0.1497116 4.163455 
1 1 1   13    7   47 o   29.321   5.1110   9.4156   3.0474   12.196   4.2682   6.5241   4.3524   33.763   6.5549   24.879   7.8436 8.883728 10.22196 
1 1 1   13    7   48 o   37.366   4.3626   14.723   3.1624   12.675   4.4535   16.806   4.4914   34.335   6.7252   40.397   5.5590 -6.062607 8.725284 
1 1 1   13    7   49 o   68.598   2.4310   47.605   3.3336   46.566   4.6243   48.729   4.8099   67.827   3.4089   69.370   3.4668 -1.543152 4.862077 
1 1 1   13    7   50 o   47.724   3.4562   23.358   3.2975   22.609   4.5886   24.158   4.7420   46.933   4.8884   48.514   4.8872 -1.581638 6.912407 
1 1 1   13    7   51 o   35.875   4.6880   13.692   3.2888   12.398   4.5558   15.101   4.7528   33.728   6.9889   38.022   6.2500 -4.293625 9.375923 
1 1 1   13    7   52 f   27.002   5.5678   7.8076   3.3633   4.4700   4.6930   11.332   4.8224   22.037   8.1046   31.966   7.6365 -9.929266 11.13556 
1 1 1   13    7   53 o   50.847   3.3967   26.612   3.4525   25.501   4.8226   27.779   4.9450   49.745   4.8473   51.948   4.7595 -2.202450 6.793349 
1 1 1   13    7   54 o   17.826   5.3393   0.6771   3.3237   1.8415   4.6271  -0.5642   4.7774   18.829   7.7097   16.823   7.3887 2.005951 10.67857 
1 1 1   13    7   55 o   30.296   5.5775   10.291   3.4119   10.279   4.8000   10.303   4.8509   30.285   7.8584   30.306   7.9169 -0.2064514E-01 11.15491 
1 1 1   13    7   56 o   46.325   3.7378   22.319   3.4626   22.000   4.8439   22.651   4.9515   45.994   5.2658   46.656   5.3063 -0.6617813 7.475651 
1 1 1   13    7   57 o   64.204   2.7537   42.239   3.5279   44.375   4.9191   39.976   5.0623   65.937   3.7302   62.470   4.0518 3.467064 5.507377 
1 1 1   13    7   58 o   17.090   5.0850  -1.9158   3.4201   4.2924   4.8400  -8.1072   4.8335   21.817   8.1917   12.363   6.0270 9.453872 10.16997 
1 1 1   13    7   59 o   19.067   5.5597   1.7839   3.4407   1.2567   4.8086   2.3370   4.9253   18.447   7.7333   19.688   7.9899 -1.241446 11.11950 
1 1 1   13    7   60 o   41.490   4.2390   18.130   3.5119   16.773   4.8887   19.578   5.0482   39.836   6.1359   43.144   5.8504 -3.307758 8.478046 
1 1 1   13    7   61 o   20.750   5.8108   3.1697   3.6113   1.9822   5.0851   4.3781   5.1296   19.449   8.0401   22.051   8.3916 -2.602123 11.62162 
1 1 1   13    7   62 f   30.613   5.6859   10.782   3.7401   15.385   5.2819   6.1527   5.2968   37.019   7.3956   24.207   8.6386 12.81256 11.37186 
1 1 1   13    7   63 o   50.110   4.1694   26.496   4.1783   26.789   5.9117   26.205   5.9065   50.400   5.8647   49.819   5.9279 0.5805550 8.338758 
1 1 1   13    7   64 o   50.970   4.7407   28.378   4.7361   32.105   6.4336   23.970   6.9975   55.115   5.8365   46.825   7.4720 8.290749 9.481369 
1 1 1   13    7   65 o   49.081   5.7085   27.203   5.3499   34.428   7.7178   20.520   7.4227   56.420   6.8396   41.743   9.1416 14.67794 11.41702 
1 1 1   13    7   66 o   21.877   6.8285   0.2012   5.9011   2.3034   8.2308  -2.0223   8.4649   23.065   9.9090   20.688   9.3982 2.376587 13.65705 
1 1 1   13    7   67 o   19.865   6.3466  -2.5461   5.5758   1.8272   7.4773  -8.0242   8.3686   21.951   9.4381   17.779   8.4877 4.171732 12.69320 
1 1 1   13    7   68 o   31.234   7.3877   11.519   5.5963   7.1919   7.5022   16.947   8.4030   26.135   10.094   36.332   10.790 -10.19741 14.77548 
1 1 1   13    7   69 o   24.088   8.2286  -9.7695   11.974 -14.2868   16.803  -5.1075   17.069   22.864   11.162   25.312   12.093 -2.448069 16.45718 
1 1 1   13    7   70 o   26.278   8.7096  -2.6275   11.753   4.5136   16.282 -10.3965   16.983   28.398   12.936   24.157   11.665 4.240980 17.41915 
1 1 1   13    7   71 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    7   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    8    0 o  307.096   3.4804  946.396   21.361  927.360   29.953  966.098   30.473  303.949   4.9302  310.242   4.9139 0.000000 0.000000 
1 1 1   13    8    1 o  174.794   2.2391  305.618   7.6016  303.505   9.6443  309.084   12.352  174.049   2.7706  175.539   3.5183 -1.490356 4.478215 
1 1 1   13    8    2 o  168.168   1.6572  283.189   5.5736  285.044   7.8902  281.341   7.8743  168.718   2.3383  167.618   2.3489 1.100632 3.314342 
1 1 1   13    8    3 o  150.860   1.6143  227.875   4.8705  229.708   6.9054  226.061   6.8705  151.464   2.2796  150.256   2.2863 1.207809 3.228548 
1 1 1   13    8    4 f  144.960   1.6011  210.373   4.6415  207.983   6.5159  212.835   6.6134  144.125   2.2605  145.795   2.2680 -1.670578 3.202183 
1 1 1   13    8    5 o   57.495   3.0585   35.083   3.3216   42.157   4.3617   25.317   5.1248   64.837   3.3636   50.153   5.1091 14.68333 6.116930 
1 1 1   13    8    6 o   51.262   2.9791   26.373   3.0486   24.220   4.2471   28.662   4.3785   49.099   4.3251   53.425   4.0979 -4.326145 5.958107 
1 1 1   13    8    7 o  109.585   1.6862  120.209   3.6949  117.179   5.1665  123.381   5.2862  108.172   2.3881  110.998   2.3812 -2.826233 3.372436 
1 1 1   13    8    8 o  138.670   1.5935  192.483   4.4186  195.974   6.3164  189.138   6.1835  139.900   2.2575  137.439   2.2496 2.461197 3.186950 
1 1 1   13    8    9 o  114.428   1.7934  131.569   4.0450  128.649   6.2396  133.685   5.3125  113.313   2.7533  115.544   2.2989 -2.230919 3.586834 
1 1 1   13    8   10 o  126.068   1.5957  159.138   4.0222  154.077   5.6637  164.289   5.7133  124.044   2.2829  128.092   2.2302 -4.048668 3.191448 
1 1 1   13    8   11 o  115.096   1.6374  132.679   3.7684  129.689   5.3319  135.663   5.3267  113.799   2.3427  116.394   2.2882 -2.595627 3.274772 
1 1 1   13    8   12 o  135.864   1.5938  184.828   4.3305  181.270   6.0983  188.447   6.1506  134.545   2.2663  137.184   2.2417 -2.639404 3.187684 
1 1 1   13    8   13 o  129.533   1.5931  168.036   4.1267  165.874   5.8547  170.170   5.8176  128.703   2.2745  130.362   2.2313 -1.659500 3.186252 
1 1 1   13    8   14 o   93.926   1.9249   88.757   3.5897   91.767   4.8436   85.089   5.3469   95.713   2.5303   92.140   2.9015 3.573410 3.849808 
1 1 1   13    8   15 o  134.089   1.5805  180.062   4.2375  178.896   6.0466  181.189   5.9403  133.660   2.2619  134.519   2.2080 -0.8583069 3.160920 
1 1 1   13    8   16 f  102.635   1.8426  105.850   3.7521  108.236   5.0314  102.859   5.6318  103.955   2.4200  101.315   2.7793 2.640175 3.685250 
1 1 1   13    8   17 o   89.386   2.1477   79.606   3.8277   87.089   5.6837   73.396   5.1779   93.205   3.0490   85.566   3.0257 7.638901 4.295488 
1 1 1   13    8   18 o  146.180   1.5664  213.973   4.5792  213.750   6.5118  214.192   6.4406  146.103   2.2285  146.256   2.2018 -0.1532440 3.132780 
1 1 1   13    8   19 o  129.214   1.8853  163.418   4.6067  179.066   8.0987  155.933   5.6011  133.643   3.0300  124.785   2.2443 8.858040 3.770620 
1 1 1   13    8   20 o  155.178   1.7957  241.258   5.5730  244.018   7.8957  238.519   7.8672  156.064   2.5296  154.293   2.5494 1.770721 3.591468 
1 1 1   13    8   21 o  173.748   1.7482  301.741   6.0053  307.098   9.2551  297.845   7.8924  175.054   2.6435  172.443   2.2884 2.610748 3.496425 
1 1 1   13    8   22 o  170.063   1.7469  288.388   5.8603  298.013   9.1374  281.663   7.6381  172.437   2.6495  167.689   2.2775 4.747925 3.493787 
1 1 1   13    8   23 f   49.902   3.2359   25.343   3.1383   23.865   4.9920   26.309   4.0355   48.642   5.1313   51.162   3.9438 -2.519985 6.471787 
1 1 1   13    8   24 o   72.912   2.1142   53.376   3.0790   50.418   4.3656   56.303   4.3432   70.894   3.0790   74.930   2.8982 -4.036201 4.228432 
1 1 1   13    8   25 o   47.361   3.3245   22.146   3.0821   24.761   4.9964   20.540   3.9159   49.546   5.0423   45.176   4.3341 4.369884 6.648960 
1 1 1   13    8   26 o  133.681   1.5508  178.814   4.1441  171.926   5.7549  186.232   5.9724  131.010   2.1964  136.352   2.1901 -5.342392 3.101698 
1 1 1   13    8   27 o   46.880   3.3647   21.983   3.0841   22.972   4.9565   21.359   3.9397   47.696   5.1959   46.064   4.2763 1.632431 6.729376 
1 1 1   13    8   28 o  108.675   1.6040  118.289   3.4816  110.047   4.8693  126.910   4.9801  104.798   2.3232  112.552   2.2124 -7.754044 3.208056 
1 1 1   13    8   29 o   57.005   2.5399   32.599   2.8909   35.366   4.1781   30.056   4.0041   59.328   3.5212   54.683   3.6612 4.645515 5.079709 
1 1 1   13    8   30 o   31.423   4.5233   10.400   2.7469   9.6828   3.8913   11.112   3.8781   30.276   6.6092   32.570   6.1773 -2.294474 9.046609 
1 1 1   13    8   31 o   27.737   4.9016   8.1667   2.7801   5.5266   3.9341   10.800   3.9291   23.417   7.4651   32.057   6.3542 -8.640461 9.803292 
1 1 1   13    8   32 o   36.733   3.7924   13.645   2.7805   14.908   4.0136   12.479   3.8557   38.376   5.2293   35.090   5.4941 3.286709 7.584837 
1 1 1   13    8   33 o   92.726   1.8633   86.183   3.3850   86.672   5.3622   85.859   4.3645   92.914   2.8856   92.538   2.3582 0.3761826 3.726620 
1 1 1   13    8   34 o  113.633   1.5378  129.420   3.4947  130.162   4.9691  128.695   4.9159  113.954   2.1803  113.312   2.1692 0.6427917 3.075565 
1 1 1   13    8   35 o   58.122   2.4118   33.931   2.7913   38.462   4.0345   29.770   3.8660   61.853   3.2613   54.390   3.5540 7.463261 4.823571 
1 1 1   13    8   36 o   46.551   2.9032   21.892   2.6941   24.040   3.8244   19.775   3.7959   48.840   3.9152   44.263   4.2880 4.577694 5.806494 
1 1 1   13    8   37 o   44.348   3.0102   19.860   2.6694   20.068   3.8211   19.662   3.7307   44.572   4.2865   44.125   4.2274 0.4468575 6.020368 
1 1 1   13    8   38 o   23.981   4.8485   5.7403   2.6512   9.2992   3.8138   2.4122   3.6880   29.539   6.6204   18.424   7.0854 11.11443 9.697051 
1 1 1   13    8   39 o   85.967   1.7600   74.194   3.0258   75.241   4.2898   73.157   4.2686   86.572   2.4776   85.362   2.5003 1.210449 3.519930 
1 1 1   13    8   40 o   24.301   5.3287   6.1875   2.8872   4.8598   4.4610   7.1445   3.7874   22.711   7.9452   25.891   7.1031 -3.180004 10.65745 
1 1 1   13    8   41 o   91.607   1.7173   84.264   3.1449   84.578   4.3877   83.934   4.5099   91.787   2.3901   91.426   2.4664 0.3616638 3.434510 
1 1 1   13    8   42 o   75.149   2.0009   56.835   3.0058   58.660   4.2394   54.991   4.2623   76.371   2.7755   73.927   2.8828 2.443756 4.001728 
1 1 1   13    8   43 o   62.288   2.3670   39.237   2.9396   42.650   4.1493   35.797   4.1651   65.040   3.1898   59.537   3.4979 5.503494 4.733945 
1 1 1   13    8   44 o   56.793   2.6202   32.599   2.9742   31.047   4.1312   34.269   4.2852   55.387   3.7294   58.199   3.6815 -2.811626 5.240410 
1 1 1   13    8   45 o   65.318   2.3340   43.088   3.0481   41.564   4.2831   44.652   4.3387   64.140   3.3389   66.496   3.2623 -2.355553 4.668077 
1 1 1   13    8   46 o   40.515   3.6862   16.861   2.9796   15.369   4.1693   18.419   4.2597   38.644   5.3944   42.385   5.0251 -3.740715 7.372327 
1 1 1   13    8   47 o   74.800   2.1617   56.624   3.2255   61.004   4.5476   52.189   4.5757   77.748   2.9246   71.851   3.1841 5.896980 4.323383 
1 1 1   13    8   48 o   76.082   2.2026   58.528   3.3477   62.173   4.7603   54.961   4.7087   78.448   3.0341   73.717   3.1938 4.730606 4.405195 
1 1 1   13    8   49 o   25.906   5.4977   7.1992   3.1452   5.1990   4.3828   9.3229   4.5162   22.776   7.8842   29.035   7.6640 -6.258190 10.99537 
1 1 1   13    8   50 o  105.124   1.8629  111.385   3.9149  116.184   5.6039  106.811   5.4714  107.342   2.6103  102.906   2.6585 4.436600 3.725722 
1 1 1   13    8   51 o   56.005   3.0117   32.084   3.3718   30.839   4.6978   33.407   4.8423   54.879   4.2802   57.130   4.2380 -2.251911 6.023302 
1 1 1   13    8   52 o   44.836   3.7684   20.845   3.3662   18.560   4.6986   23.255   4.8251   42.240   5.5618   47.432   5.0863 -5.191414 7.536863 
1 1 1   13    8   53 o   31.252   5.1026   10.812   3.3153   15.367   4.6708   6.1876   4.7064   38.264   6.1034   24.241   8.1788 14.02233 10.20512 
1 1 1   13    8   54 o   19.372   5.4931   2.4130   3.2746   3.4081   4.4995   1.2923   4.7748   20.334   7.8248   18.410   7.7115 1.923929 10.98617 
1 1 1   13    8   55 o   91.578   2.0643   84.927   3.7809   84.953   5.3322   84.900   5.3619   91.596   2.9107   91.561   2.9280 0.3520966E-01 4.128666 
1 1 1   13    8   56 o   45.193   3.8239   21.303   3.4462   23.002   4.8583   19.583   4.8891   47.090   5.1584   43.296   5.6462 3.794365 7.647785 
1 1 1   13    8   57 o   82.521   2.1917   69.010   3.6170   68.344   5.0740   69.697   5.1574   82.120   3.0894   82.922   3.1098 -0.8014908 4.383489 
1 1 1   13    8   58 o   24.645   5.6453   6.3387   3.3950   9.6058   4.7442   2.9096   4.8605   29.124   7.9320   20.165   8.0351 8.958712 11.29069 
1 1 1   13    8   59 o   18.683   5.5430   1.3748   3.4998   1.0698   4.9441   1.6812   4.9549   18.381   7.7799   18.984   7.8975 -0.6026630 11.08594 
1 1 1   13    8   60 o   22.896   5.9870   5.1552   3.6337   5.4890   5.1719   4.8299   5.1065   23.319   8.5147   22.474   8.4189 0.8445816 11.97404 
1 1 1   13    8   61 o   20.094   5.5758  -1.6082   4.3748 -15.3964   6.7957   8.1504   5.7170   13.198   6.5652   26.990   9.0142 -13.79139 11.15155 
1 1 1   13    8   62 o   22.380   6.3019   3.7973   4.2813   5.4151   6.0920   2.2186   6.0180   23.959   9.1370   20.801   8.6817 3.157566 12.60385 
1 1 1   13    8   63 o   36.623   6.8561   16.165   5.0913   16.064   7.5124   16.252   6.9240   36.330   10.020   36.915   9.3608 -0.5850334 13.71226 
1 1 1   13    8   64 o   46.626   5.7756   24.686   5.1332   33.358   7.4806   16.968   7.0569   55.571   6.7307   37.680   9.3877 17.89056 11.55123 
1 1 1   13    8   65 o   47.325   6.7301   26.542   6.2816   15.818   8.5607   39.052   9.2459   35.385   10.969   59.265   7.8005 -23.87997 13.46018 
1 1 1   13    8   66 o   20.441   6.5195  -2.8957   5.9763   2.9310   8.0245 -10.1526   8.9553   23.205   9.8703   17.677   8.5202 5.527544 13.03904 
1 1 1   13    8   67 o   24.458   7.2735   4.9855   6.1012   6.7602   8.3496   2.9522   8.9372   25.609   10.400   23.307   10.172 2.302286 14.54700 
1 1 1   13    8   68 o   61.574   9.4817   54.239   11.345   51.675   15.762   56.994   16.342   59.893   13.483   63.255   13.334 -3.362156 18.96335 
1 1 1   13    8   69 o   36.854   14.813   0.0000   0.0000  ?   ?    23.622   16.702  ?   ?    36.854   14.813      ?      ? 
1 1 1   13    8   70 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13    9    0 o   65.012   4.2119   43.472   5.3748   39.474   7.4690   47.765   7.7406   61.775   6.1566   68.250   5.7495 0.000000 0.000000 
1 1 1   13    9    1 o  110.143   1.6794  121.487   3.6990  118.696   5.2063  124.332   5.2566  108.865   2.3912  111.422   2.3589 -2.557198 3.358863 
1 1 1   13    9    2 o   49.145   3.7406   24.318   3.6730   24.642   5.3267   24.025   5.0717   49.449   5.3860   48.840   5.1921 0.6095924 7.481102 
1 1 1   13    9    3 o  133.577   1.5962  178.647   4.2638  175.467   5.9950  181.902   6.0656  132.373   2.2644  134.780   2.2502 -2.406860 3.192311 
1 1 1   13    9    4 o   65.310   3.0246   43.238   3.7505   62.412   5.5343   26.953   5.1002   78.872   3.5084   51.749   4.9279 27.12335 6.049186 
1 1 1   13    9    5 o  116.492   1.6512  135.900   3.8468  134.200   5.4285  137.616   5.4521  115.759   2.3447  117.225   2.3255 -1.465393 3.302371 
1 1 1   13    9    6 o  127.088   1.6168  161.743   4.1091  159.591   5.8070  163.902   5.8155  126.240   2.3000  127.936   2.2728 -1.695702 3.233500 
1 1 1   13    9    7 o   70.401   2.2595   49.697   3.1812   50.296   4.5122   49.105   4.4859   70.823   3.1855   69.978   3.2052 0.8448715 4.518949 
1 1 1   13    9    8 o   50.008   3.0314   25.155   3.0260   27.084   4.2960   23.255   4.2631   51.921   4.1370   48.095   4.4320 3.826302 6.062806 
1 1 1   13    9    9 o   74.766   2.1012   56.038   3.1418   55.555   4.4480   56.519   4.4384   74.443   2.9875   75.089   2.9554 -0.6455536 4.202357 
1 1 1   13    9   10 o   49.592   3.0409   24.724   3.0154   25.403   4.2703   24.048   4.2584   50.274   4.2470   48.909   4.3534 1.365376 6.081898 
1 1 1   13    9   11 o   64.440   2.4102   41.694   3.1040   40.201   4.4154   43.152   4.3645   63.294   3.4880   65.586   3.3273 -2.292244 4.820485 
1 1 1   13    9   12 o   70.989   2.2184   50.472   3.1467   53.619   4.5360   47.553   4.3689   73.121   3.1017   68.856   3.1725 4.264633 4.436800 
1 1 1   13    9   13 o  124.393   1.6052  154.850   3.9909  158.405   5.7695  151.589   5.5263  125.758   2.2939  123.027   2.2460 2.731392 3.210334 
1 1 1   13    9   14 o   84.014   1.9470   70.888   3.2640   65.755   4.6370   75.929   4.5953   80.986   2.8628   87.043   2.6397 -6.056290 3.894082 
1 1 1   13    9   15 o   74.920   2.1333   56.384   3.1804   49.374   4.4562   63.663   4.5406   70.154   3.1760   79.686   2.8490 -9.532265 4.266646 
1 1 1   13    9   16 o   96.260   1.7851   92.826   3.4341   93.505   4.9614   92.202   4.7582   96.594   2.5682   95.926   2.4801 0.6685486 3.570219 
1 1 1   13    9   17 o   87.984   2.2091   76.981   3.8545   92.568   5.7254   64.059   5.2129   96.071   2.9798   79.896   3.2623 16.17504 4.418297 
1 1 1   13    9   18 o  118.686   1.6186  141.125   3.8416  138.388   5.4325  143.863   5.4331  117.533   2.3110  119.840   2.2668 -2.306404 3.237198 
1 1 1   13    9   19 o   97.541   1.7720   95.368   3.4559   92.969   4.8951   97.752   4.8798   96.314   2.5412   98.767   2.4704 -2.452560 3.544055 
1 1 1   13    9   20 o  140.087   1.5942  196.618   4.4655  194.877   6.3605  198.311   6.2709  139.472   2.2802  140.701   2.2285 -1.229294 3.188311 
1 1 1   13    9   21 o   63.009   2.4810   39.861   3.1252   41.519   4.4622   38.264   4.3785   64.297   3.4700   61.720   3.5470 2.577499 4.962093 
1 1 1   13    9   22 o   93.902   1.7913   88.323   3.3630   90.759   4.8338   86.038   4.6819   95.155   2.5400   92.649   2.5267 2.506279 3.582671 
1 1 1   13    9   23 o  117.226   1.6225  137.654   3.8033  139.662   5.4385  135.731   5.3208  118.062   2.3033  116.390   2.2857 1.671532 3.244935 
1 1 1   13    9   24 o   80.739   1.9751   65.243   3.1830   71.324   4.6093   59.699   4.4009   84.333   2.7328   77.145   2.8524 7.188141 3.950200 
1 1 1   13    9   25 o   79.584   1.9908   63.485   3.1669   64.963   4.5736   62.124   4.3893   80.471   2.8418   78.698   2.7887 1.773109 3.981552 
1 1 1   13    9   26 o   65.542   2.7323   45.177   3.4216   54.256   4.5553   33.421   5.1831   73.514   3.0982   57.571   4.5015 15.94255 5.464665 
1 1 1   13    9   27 o  145.870   1.8134  212.378   5.2638  223.012   7.9219  203.971   7.0435  149.109   2.6564  142.630   2.4692 6.477966 3.626748 
1 1 1   13    9   28 o  135.976   1.8312  188.136   4.8378  198.004   6.2439  173.314   7.6523  140.556   2.2211  131.395   2.9119 9.160828 3.662349 
1 1 1   13    9   29 o   99.027   2.0133   94.736   3.7743  109.830   6.6908   87.691   4.5711  104.544   3.2000   93.510   2.4442 11.03410 4.026621 
1 1 1   13    9   30 o   82.876   1.8811   68.760   3.1135   72.045   4.5530   65.873   4.2672   84.728   2.6868   81.023   2.6333 3.705002 3.762111 
1 1 1   13    9   31 o   72.189   2.0807   52.381   3.0012   51.135   4.3070   53.557   4.1842   71.346   3.0184   73.033   2.8646 -1.686417 4.161344 
1 1 1   13    9   32 o   47.445   3.0154   22.660   2.8552   24.837   4.1429   20.691   3.9405   49.618   4.1748   45.271   4.3522 4.347492 6.030778 
1 1 1   13    9   33 o   56.638   2.6136   32.915   2.8964   25.719   4.1666   39.644   4.0292   50.484   4.1266   62.791   3.2084 -12.30695 5.227131 
1 1 1   13    9   34 o   38.510   3.6129   15.046   2.7730   16.794   3.9914   13.415   3.8553   40.692   4.9044   36.327   5.3065 4.365768 7.225755 
1 1 1   13    9   35 o   49.268   2.8091   24.662   2.7427   20.894   3.8818   28.419   3.8759   45.449   4.2705   53.086   3.6506 -7.637501 5.618145 
1 1 1   13    9   36 o   23.403   5.0982   5.4575   2.7208   7.8389   3.9382   3.2829   3.7633   27.070   7.1620   19.737   7.2577 7.332964 10.19649 
1 1 1   13    9   37 o   44.224   3.1170   19.882   2.7398   22.424   3.8772   17.346   3.8721   47.094   4.1165   41.354   4.6816 5.739571 6.234005 
1 1 1   13    9   38 f   21.790   4.9850   4.2618   2.7035   7.6044   3.8938   1.1509   3.7565   26.641   7.1551   16.939   6.9430 9.701143 9.969980 
1 1 1   13    9   39 o   22.219   5.0290   4.7281   2.7066   1.9203   3.8300   7.5289   3.8253   17.964   7.1406   26.474   7.0834 -8.510027 10.05800 
1 1 1   13    9   40 o   27.109   4.8826   7.9246   2.6963   9.8396   3.8226   6.0283   3.8039   30.300   6.4957   23.919   7.2915 6.381313 9.765245 
1 1 1   13    9   41 o   33.247   4.2880   11.647   2.7773   10.125   3.9370   13.155   3.9184   30.687   6.6038   35.808   5.4714 -5.120272 8.575980 
1 1 1   13    9   42 o   26.249   5.0429   7.4563   2.7643   9.2087   3.8809   5.6516   3.9384   29.186   6.7735   23.312   7.4730 5.873323 10.08589 
1 1 1   13    9   43 o   27.749   5.0192   8.3411   2.8891   5.4278   4.0435   11.380   4.1295   22.984   7.5809   32.514   6.5803 -9.529987 10.03843 
1 1 1   13    9   44 o   28.501   5.0632   8.8682   2.8979   7.5201   4.0475   10.286   4.1510   26.266   7.3934   30.736   6.9196 -4.470135 10.12637 
1 1 1   13    9   45 o   56.837   2.6900   32.832   3.0565   33.926   4.3232   31.739   4.3220   57.799   3.7398   55.875   3.8676 1.923767 5.380009 
1 1 1   13    9   46 o   22.334   5.4502   4.9543   2.9810   5.9514   4.1618   3.9037   4.2719   23.755   7.6888   20.912   7.7267 2.843231 10.90040 
1 1 1   13    9   47 o   32.672   4.8748   11.671   3.0895   10.257   4.3563   13.103   4.3823   30.516   7.2379   34.829   6.5321 -4.313604 9.749664 
1 1 1   13    9   48 o   23.641   5.6077   5.8412   3.1287   5.5363   4.3956   6.1544   4.4543   23.178   7.9041   24.103   7.9567 -0.9240952 11.21534 
1 1 1   13    9   49 o   45.182   3.5589   21.104   3.2114   19.755   4.5250   22.473   4.5583   43.684   5.1793   46.681   4.8824 -2.997246 7.117797 
1 1 1   13    9   50 o   64.808   2.6306   42.768   3.4084   44.021   4.8147   41.508   4.8257   65.779   3.6598   63.837   3.7797 1.941441 5.261161 
1 1 1   13    9   51 o   17.269   5.1981  -0.0136   3.2559  -2.4084   4.5261   2.5549   4.6873   14.906   6.7982   19.633   7.8655 -4.726626 10.39627 
1 1 1   13    9   52 o   17.123   5.1310  -1.0732   3.3507  -5.6109   4.6720   3.7332   4.8083   13.204   6.3125   21.042   8.0907 -7.838399 10.26193 
1 1 1   13    9   53 o   34.972   4.9942   13.424   3.4285   15.268   4.8001   11.504   4.8987   37.984   6.3186   31.960   7.7358 6.024017 9.988381 
1 1 1   13    9   54 f   77.702   2.3305   61.347   3.6175   63.329   5.0546   59.266   5.1795   79.023   3.1982   76.380   3.3906 2.643105 4.660990 
1 1 1   13    9   55 o   32.100   5.4802   11.574   3.4818   10.852   4.8320   12.355   5.0214   31.030   7.7908   33.169   7.7093 -2.138590 10.96031 
1 1 1   13    9   56 o   22.402   5.5910   3.9673   3.4814  -0.4580   4.8084   8.8428   5.0471   16.861   7.4089   27.943   8.3753 -11.08210 11.18198 
1 1 1   13    9   57 o   23.296   5.8287   5.2581   3.4853   2.9457   4.7647   7.9192   5.1113   20.030   7.9636   26.562   8.5132 -6.532198 11.65731 
1 1 1   13    9   58 o   29.458   5.5303   9.8420   3.5811   14.853   5.0708   4.8560   5.0581   36.453   7.2118   22.463   8.3860 13.98989 11.06056 
1 1 1   13    9   59 o   45.365   4.1925   21.773   3.7713   25.269   5.3952   18.432   5.2738   49.105   5.4936   41.626   6.3347 7.478718 8.384993 
1 1 1   13    9   60 o   26.818   6.2170   8.0730   3.8720   9.2169   5.4932   6.9434   5.4586   28.316   8.7889   25.321   8.7955 2.994257 12.43406 
1 1 1   13    9   61 o   35.270   6.0383   14.525   4.2491   17.251   6.0385   11.852   5.9801   38.848   8.0435   31.691   9.0082 7.156910 12.07666 
1 1 1   13    9   62 o   35.869   6.8378   15.442   5.0561   18.282   7.3507   12.892   6.9656   39.071   9.4880   32.667   9.8488 6.404423 13.67558 
1 1 1   13    9   63 o   41.749   6.3523   20.551   5.1443   19.920   7.3091   21.171   7.2416   40.978   9.1519   42.521   8.8119 -1.543156 12.70454 
1 1 1   13    9   64 o   58.666   4.9831   37.644   5.7702   30.580   7.9988   45.308   8.3321   52.500   7.6180   64.833   6.4258 -12.33305 9.966187 
1 1 1   13    9   65 o   19.993   6.4147  -1.8856   5.7389   2.5134   7.8488  -6.9390   8.4124   22.155   9.5993   17.831   8.5116 4.323843 12.82948 
1 1 1   13    9   66 o   72.941   7.5181   66.636   10.462   83.746   15.361   51.836   14.287   83.688   9.1777   62.194   11.911 21.49392 15.03629 
1 1 1   13    9   67 o   50.819   9.7374   39.745   10.263   34.439   14.560   44.982   14.467   46.213   14.302   55.424   13.218 -9.210323 19.47470 
1 1 1   13    9   68 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   10    0 o  177.973   2.8886  320.669   10.088  333.087   13.241  303.487   15.575  182.199   3.6369  173.747   4.4886 0.000000 0.000000 
1 1 1   13   10    1 o   55.434   2.8489   30.894   3.1584   30.976   4.4557   30.812   4.4777   55.508   4.0135   55.359   4.0442 0.1491928 5.697721 
1 1 1   13   10    2 o   55.494   2.8110   30.961   3.1190   30.102   4.4055   31.824   4.4164   54.719   4.0256   56.270   3.9243 -1.550728 5.621906 
1 1 1   13   10    3 o   87.010   1.9192   75.893   3.3382   78.950   4.7446   72.896   4.6977   88.749   2.6730   85.272   2.7545 3.476906 3.838306 
1 1 1   13   10    4 o  110.292   1.6707  121.865   3.6850  123.745   5.2284  120.009   5.1945  111.139   2.3522  109.446   2.3731 1.692314 3.341328 
1 1 1   13   10    5 o   55.068   3.0807   29.662   3.3227   39.818   5.1557   22.447   4.3456   62.926   4.0967   47.211   4.6023 15.71412 6.161469 
1 1 1   13   10    6 f  129.246   1.6249  167.332   4.2002  168.920   5.9644  165.769   5.9157  129.854   2.2966  128.637   2.2994 1.217102 3.249851 
1 1 1   13   10    7 o   99.897   2.0628   96.041   3.9806   85.685   4.9228  115.603   6.7657   92.455   2.6622  107.339   3.1516 -14.88332 4.125530 
1 1 1   13   10    8 o  156.480   1.6395  245.325   5.1305  242.611   7.2681  248.020   7.2433  155.616   2.3353  157.345   2.3017 -1.729218 3.278951 
1 1 1   13   10    9 o  118.436   1.9571  140.706   4.6223  127.035   6.4725  154.935   6.6033  112.550   2.8754  124.323   2.6557 -11.77257 3.914180 
1 1 1   13   10   10 o  186.467   1.7307  348.412   6.4540  344.236   9.1026  352.634   9.1522  185.342   2.4556  187.592   2.4394 -2.249786 3.461301 
1 1 1   13   10   11 o  152.123   1.9301  232.041   5.8711  233.352   8.2399  230.690   8.3676  152.564   2.7005  151.683   2.7582 0.8810272 3.860109 
1 1 1   13   10   12 o  133.784   1.6106  179.100   4.3070  172.234   5.9741  186.531   6.2151  131.117   2.2781  136.451   2.2774 -5.333527 3.221256 
1 1 1   13   10   13 o   85.014   1.9204   72.413   3.2639   75.316   4.6830   69.671   4.5514   86.671   2.7016   83.357   2.7301 3.313858 3.840799 
1 1 1   13   10   14 o  127.987   1.6043  164.102   4.1061  164.838   5.8589  163.390   5.7563  128.267   2.2838  127.706   2.2537 0.5614166 3.208623 
1 1 1   13   10   15 o   96.934   2.0558   88.440   3.8357   74.093   4.7055  116.854   6.6218   85.958   2.7371  107.911   3.0682 -21.95291 4.111628 
1 1 1   13   10   16 o  155.732   1.6189  242.999   5.0414  237.037   7.1060  249.041   7.1534  153.805   2.3101  157.658   2.2686 -3.852173 3.237775 
1 1 1   13   10   17 o   74.446   2.5710   55.513   3.8205   58.787   5.6219   52.704   5.2078   76.474   3.6757   72.418   3.5957 4.056755 5.141958 
1 1 1   13   10   18 o   71.068   2.4861   51.626   3.4366   46.577   5.3821   55.101   4.4653   68.038   3.9552   74.098   3.0131 -6.059990 4.972169 
1 1 1   13   10   19 o   97.076   1.7458   94.526   3.3875   91.986   4.8295   96.985   4.7528   95.787   2.5209   98.365   2.4159 -2.578293 3.491659 
1 1 1   13   10   20 o   78.900   2.4453   62.127   3.8408   71.158   5.6800   54.519   5.2134   84.156   3.3747   73.645   3.5396 10.51086 4.890525 
1 1 1   13   10   21 o   52.705   2.8803   27.960   3.0310   30.266   4.3473   25.778   4.2280   54.829   3.9645   50.581   4.1794 4.247299 5.760614 
1 1 1   13   10   22 o   62.916   2.5813   39.943   3.2379   42.561   4.5149   37.172   4.6462   65.062   3.4697   60.769   3.8228 4.293308 5.162631 
1 1 1   13   10   23 o   46.551   3.2680   21.938   3.0341   20.241   4.3164   23.596   4.2656   44.746   4.8232   48.355   4.4107 -3.609097 6.535912 
1 1 1   13   10   24 o   58.233   2.6354   34.139   3.0693   34.363   4.3616   33.919   4.3200   58.422   3.7328   58.045   3.7212 0.3767509 5.270832 
1 1 1   13   10   25 o   21.771   5.4083   4.1867   2.9801   5.8710   4.2536   2.5630   4.1764   24.119   7.7697   19.423   7.5253 4.696312 10.81656 
1 1 1   13   10   26 o   58.668   2.6140   34.606   3.0638   36.959   4.4171   32.425   4.2532   60.592   3.6449   56.743   3.7478 3.848949 5.227943 
1 1 1   13   10   27 o   54.839   2.7481   30.283   3.0125   31.687   4.3151   28.949   4.2075   56.082   3.8471   53.596   3.9253 2.486439 5.496145 
1 1 1   13   10   28 f   81.945   1.9736   67.469   3.2312   63.890   4.5679   71.053   4.5714   79.760   2.8635   84.130   2.7168 -4.369789 3.947285 
1 1 1   13   10   29 o   50.007   3.3514   24.255   3.2790   32.304   5.2768   19.192   4.1850   56.488   4.6707   43.525   4.8076 12.96333 6.702872 
1 1 1   13   10   30 o   41.848   3.5457   17.714   2.9608   19.441   4.3302   16.198   4.0575   43.764   4.9472   39.931   5.0806 3.832546 7.091327 
1 1 1   13   10   31 o   91.322   1.8061   83.800   3.2963   81.751   4.7133   85.760   4.6118   90.220   2.6121   92.424   2.4949 -2.203369 3.612151 
1 1 1   13   10   32 o   71.562   2.1649   51.439   3.0950   53.152   4.5083   49.912   4.2564   72.682   3.1014   70.443   3.0212 2.238892 4.329704 
1 1 1   13   10   33 o   40.888   3.5822   16.936   2.9216   18.765   4.2671   15.321   4.0085   42.973   4.9649   38.804   5.1651 4.168987 7.164345 
1 1 1   13   10   34 o   76.045   2.0577   58.185   3.1281   57.593   4.4771   58.749   4.3724   75.660   2.9587   76.430   2.8604 -0.7702866 4.115305 
1 1 1   13   10   35 o   75.374   2.2584   56.766   3.3532   59.965   5.2761   54.598   4.3432   77.098   3.4217   73.650   2.9486 3.447960 4.516855 
1 1 1   13   10   36 o  143.143   1.5698  205.601   4.4929  200.313   6.2696  211.183   6.4417  141.252   2.2193  145.034   2.2208 -3.781311 3.139596 
1 1 1   13   10   37 o   77.670   2.2253   61.826   3.3789   55.389   5.2011   66.527   4.4445   74.035   3.5126   81.305   2.7332 -7.270180 4.450680 
1 1 1   13   10   38 o   27.389   4.9206   7.9552   2.8577   12.013   4.1470   4.2862   3.9434   33.540   6.4113   21.238   7.4663 12.30220 9.841242 
1 1 1   13   10   39 o   39.701   3.6760   16.185   2.9011   18.512   4.1594   13.981   4.0483   42.541   4.8887   36.862   5.4912 5.678165 7.352025 
1 1 1   13   10   40 o   72.240   2.0991   52.670   3.0305   52.380   4.3661   52.939   4.2096   72.035   3.0306   72.445   2.9054 -0.4104004 4.198269 
1 1 1   13   10   41 o  105.702   1.6677  112.386   3.5253  114.192   5.0203  110.631   4.9516  106.540   2.3561  104.864   2.3609 1.675636 3.335436 
1 1 1   13   10   42 o   75.726   2.0900   57.824   3.1565   64.037   4.5539   52.079   4.3792   79.659   2.8584   71.793   3.0499 7.866463 4.179952 
1 1 1   13   10   43 o   46.797   3.1908   22.435   2.9799   24.218   4.2290   20.676   4.1997   48.686   4.3431   44.909   4.6758 3.777493 6.381657 
1 1 1   13   10   44 o   78.575   2.0644   62.401   3.2372   67.738   4.6150   57.232   4.5421   81.911   2.8170   75.239   3.0184 6.672005 4.128756 
1 1 1   13   10   45 o   26.036   5.3773   7.4643   2.9793   8.0195   4.2250   6.9152   4.2018   26.914   7.5467   25.158   7.6622 1.755222 10.75461 
1 1 1   13   10   46 o   81.981   2.0364   67.943   3.3388   68.467   4.7172   67.417   4.7264   82.302   2.8658   81.660   2.8940 0.6421585 4.072828 
1 1 1   13   10   47 o   48.650   3.2845   24.418   3.1681   28.296   4.5130   20.651   4.4485   52.569   4.2925   44.731   4.9725 7.837749 6.569023 
1 1 1   13   10   48 o   52.328   3.1233   28.135   3.2662   28.685   4.5608   27.556   4.6797   52.886   4.3119   51.771   4.5197 1.114635 6.246601 
1 1 1   13   10   49 o   43.312   3.8521   19.578   3.3367   19.819   4.7412   19.341   4.6966   43.578   5.4399   43.045   5.4555 0.5334206 7.704180 
1 1 1   13   10   50 o   40.801   4.5574   18.180   3.5422   15.898   5.3696   19.939   4.7131   37.875   7.3508   43.727   5.3892 -5.851746 9.114757 
1 1 1   13   10   51 o   73.633   2.4536   55.089   3.6118   53.864   5.0191   56.405   5.2014   72.792   3.4475   74.473   3.4921 -1.681335 4.907179 
1 1 1   13   10   52 o   33.265   5.3950   12.417   3.5402   9.8459   4.9741   15.057   5.0396   29.513   8.1592   37.018   7.0604 -7.504230 10.78993 
1 1 1   13   10   53 o   60.870   2.9694   38.173   3.6006   40.844   5.0091   35.316   5.1793   63.167   3.9650   58.573   4.4213 4.594425 5.938747 
1 1 1   13   10   54 o   48.478   3.7234   24.485   3.6052   22.776   5.0136   26.315   5.1879   46.689   5.3692   50.268   5.1602 -3.578594 7.446895 
1 1 1   13   10   55 o   24.385   5.9527   6.2061   3.6349   8.5769   5.1409   3.8359   5.1402   27.403   8.5017   21.367   8.3342 6.036049 11.90535 
1 1 1   13   10   56 o   72.401   2.7345   53.832   3.9473   55.522   5.4294   51.937   5.7490   73.691   3.6839   71.112   4.0422 2.578270 5.469083 
1 1 1   13   10   57 o   59.499   3.3040   36.706   3.9217   39.091   5.4980   34.234   5.5955   61.558   4.4657   57.440   4.8707 4.117737 6.608059 
1 1 1   13   10   58 o   44.434   4.5618   21.153   4.0492   19.853   5.6738   22.503   5.7806   42.973   6.6016   45.895   6.2976 -2.922581 9.123658 
1 1 1   13   10   59 o   68.720   3.1560   49.011   4.3217   52.886   6.0534   44.983   6.1718   71.618   4.2262   65.822   4.6882 5.795631 6.311907 
1 1 1   13   10   60 o   20.937   5.9532   1.8148   4.1923   6.8493   5.9108  -3.2815   5.9470   25.269   9.1148   16.606   7.6606 8.662386 11.90645 
1 1 1   13   10   61 f   71.899   3.4816   53.588   4.9826   61.423   7.3700   46.991   6.7620   76.781   4.7994   67.016   5.0450 9.764526 6.963212 
1 1 1   13   10   62 o   41.498   6.4875   21.072   5.2853   17.274   8.2570   23.708   6.8793   36.818   10.624   46.178   7.4487 -9.359509 12.97504 
1 1 1   13   10   63 o   26.531   8.5418   1.8073   10.169  -6.1638   14.240   10.103   14.527   23.279   11.103   29.783   12.984 -6.504318 17.08362 
1 1 1   13   10   64 o   37.486   9.8098   21.542   9.8646   17.163   13.666   26.305   14.253   34.292   13.533   40.680   14.205 -6.388485 19.61951 
1 1 1   13   10   65 o   31.360   9.1798   11.966   10.012   1.9378   14.040   22.341   14.280   25.878   11.869   36.843   14.007 -10.96473 18.35959 
1 1 1   13   10   66 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   11    0 o  159.088   2.3886  252.926   7.4942  260.516   11.643  247.557   9.7921  161.077   3.6183  157.098   3.1193 0.000000 0.000000 
1 1 1   13   11    1 o  113.419   1.8453  125.188   4.0758  113.583   5.1154  145.365   6.7449  106.455   2.4026  120.382   2.8014 -13.92720 3.690608 
1 1 1   13   11    2 o   71.006   2.2919   50.586   3.2514   49.775   4.4821   51.486   4.7237   70.411   3.1828   71.601   3.2986 -1.189758 4.583772 
1 1 1   13   11    3 o  126.902   1.6664  161.391   4.2293  161.769   6.0000  161.018   5.9625  127.049   2.3613  126.755   2.3520 0.2938461 3.332811 
1 1 1   13   11    4 o   61.436   2.6192   37.727   3.1740   47.140   4.6859   29.747   4.3146   68.500   3.4204   54.371   3.9677 14.12844 5.238485 
1 1 1   13   11    5 o   48.280   3.2478   23.436   3.1066   28.121   4.5367   19.299   4.2628   52.836   4.2932   43.724   4.8747 9.111877 6.495680 
1 1 1   13   11    6 o  131.190   1.6554  172.431   4.3427  175.801   6.2087  169.203   6.0765  132.444   2.3439  129.935   2.3383 2.508591 3.310785 
1 1 1   13   11    7 o   63.586   2.5588   40.617   3.2503   37.943   4.5344   43.443   4.6615   61.429   3.6907   65.743   3.5453 -4.314816 5.117660 
1 1 1   13   11    8 o   94.303   1.8310   89.096   3.4517   86.266   4.7973   92.133   4.9702   92.752   2.5861   95.854   2.5926 -3.101662 3.661905 
1 1 1   13   11    9 f   78.791   2.0488   62.247   3.2254   66.241   4.6275   58.473   4.4981   81.251   2.8476   76.330   2.9465 4.921806 4.097658 
1 1 1   13   11   10 o   68.672   2.3545   47.354   3.2305   50.422   4.6260   44.433   4.5132   70.848   3.2647   66.496   3.3936 4.352501 4.709016 
1 1 1   13   11   11 o   31.554   5.0613   10.589   3.1255   11.670   4.4044   9.4919   4.4361   33.236   6.8600   29.872   7.4436 3.364388 10.12254 
1 1 1   13   11   12 f   23.546   5.3495   5.2274   3.0661   1.9922   4.3946   8.2959   4.2798   19.122   7.6336   27.971   7.4963 -8.849449 10.69894 
1 1 1   13   11   13 o   52.999   3.0940   28.652   3.1162   40.943   4.5744   18.010   4.2567   63.801   3.5849   42.196   5.0439 21.60488 6.188094 
1 1 1   13   11   14 o  121.215   1.6675  147.074   4.0389  139.198   5.5938  155.652   5.8378  117.828   2.3737  124.602   2.3426 -6.773705 3.334998 
1 1 1   13   11   15 o   55.468   3.7086   34.014   3.6274   16.409   5.2186   50.472   5.0457   40.106   6.5061   70.830   3.5618 -30.72439 7.417229 
1 1 1   13   11   16 o   98.931   1.7772   98.183   3.5141   97.933   5.0596   98.417   4.8843   98.804   2.5604   99.059   2.4654 -0.2550888 3.554401 
1 1 1   13   11   17 o   66.190   2.6154   43.487   3.4377   38.043   4.5649   50.621   5.2249   61.469   3.7132   70.910   3.6842 -9.441235 5.230747 
1 1 1   13   11   18 o  106.038   1.7293  112.932   3.6623  107.443   5.2233  118.240   5.1363  103.490   2.5236  108.586   2.3651 -5.096146 3.458627 
1 1 1   13   11   19 o   89.300   1.9041   80.142   3.3959   76.211   4.8404   83.952   4.7656   87.130   2.7777   91.470   2.6050 -4.339539 3.808103 
1 1 1   13   11   20 o   65.216   2.4118   42.772   3.1454   43.426   4.4854   42.139   4.4122   65.706   3.4132   64.725   3.4084 0.9809952 4.823593 
1 1 1   13   11   21 o   54.163   2.8204   29.549   3.0533   30.297   4.4133   28.863   4.2287   54.815   4.0257   53.510   3.9513 1.304691 5.640810 
1 1 1   13   11   22 o   40.897   3.7452   17.107   3.0337   14.566   4.3250   19.568   4.2563   37.835   5.7157   43.960   4.8411 -6.125431 7.490336 
1 1 1   13   11   23 o   66.286   2.3508   44.178   3.1138   45.102   4.5154   43.340   4.2995   66.940   3.3727   65.632   3.2755 1.308807 4.701507 
1 1 1   13   11   24 o   42.310   3.6016   18.283   3.0226   15.645   4.2787   20.911   4.2706   39.198   5.4579   45.423   4.7009 -6.224808 7.203263 
1 1 1   13   11   25 o   69.238   2.2589   48.367   3.1203   45.494   4.4757   51.084   4.3524   67.214   3.3295   71.263   3.0537 -4.049095 4.517827 
1 1 1   13   11   26 o   59.367   2.6258   35.511   3.1144   36.469   4.5304   34.654   4.2885   60.117   3.7680   58.617   3.6580 1.499870 5.251572 
1 1 1   13   11   27 o   96.490   1.7772   93.415   3.4284   96.923   4.9194   90.104   4.7804   98.251   2.5035   94.729   2.5232 3.522141 3.554443 
1 1 1   13   11   28 o   91.263   1.8256   83.531   3.3296   87.917   4.8130   79.506   4.6111   93.559   2.5722   88.968   2.5915 4.590851 3.651249 
1 1 1   13   11   29 o  111.291   1.6749  124.318   3.7253  125.026   5.3767  123.665   5.1664  111.588   2.4092  110.994   2.3273 0.5939255 3.349714 
1 1 1   13   11   30 o   80.312   1.9968   64.918   3.2050   62.164   4.5363   67.663   4.5289   78.600   2.8857   82.024   2.7607 -3.424339 3.993596 
1 1 1   13   11   31 o   49.318   3.0429   24.699   2.9968   26.339   4.2487   23.074   4.2276   50.971   4.1677   47.665   4.4347 3.306248 6.085743 
1 1 1   13   11   32 o   61.705   2.5818   38.878   3.1531   33.556   4.5550   43.774   4.3692   57.551   3.9573   65.859   3.3171 -8.307667 5.163634 
1 1 1   13   11   33 o   38.137   4.1649   15.308   3.0652   12.967   4.3771   17.561   4.2938   34.854   6.5208   41.420   5.1833 -6.565868 8.329882 
1 1 1   13   11   34 o   58.157   2.7218   34.230   3.1616   35.292   4.6157   33.291   4.3394   58.992   3.9121   57.321   3.7851 1.670971 5.443513 
1 1 1   13   11   35 o   42.564   3.6695   18.536   3.1113   20.978   4.5275   16.352   4.2828   45.251   5.0026   39.878   5.3699 5.372883 7.339058 
1 1 1   13   11   36 o   36.154   4.3102   13.738   3.0430   15.136   4.3904   12.445   4.2214   38.255   5.7383   34.053   6.4329 4.201691 8.620392 
1 1 1   13   11   37 o   44.837   3.4215   20.549   3.0524   23.598   4.4455   17.830   4.1986   48.020   4.6288   41.653   5.0399 6.367081 6.842968 
1 1 1   13   11   38 o   38.072   4.2771   15.697   3.0552   10.808   4.3387   20.505   4.3030   31.438   7.0719   44.706   4.8126 -13.26809 8.554128 
1 1 1   13   11   39 o   15.256   4.8365  -1.6590   3.0808  -2.7891   4.4269  -0.5975   4.2903   14.527   6.6638   15.986   7.0115 -1.458705 9.672988 
1 1 1   13   11   40 o   22.251   5.1438   4.2604   3.0490  -0.4303   4.3354   8.8511   4.2889   16.196   7.0764   28.306   7.4672 -12.11003 10.28761 
1 1 1   13   11   41 o   38.688   4.0059   15.625   3.0877   14.295   4.4056   16.909   4.3289   36.986   5.9559   40.391   5.3587 -3.405083 8.011784 
1 1 1   13   11   42 f   29.168   5.1685   9.4471   3.0131   9.0089   4.2908   9.8734   4.2321   28.467   7.4503   29.869   7.1656 -1.402086 10.33695 
1 1 1   13   11   43 o   28.103   5.3860   8.7653   3.1044   9.4407   4.4745   8.1385   4.3106   29.114   7.6026   27.092   7.6312 2.021921 10.77195 
1 1 1   13   11   44 o   36.343   4.4165   14.112   3.1249   15.608   4.4201   12.617   4.4184   38.679   5.7138   34.006   6.7361 4.673218 8.833002 
1 1 1   13   11   45 o   76.373   2.2547   59.206   3.4336   53.470   4.8120   65.156   4.9010   72.557   3.3160   80.188   3.0559 -7.630386 4.509373 
1 1 1   13   11   46 o   44.095   3.6538   20.230   3.2197   20.833   4.5145   19.607   4.5931   44.806   5.0379   43.385   5.2934 1.420467 7.307542 
1 1 1   13   11   47 o   18.010   5.2989   1.2586   3.1813   2.3393   4.5046   0.1832   4.4934   19.110   7.6880   16.910   7.2942 2.199425 10.59772 
1 1 1   13   11   48 f   40.835   3.9950   17.423   3.2597   18.160   4.5942   16.676   4.6258   41.749   5.5022   39.921   5.7937 1.828365 7.990066 
1 1 1   13   11   49 o   27.066   5.5654   8.1496   3.3194   10.783   4.6394   5.3875   4.7512   31.026   7.5400   23.107   8.1881 7.918968 11.13086 
1 1 1   13   11   50 o   48.749   3.5576   24.674   3.4668   23.689   4.8826   25.676   4.9233   47.738   5.1140   49.760   4.9470 -2.022587 7.115185 
1 1 1   13   11   51 o   73.403   2.5348   54.953   3.7209   54.574   5.2181   55.345   5.3072   73.153   3.5666   73.653   3.6028 -0.5003433 5.069632 
1 1 1   13   11   52 o   34.140   5.4040   13.211   3.5969   13.047   5.0535   13.378   5.1209   33.926   7.6327   34.353   7.6520 -0.4269447 10.80792 
1 1 1   13   11   53 o   24.991   6.0467   6.7386   3.6635   7.9815   5.2004   5.5142   5.1617   26.605   8.5931   23.377   8.5092 3.227993 12.09333 
1 1 1   13   11   54 o   30.803   5.9231   10.969   3.8389   13.690   5.3372   8.0533   5.5256   34.756   7.8612   26.850   8.8620 7.906002 11.84628 
1 1 1   13   11   55 o   29.850   5.8600   10.258   3.9348   15.158   5.4760   5.0274   5.6577   36.557   7.7280   23.142   8.8112 13.41506 11.72001 
1 1 1   13   11   56 o   27.605   6.4017   8.7234   4.0774   8.3346   5.6873   9.1346   5.8487   27.080   8.9907   28.131   9.1157 -1.051176 12.80348 
1 1 1   13   11   57 o   19.165   5.8784   0.5384   4.1776   1.2330   5.8180  -0.2010   6.0025   19.596   8.3718   18.735   8.2545 0.8603039 11.75682 
1 1 1   13   11   58 o   82.357   2.8317   69.870   4.6608   71.679   6.5301   67.991   6.6543   83.500   3.9103   81.215   4.0967 2.284737 5.663323 
1 1 1   13   11   59 o   43.529   5.9833   21.922   5.1589   36.078   7.6627   10.186   6.9769   57.735   6.6361   29.323   9.9581 28.41212 11.96665 
1 1 1   13   11   60 o   83.988   4.7531   77.981   7.9687   80.411   11.699   75.878   10.884   85.012   6.8805   82.965   6.5595 2.047058 9.506268 
1 1 1   13   11   61 o   30.216   9.1422   10.439   9.8803   13.700   14.033   7.2335   13.913   31.936   13.289   28.495   12.559 3.441217 18.28442 
1 1 1   13   11   62 o   32.152   9.3488   12.604   9.9975   4.3087   13.473   22.768   14.914   26.878   12.059   37.426   14.289 -10.54876 18.69767 
1 1 1   13   11   63 o   26.593   12.225   0.0000   0.0000  ?   ?    3.0042   14.987  ?   ?    26.593   12.225      ?      ? 
1 1 1   13   11   64 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   12    0 o  129.730   2.2829  167.910   5.8155  175.140   9.1826  163.068   7.5146  132.003   3.4836  127.457   2.9514 0.000000 0.000000 
1 1 1   13   12    1 o   81.604   2.2257   68.548   3.5338   58.129   5.4056   76.323   4.6698   76.002   3.5563   87.207   2.6775 -11.20497 4.451480 
1 1 1   13   12    2 o   48.721   3.0593   23.955   2.9803   23.767   4.1611   24.153   4.2704   48.529   4.2873   48.913   4.3654 -0.3839111 6.118589 
1 1 1   13   12    3 o   48.045   3.1009   23.313   2.9786   22.957   4.2485   23.656   4.1770   47.677   4.4555   48.412   4.3140 -0.7353516 6.201793 
1 1 1   13   12    4 o   76.531   2.0410   58.873   3.1209   56.936   4.4645   60.724   4.3644   75.290   2.9648   77.772   2.8059 -2.482262 4.082050 
1 1 1   13   12    5 o   53.537   2.7930   29.034   2.9702   25.305   4.2186   32.700   4.1827   50.082   4.2117   56.991   3.6696 -6.909294 5.586034 
1 1 1   13   12    6 o   42.232   3.5249   18.184   2.9550   20.153   4.1083   16.075   4.2534   44.655   4.6001   39.809   5.3423 4.846485 7.049839 
1 1 1   13   12    7 o   62.672   2.4638   39.467   3.0831   36.394   4.2836   42.770   4.4410   60.136   3.5616   65.209   3.4052 -5.073132 4.927525 
1 1 1   13   12    8 o   93.396   2.0196   87.678   3.7126   88.101   4.8453   87.078   5.7778   93.704   2.5854   93.089   3.1033 0.6146545 4.039220 
1 1 1   13   12    9 o  172.726   1.6808  298.943   5.8021  305.770   8.3973  292.706   8.0262  174.606   2.4046  170.846   2.3489 3.759415 3.361522 
1 1 1   13   12   10 o   83.300   2.4229   69.725   4.0215   61.789   5.5778   78.316   5.8034   78.350   3.5595   88.250   3.2880 -9.900139 4.845779 
1 1 1   13   12   11 o   61.481   2.4867   38.045   3.0577   37.949   4.3171   38.143   4.3314   61.402   3.5154   61.559   3.5181 -0.1567421 4.973438 
1 1 1   13   12   12 o   32.806   4.5567   11.414   2.9112   15.872   4.1725   7.1849   4.0636   39.541   5.2762   26.070   7.4307 13.47176 9.113343 
1 1 1   13   12   13 o   58.925   2.6286   35.018   3.0923   37.619   4.3912   32.459   4.3553   61.113   3.5928   56.738   3.8381 4.374630 5.257236 
1 1 1   13   12   14 o   57.543   2.6888   33.412   3.0905   32.985   4.4691   33.804   4.2783   57.177   3.9082   57.909   3.6940 -0.7322426 5.377672 
1 1 1   13   12   15 o   49.138   3.0994   24.502   3.0348   23.327   4.4160   25.554   4.1777   47.989   4.6010   50.287   4.1538 -2.298084 6.198703 
1 1 1   13   12   16 o   36.700   4.1278   13.757   3.0298   13.645   4.2779   13.871   4.2917   36.548   5.8524   36.853   5.8227 -0.3052177 8.255611 
1 1 1   13   12   17 o   70.673   2.2121   50.238   3.1257   52.080   4.4655   48.469   4.3766   71.946   3.1034   69.400   3.1532 2.545380 4.424174 
1 1 1   13   12   18 o   90.727   1.8728   82.331   3.3905   90.234   4.9717   75.461   4.6356   94.783   2.6226   86.670   2.6743 8.112984 3.745679 
1 1 1   13   12   19 o  104.928   1.7533  110.564   3.6783  108.302   5.2258  112.785   5.1783  103.858   2.5158  105.998   2.4427 -2.139786 3.506573 
1 1 1   13   12   20 o   70.199   2.2684   49.333   3.1669   57.278   4.6545   42.485   4.3215   75.450   3.0845   64.948   3.3269 10.50258 4.536777 
1 1 1   13   12   21 o  107.493   1.7095  115.997   3.6748  113.377   5.1805  118.651   5.2135  106.268   2.4374  108.719   2.3977 -2.450432 3.419079 
1 1 1   13   12   22 o   86.270   1.9411   74.246   3.3361   83.393   4.9621   66.702   4.5065   91.085   2.7239   81.455   2.7663 9.630745 3.882261 
1 1 1   13   12   23 o   48.797   3.2279   24.185   3.1475   23.891   4.5307   24.459   4.3759   48.493   4.6715   49.101   4.4560 -0.6084442 6.455873 
1 1 1   13   12   24 o   36.244   4.3645   13.667   3.0929   14.849   4.5026   12.611   4.2559   38.026   5.9203   34.461   6.4144 3.565681 8.728969 
1 1 1   13   12   25 o   91.496   1.9233   84.297   3.5131   78.282   4.9589   90.357   4.9777   88.197   2.8113   94.794   2.6255 -6.596863 3.846623 
1 1 1   13   12   26 o   52.176   3.1716   27.555   3.2332   36.237   4.7837   20.254   4.3868   59.797   4.0000   44.554   4.9230 15.24302 6.343156 
1 1 1   13   12   27 o   79.296   2.1550   63.166   3.4113   68.429   4.9868   58.537   4.6768   82.394   3.0262   76.197   3.0689 6.196274 4.309999 
1 1 1   13   12   28 o   76.263   2.2436   58.749   3.4171   55.123   4.8336   62.370   4.8314   73.888   3.2709   78.639   3.0719 -4.751610 4.487240 
1 1 1   13   12   29 o   32.089   4.9351   10.922   3.2321   16.765   4.7441   5.8609   4.4154   40.287   5.8879   23.892   7.9218 16.39547 9.870265 
1 1 1   13   12   30 o   96.754   1.9153   94.297   3.7052   94.461   5.3074   94.141   5.1751   96.828   2.7407   96.680   2.6764 0.1475754 3.830693 
1 1 1   13   12   31 o   46.157   3.6413   21.954   3.3499   20.022   4.7565   23.855   4.7187   44.076   5.3958   48.238   4.8910 -4.162506 7.282625 
1 1 1   13   12   32 o   86.055   2.1420   74.857   3.6815   73.500   5.3195   76.104   5.1002   85.281   3.1188   86.830   2.9369 -1.549042 4.283967 
1 1 1   13   12   33 o   75.701   2.3247   57.982   3.5186   58.678   5.0469   57.324   4.9082   76.135   3.3144   75.267   3.2605 0.8684235 4.649372 
1 1 1   13   12   34 o   17.884   5.4358  -0.1436   3.6311  -3.6612   5.7526   2.1860   4.6815   16.403   7.5545   19.365   7.8181 -2.961578 10.87169 
1 1 1   13   12   35 o   18.953   5.4483   1.4376   3.3719  -1.1537   4.8002   3.9617   4.7375   16.440   7.2943   21.466   8.0950 -5.025915 10.89658 
1 1 1   13   12   36 o   36.517   4.8120   14.474   3.4069   11.503   4.8391   17.395   4.7975   32.187   7.6247   40.847   5.8725 -8.659908 9.624027 
1 1 1   13   12   37 o   47.244   3.6389   23.084   3.4220   26.103   4.9183   20.251   4.7642   50.315   4.8875   44.173   5.3926 6.142151 7.277867 
1 1 1   13   12   38 o   55.612   3.0212   31.669   3.3599   31.629   4.7883   31.707   4.7156   55.567   4.3086   55.657   4.2363 -0.8988953E-01 6.042412 
1 1 1   13   12   39 o   69.852   2.4828   49.552   3.4660   50.085   5.0099   49.063   4.8002   70.194   3.5687   69.510   3.4529 0.6837692 4.965661 
1 1 1   13   12   40 o   52.036   3.2279   27.847   3.3530   29.987   4.7697   25.755   4.7146   54.061   4.4114   50.011   4.7135 4.049824 6.455821 
1 1 1   13   12   41 o   49.068   3.4128   24.934   3.3411   23.492   4.7880   26.302   4.6644   47.615   5.0279   50.522   4.6162 -2.906414 6.825613 
1 1 1   13   12   42 o   32.722   5.1212   11.969   3.2726   13.615   4.6064   10.292   4.6503   35.225   6.7806   30.220   7.6765 5.004730 10.24233 
1 1 1   13   12   43 o   48.769   3.3809   24.562   3.2944   26.122   4.7193   23.080   4.6009   50.308   4.6904   47.230   4.8707 3.077976 6.761895 
1 1 1   13   12   44 o   77.749   2.2920   61.317   3.5631   61.946   5.1075   60.722   4.9731   78.127   3.2687   77.370   3.2138 0.7567978 4.584032 
1 1 1   13   12   45 o   56.880   3.0591   33.358   3.4514   38.229   4.8876   28.513   4.8744   61.148   3.9965   52.612   4.6324 8.536751 6.118119 
1 1 1   13   12   46 f   47.475   3.6601   23.442   3.4741   22.839   4.9193   24.042   4.9071   46.839   5.2513   48.110   5.0999 -1.271320 7.320141 
1 1 1   13   12   47 o   61.529   2.8832   38.823   3.5475   38.801   4.9760   38.846   5.0589   61.523   4.0440   61.534   4.1106 -0.1071548E-01 5.766357 
1 1 1   13   12   48 o   78.131   2.4761   62.271   3.8680   63.851   5.4606   60.679   5.4798   79.149   3.4496   77.114   3.5531 2.035027 4.952157 
1 1 1   13   12   49 o   27.686   5.9835   8.7320   3.6386   10.137   5.2594   7.4421   5.0393   29.579   8.4608   25.793   8.4630 3.786673 11.96694 
1 1 1   13   12   50 o   35.386   5.4221   14.295   3.8323   18.572   5.3241   9.6970   5.5205   41.749   6.3763   29.022   8.7714 12.72651 10.84415 
1 1 1   13   12   51 o   24.511   6.0718   5.8694   3.8978   2.3085   5.4846   9.5033   5.5405   20.263   8.3614   28.759   8.8065 -8.496286 12.14361 
1 1 1   13   12   52 o   35.089   5.8233   14.206   4.0209   13.370   5.6394   15.069   5.7347   33.957   8.3508   36.221   8.1184 -2.264149 11.64665 
1 1 1   13   12   53 o   19.706   5.8164   0.8906   4.0374  -2.8350   5.6304   4.8335   5.7924   16.414   7.5233   22.999   8.8724 -6.585154 11.63270 
1 1 1   13   12   54 o   27.888   6.2412   8.7226   4.1425   12.772   5.8683   4.7001   5.8485   32.921   8.7575   22.854   8.8948 10.06698 12.48243 
1 1 1   13   12   55 f   22.900   6.3764   4.5443   4.3010   5.3096   6.1692   3.8206   5.9993   23.709   9.1544   22.092   8.8786 1.617849 12.75274 
1 1 1   13   12   56 o   59.813   3.8342   37.722   4.5627   42.897   6.5746   32.915   6.3373   63.925   5.1425   55.701   5.6886 8.223545 7.668458 
1 1 1   13   12   57 o   25.610   7.8342   3.9602   7.4831   9.5486   11.089  -0.7126   10.140   28.828   11.891   22.393   10.203 6.435101 15.66842 
1 1 1   13   12   58 o   38.466   8.4238   20.234   7.8235   31.439   11.440   10.391   10.723   47.665   12.000   29.267   11.825 18.39843 16.84752 
1 1 1   13   12   59 o   21.793   7.2017  -3.9631   7.8116  -2.7301   11.353  -5.0717   10.765   22.520   10.463   21.067   9.8987 1.452711 14.40345 
1 1 1   13   12   60 o   39.349   10.042   26.676   10.891   16.702   16.295   34.726   14.641   32.878   14.027   45.820   14.374 -12.94184 20.08414 
1 1 1   13   12   61 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   13    0 o  115.343   2.3260  134.524   5.2594  129.973   8.1786  137.733   6.8677  113.598   3.6078  117.088   2.9368 0.000000 0.000000 
1 1 1   13   13    1 o   71.359   2.3854   52.833   3.3003   42.506   4.9861   60.885   4.4027   64.889   3.8420   77.829   2.8285 -12.93948 4.770880 
1 1 1   13   13    2 o  108.486   1.6483  117.953   3.5735  111.882   4.9621  124.495   5.1506  105.587   2.3498  111.386   2.3121 -5.799026 3.296537 
1 1 1   13   13    3 o   43.845   4.8404   21.164   3.8429   16.655   6.3051   23.830   4.8472   39.264   8.2867   48.426   5.0048 -9.161289 9.680793 
1 1 1   13   13    4 o  135.305   1.5786  183.659   4.2717  182.751   6.0204  184.579   6.0620  134.968   2.2303  135.641   2.2346 -0.6723633 3.157141 
1 1 1   13   13    5 o   81.426   2.3430   66.781   3.8153   65.944   5.4047   67.612   5.3866   80.913   3.3399   81.939   3.2869 -1.025917 4.685998 
1 1 1   13   13    6 o  100.372   1.8886  101.873   3.7224  104.922   4.8668   97.574   5.7784  102.242   2.3801   98.503   2.9331 3.739235 3.777277 
1 1 1   13   13    7 o  126.052   1.5884  159.423   4.0043  159.034   5.6829  159.808   5.6431  125.897   2.2570  126.207   2.2356 -0.3099670 3.176797 
1 1 1   13   13    8 o   80.511   1.9893   65.022   3.1984   70.194   4.6349   60.320   4.4192   83.567   2.7732   77.455   2.8527 6.111862 3.978506 
1 1 1   13   13    9 o   62.459   2.4203   39.312   3.0229   40.292   4.3090   38.363   4.2418   63.227   3.4075   61.691   3.4380 1.536388 4.840581 
1 1 1   13   13   10 o   89.638   1.8152   80.666   3.2524   82.166   4.6937   79.281   4.5110   90.435   2.5951   88.842   2.5388 1.592873 3.630404 
1 1 1   13   13   11 o   69.953   2.1969   49.305   3.0712   47.412   4.3660   51.159   4.3209   68.611   3.1817   71.294   3.0303 -2.683701 4.393881 
1 1 1   13   13   12 o   71.043   2.1710   50.726   3.0777   55.712   4.4478   46.144   4.2632   74.400   2.9892   67.686   3.1492 6.713593 4.341979 
1 1 1   13   13   13 o   34.240   4.3625   12.220   2.9243   13.117   4.2162   11.388   4.0594   35.757   5.8957   32.723   6.4317 3.033714 8.725011 
1 1 1   13   13   14 o   53.988   2.7479   29.517   2.9635   28.512   4.2453   30.472   4.1387   53.072   3.9996   54.903   3.7691 -1.831387 5.495719 
1 1 1   13   13   15 o   53.272   2.7855   28.733   2.9668   28.431   4.2368   29.023   4.1558   52.988   3.9978   53.556   3.8798 -0.5681114 5.570974 
1 1 1   13   13   16 o   32.293   4.7744   11.196   2.9834   10.704   4.2648   11.667   4.1750   31.524   6.9512   33.061   6.5469 -1.536938 9.548873 
1 1 1   13   13   17 o   39.854   3.7876   16.237   3.0162   17.218   4.3593   15.335   4.1776   41.014   5.3143   38.693   5.3984 2.321339 7.575288 
1 1 1   13   13   18 o   32.468   4.7922   11.309   3.0106   12.180   4.3394   10.500   4.1802   33.733   6.6694   31.203   6.8833 2.530331 9.584341 
1 1 1   13   13   19 o   78.971   2.0763   62.660   3.2729   68.501   4.7586   57.418   4.5086   82.464   2.8852   75.479   2.9867 6.984726 4.152680 
1 1 1   13   13   20 o   54.314   2.9043   29.910   3.1524   31.574   4.5459   28.370   4.3754   55.773   4.0753   52.855   4.1391 2.917923 5.808620 
1 1 1   13   13   21 o   83.044   2.0435   69.522   3.3898   69.032   4.9076   69.969   4.6877   82.747   2.9655   83.341   2.8123 -0.5940323 4.086954 
1 1 1   13   13   22 f   82.603   2.0651   68.756   3.4102   70.107   4.9102   67.498   4.7397   83.380   2.9445   81.825   2.8963 1.555214 4.130153 
1 1 1   13   13   23 f   62.153   2.6119   39.091   3.2433   40.678   4.7230   37.674   4.4615   63.336   3.7285   60.969   3.6588 2.367329 5.223858 
1 1 1   13   13   24 o   38.147   4.7869   16.090   3.4489   21.184   4.7839   10.577   4.9767   45.369   5.2723   30.926   7.9912 14.44334 9.573715 
1 1 1   13   13   25 o   94.619   1.9364   90.041   3.6598   94.674   5.3412   85.940   5.0248   96.903   2.7560   92.335   2.7210 4.568367 3.872851 
1 1 1   13   13   26 o   93.350   1.9494   87.825   3.6346   88.810   5.2925   86.946   5.0002   93.827   2.8203   92.873   2.6919 0.9537735 3.898826 
1 1 1   13   13   27 o   44.335   3.8670   20.439   3.4062   18.629   4.9472   22.070   4.6966   42.356   5.8401   46.314   5.0704 -3.957760 7.734082 
1 1 1   13   13   28 o   58.252   2.9562   34.777   3.4259   31.434   4.9159   37.934   4.7770   55.445   4.4331   61.058   3.9119 -5.612728 5.912317 
1 1 1   13   13   29 o   39.214   4.4733   16.301   3.4052   18.860   4.9029   13.916   4.7329   42.609   5.7534   35.819   6.8512 6.789650 8.946528 
1 1 1   13   13   30 o   53.440   3.2833   29.390   3.4987   27.390   5.0131   31.289   4.8852   51.599   4.8578   55.282   4.4184 -3.683758 6.566582 
1 1 1   13   13   31 f   20.937   5.6433   3.4776   3.3644   1.5902   4.8384   5.2445   4.6815   18.901   7.8299   22.973   8.1291 -4.072166 11.28666 
1 1 1   13   13   32 o   31.761   5.4663   11.210   3.4959   14.505   5.0632   8.2086   4.8328   36.327   7.2255   27.195   8.2045 9.131931 10.93258 
1 1 1   13   13   33 f  105.859   1.9329  113.086   4.0886  106.578   5.7113  119.928   5.8557  102.719   2.7800  108.999   2.6861 -6.279869 3.865729 
1 1 1   13   13   34 o   71.172   2.5898   51.617   3.6798   48.523   5.2361   54.635   5.1724   69.017   3.7933   73.326   3.5270 -4.308937 5.179687 
1 1 1   13   13   35 o   58.776   3.0975   35.429   3.6403   35.811   5.2176   35.066   5.0815   59.073   4.4162   58.480   4.3446 0.5930557 6.195052 
1 1 1   13   13   36 o   25.827   5.9350   7.2495   3.5292   8.4250   5.0817   6.1542   4.9051   27.426   8.4413   24.229   8.3452 3.196507 11.87005 
1 1 1   13   13   37 o   22.982   5.9005   5.0762   3.5852   3.0896   5.2001   6.8759   4.9496   20.783   8.3017   25.180   8.3874 -4.397636 11.80109 
1 1 1   13   13   38 o   19.341   5.6174   1.9842   3.4977   1.1777   4.9962   2.7593   4.8982   18.614   7.8467   20.069   8.0404 -1.455074 11.23470 
1 1 1   13   13   39 f   20.689   5.4203   2.2335   3.4351   7.6646   4.9238  -2.9162   4.7945   26.329   8.3473   15.050   6.9167 11.27922 10.84056 
1 1 1   13   13   40 o   61.182   2.8431   38.229   3.4763   40.344   4.9983   36.247   4.8380   62.834   3.9774   59.530   4.0635 3.303673 5.686108 
1 1 1   13   13   41 o   50.493   3.4197   26.512   3.4302   24.001   4.9683   28.799   4.7418   48.078   5.1669   52.908   4.4812 -4.829590 6.839465 
1 1 1   13   13   42 o   26.288   5.8458   7.6830   3.4274   8.2635   4.9128   7.1326   4.7838   27.109   8.2910   25.467   8.2433 1.641874 11.69159 
1 1 1   13   13   43 o   32.650   5.3033   11.972   3.3890   12.120   4.9200   11.838   4.6749   32.790   7.6373   32.510   7.3600 0.2797127 10.60653 
1 1 1   13   13   44 o   54.459   3.2346   30.805   3.5046   28.867   5.1125   32.523   4.8134   52.725   4.8483   56.193   4.2829 -3.467915 6.469123 
1 1 1   13   13   45 o   50.436   3.4554   26.425   3.4820   27.874   5.0564   25.118   4.8021   51.749   4.8855   49.124   4.8878 2.625717 6.910760 
1 1 1   13   13   46 o   27.079   5.6438   8.2077   3.5531   3.7397   5.1896   12.150   4.8748   21.361   8.3654   32.798   7.5783 -11.43618 11.28761 
1 1 1   13   13   47 o   55.360   3.4570   31.819   3.8268   32.126   5.3717   31.503   5.4530   55.658   4.8256   55.063   4.9516 0.5948677 6.914089 
1 1 1   13   13   48 o   18.148   5.5871   0.0340   3.8211  -0.9890   5.3244   1.1205   5.4871   17.184   7.6482   19.112   8.1465 -1.928179 11.17414 
1 1 1   13   13   49 o   55.498   3.6755   32.319   4.0658   35.136   5.7371   29.476   5.7627   58.053   4.9413   52.942   5.4424 5.110790 7.350933 
1 1 1   13   13   50 o   23.952   6.3806   5.6422   4.1653   5.1897   5.7888   6.1280   5.9982   23.359   8.9072   24.544   9.1383 -1.184975 12.76114 
1 1 1   13   13   51 o   17.450   5.6055  -2.4035   4.3192  -0.2085   6.0314  -4.7142   6.1883   18.733   8.2612   16.167   7.5788 2.565477 11.21091 
1 1 1   13   13   52 o   27.968   6.6694   9.0345   4.4275   9.4836   6.2619   8.5855   6.2609   28.510   9.4340   27.426   9.4299 1.084467 13.33878 
1 1 1   13   13   53 o   47.643   5.7354   27.076   5.0749   20.969   7.8674   31.429   6.6414   41.307   9.6816   53.979   6.1518 -12.67206 11.47073 
1 1 1   13   13   54 f   22.940   7.4577  -0.9820   7.8836  -0.5354   11.388  -1.3930   10.925   23.307   10.690   22.574   10.402 0.7329979 14.91542 
1 1 1   13   13   55 f   34.406   8.5316   16.148   8.0800   6.1306   12.022   24.401   10.912   27.241   11.843   41.570   12.284 -14.32923 17.06314 
1 1 1   13   13   56 o   31.643   8.6269   13.080   8.3183   4.8175   12.258   20.133   11.325   26.423   11.699   36.863   12.682 -10.43919 17.25373 
1 1 1   13   13   57 o   27.509   8.9939   2.1572   12.247 -11.9846   19.211   11.838   15.895   24.492   11.953   30.526   13.442 -6.033806 17.98787 
1 1 1   13   13   58 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   14    0 o   56.589   3.6790   31.489   3.9426   39.612   6.8001   27.376   4.8389   61.769   5.5907   51.408   4.7837 0.000000 0.000000 
1 1 1   13   14    1 o   50.173   2.7675   25.523   2.7763   25.619   3.9793   25.431   3.8753   50.258   3.9589   50.089   3.8684 0.1690216 5.535098 
1 1 1   13   14    2 o   26.217   4.8571   7.3412   2.7287   4.0051   3.8347   10.763   3.8837   20.716   7.3545   31.718   6.3465 -11.00109 9.714260 
1 1 1   13   14    3 o   34.188   4.3801   12.007   2.9052   9.8176   3.8149   15.030   4.4826   30.206   6.5009   38.169   5.8721 -7.962740 8.760284 
1 1 1   13   14    4 o   93.994   1.6920   88.815   3.1808   89.330   4.5038   88.303   4.4928   94.267   2.3888   93.721   2.3969 0.5455322 3.384037 
1 1 1   13   14    5 o   50.471   2.8408   25.901   2.8608   25.011   4.1447   26.711   3.9536   49.611   4.1772   51.330   3.8512 -1.718945 5.681574 
1 1 1   13   14    6 o   62.905   2.3026   40.004   2.8940   41.501   4.0589   38.456   4.1273   64.121   3.1650   61.690   3.3452 2.431122 4.605187 
1 1 1   13   14    7 o   50.105   2.7704   25.458   2.7752   24.532   3.8810   26.426   3.9699   49.168   3.9467   51.042   3.8889 -1.873543 5.540725 
1 1 1   13   14    8 o   80.169   1.9245   64.728   3.0857   64.854   4.3555   64.601   4.3722   80.249   2.7138   80.089   2.7296 0.1603699 3.849071 
1 1 1   13   14    9 o   65.457   2.2948   43.295   3.0030   41.825   4.2420   44.772   4.2520   64.332   3.2969   66.582   3.1930 -2.249695 4.589670 
1 1 1   13   14   10 o   68.752   2.2248   47.784   3.0558   45.767   4.3561   49.738   4.2878   67.303   3.2362   70.201   3.0540 -2.898376 4.449669 
1 1 1   13   14   11 o   78.573   2.0294   62.215   3.1881   64.249   4.5702   60.286   4.4496   79.826   2.8626   77.321   2.8774 2.504601 4.058771 
1 1 1   13   14   12 o   90.369   1.8639   82.249   3.3686   82.499   4.7786   82.001   4.7494   90.504   2.6400   90.233   2.6318 0.2714081 3.727712 
1 1 1   13   14   13 o   51.156   2.9776   26.658   3.0455   27.532   4.3221   25.797   4.2920   52.001   4.1558   50.312   4.2654 1.689243 5.955225 
1 1 1   13   14   14 o   47.910   3.1409   23.424   3.0087   24.094   4.3164   22.792   4.1960   48.575   4.4430   47.244   4.4408 1.330486 6.281801 
1 1 1   13   14   15 o   28.700   5.1700   9.0602   2.9931   7.8036   4.2698   10.274   4.1969   26.714   7.6177   30.686   6.9920 -3.971996 10.34003 
1 1 1   13   14   16 o   36.963   4.1804   14.294   3.0010   16.753   4.4038   12.162   4.1006   40.272   5.4675   33.653   6.3252 6.619522 8.360727 
1 1 1   13   14   17 f   38.114   4.2601   15.417   3.0989   19.438   4.4600   11.664   4.3088   43.455   5.1318   32.773   6.8012 10.68161 8.520109 
1 1 1   13   14   18 o   65.886   2.4601   43.931   3.2364   47.610   4.6706   40.533   4.4887   68.554   3.4065   63.218   3.5502 5.335587 4.920162 
1 1 1   13   14   19 o   27.265   5.4061   8.0649   3.1363   10.479   4.5322   5.8463   4.3444   30.835   7.4266   23.694   7.8579 7.140821 10.81212 
1 1 1   13   14   20 o   31.943   5.0969   11.267   3.1834   9.8733   4.6066   12.540   4.4041   29.863   7.6729   34.023   6.7110 -4.160969 10.19371 
1 1 1   13   14   21 o   56.665   2.8846   32.652   3.2635   35.426   4.7429   30.157   4.4974   58.960   4.0222   54.370   4.1359 4.589420 5.769156 
1 1 1   13   14   22 o   65.265   2.5648   43.213   3.3449   45.799   4.8268   40.823   4.6395   67.151   3.5940   63.380   3.6601 3.770954 5.129608 
1 1 1   13   14   23 o   64.426   2.6459   42.204   3.4079   43.864   4.8948   40.643   4.7475   65.658   3.7275   63.194   3.7563 2.464775 5.291862 
1 1 1   13   14   24 o   69.788   2.4541   49.417   3.4220   52.537   4.9165   46.485   4.7659   71.939   3.4171   67.637   3.5232 4.301857 4.908107 
1 1 1   13   14   25 o   60.240   2.8652   36.996   3.4468   39.964   4.9900   34.288   4.7667   62.566   3.9878   57.914   4.1153 4.651619 5.730469 
1 1 1   13   14   26 o   87.654   2.1438   77.715   3.7571   79.353   5.3963   76.174   5.2341   88.545   3.0472   86.763   3.0163 1.781258 4.287584 
1 1 1   13   14   27 o   45.059   3.8689   21.081   3.4856   21.525   5.0036   20.662   4.8585   45.513   5.4969   44.606   5.4460 0.9060936 7.737877 
1 1 1   13   14   28 o   24.718   5.9318   6.4291   3.5186   5.5186   5.1154   7.2466   4.8474   23.634   8.4838   25.803   8.2926 -2.169737 11.86351 
1 1 1   13   14   29 f   27.102   5.8681   8.1449   3.5659   5.9687   5.1272   10.184   4.9628   24.153   8.5112   30.051   8.0807 -5.897936 11.73616 
1 1 1   13   14   30 o   26.890   5.9042   8.0673   3.5596   6.4387   5.1626   9.5432   4.9146   24.730   8.5572   29.051   8.1372 -4.320387 11.80846 
1 1 1   13   14   31 o   26.996   5.6723   7.7421   3.5495   12.316   5.1481   3.5973   4.9005   33.003   7.8941   20.989   8.1475 12.01424 11.34454 
1 1 1   13   14   32 o   57.296   3.1299   33.822   3.5815   32.729   5.1466   34.849   4.9873   56.345   4.5670   58.247   4.2811 -1.902191 6.259850 
1 1 1   13   14   33 o   23.421   5.9065   5.5066   3.4947   5.8239   5.1270   5.2312   4.7761   23.924   8.5029   22.919   8.2006 1.004923 11.81305 
1 1 1   13   14   34 o   27.074   5.8518   8.1599   3.4582   8.3208   5.0228   8.0149   4.7684   27.307   8.3898   26.841   8.1601 0.4661942 11.70367 
1 1 1   13   14   35 o   25.129   5.9995   6.7416   3.5787   6.8806   5.1804   6.6147   4.9495   25.360   8.5807   24.897   8.3873 0.4627857 11.99899 
1 1 1   13   14   36 o   20.318   5.7635   2.7960   3.5761   2.0996   5.1519   3.4435   4.9677   19.731   8.1164   20.905   8.1851 -1.174625 11.52696 
1 1 1   13   14   37 o   43.791   4.2427   20.245   3.7091   19.710   5.3588   20.737   5.1390   43.154   6.2089   44.427   5.7836 -1.272984 8.485353 
1 1 1   13   14   38 o   48.023   3.8921   24.147   3.7364   24.025   5.3602   24.261   5.2110   47.869   5.5988   48.178   5.4081 -0.3089676 7.784242 
1 1 1   13   14   39 o   34.916   5.4126   13.735   3.6689   14.440   5.4034   13.131   4.9976   35.701   7.7834   34.131   7.5237 1.570843 10.82527 
1 1 1   13   14   40 o   30.731   5.7336   10.789   3.5838   12.470   5.2825   9.3562   4.8781   32.924   8.0732   28.539   8.1436 4.385071 11.46717 
1 1 1   13   14   41 o   40.265   4.7015   17.566   3.6414   21.906   5.3207   13.743   4.9941   45.540   5.8418   34.989   7.3682 10.55132 9.402990 
1 1 1   13   14   42 o   24.451   5.9257   6.3608   3.5641   4.5298   5.2459   7.9305   4.8572   22.339   8.4906   26.562   8.2685 -4.223242 11.85150 
1 1 1   13   14   43 o   49.795   3.6816   25.858   3.6607   26.734   5.3611   25.093   5.0105   50.544   5.3034   49.047   5.1079 1.497425 7.363214 
1 1 1   13   14   44 o   20.509   5.6371   2.3362   3.5645   6.7538   5.2964  -1.3213   4.8192   24.933   8.6635   16.085   7.2146 8.847706 11.27414 
1 1 1   13   14   45 o   38.509   4.7849   16.151   3.6072   17.402   5.2601   15.041   4.9560   40.246   6.5349   36.772   6.9912 3.474819 9.569870 
1 1 1   13   14   46 o   16.945   5.3303  -1.1969   3.6755   0.7366   5.3239  -2.9576   5.0806   18.503   7.9601   15.386   7.0912 3.117402 10.66054 
1 1 1   13   14   47 o   29.798   6.0869   10.413   3.8301   10.114   5.4704   10.700   5.3645   29.377   8.7020   30.219   8.5134 -0.8419342 12.17385 
1 1 1   13   14   48 o   29.282   6.0547   9.9159   3.9634   13.666   5.5893   6.1235   5.6209   34.301   8.2385   24.263   8.8749 10.03824 12.10940 
1 1 1   13   14   49 o   18.275   6.0000  -3.8343   5.2726  -3.0545   7.2919  -4.6888   7.6330   18.472   8.5065   18.078   8.4640 0.3940945 11.99997 
1 1 1   13   14   50 o   21.522   6.9550  -1.0767   6.7018   0.2422   9.5098  -2.3780   9.4461   22.188   10.034   20.855   9.6337 1.332840 13.91005 
1 1 1   13   14   51 f   34.604   7.9257   15.641   6.7055   23.320   9.6915   8.5896   9.2874   41.571   11.344   27.636   11.072 13.93496 15.85133 
1 1 1   13   14   52 o   21.110   6.8624  -3.2720   6.9114 -10.4276   10.248   2.6988   9.3608   18.660   9.0196   23.559   10.345 -4.899782 13.72481 
1 1 1   13   14   53 o   32.571   8.0254   14.129   7.2457   4.3695   10.531   22.902   9.9845   24.991   10.973   40.151   11.714 -15.16035 16.05071 
1 1 1   13   14   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   15    0 o   16.150   6.8030   3.3483   3.6922   1.7325   6.7472   4.0389   4.4112   15.820   10.053   16.481   9.1686 0.000000 0.000000 
1 1 1   13   15    1 o   40.614   3.3096   16.935   2.6860   17.560   3.7743   16.295   3.8233   41.400   4.5583   39.829   4.7996 1.570621 6.619279 
1 1 1   13   15    2 o   51.993   2.6532   27.478   2.7587   26.855   3.8760   28.118   3.9271   51.392   3.7711   52.595   3.7333 -1.203518 5.306489 
1 1 1   13   15    3 o   62.840   2.2402   39.937   2.8140   41.822   4.0257   38.136   3.9350   64.298   3.1305   61.382   3.2054 2.915771 4.480453 
1 1 1   13   15    4 o   90.077   1.7625   81.730   3.1749   83.451   4.5137   80.045   4.4667   91.019   2.4795   89.135   2.5056 1.883514 3.525045 
1 1 1   13   15    5 o   39.323   3.7862   16.640   2.7570   22.159   3.8936   11.090   3.9046   46.589   4.1786   32.056   6.3151 14.53324 7.572428 
1 1 1   13   15    6 o   22.097   5.2074   4.9968   2.7144   5.8732   3.8686   4.1469   3.8096   23.454   7.3949   20.740   7.3337 2.714190 10.41476 
1 1 1   13   15    7 o   47.352   2.9601   22.951   2.7962   24.473   3.9217   21.378   3.9880   48.994   4.0023   45.709   4.3623 3.284729 5.920148 
1 1 1   13   15    8 o   20.599   4.9946   3.6559   2.7710   6.9347   3.8240   0.0308   4.0209   25.179   7.2184   16.019   6.9048 9.159094 9.989129 
1 1 1   13   15    9 o   13.379   4.3698  -2.7857   2.7482  -2.8336   3.8833  -2.7376   3.8899   13.338   6.1671   13.420   6.1926 -0.8219624E-01 8.739680 
1 1 1   13   15   10 o   12.609   4.2102  -4.0655   2.7771  -4.5285   3.9067  -3.5927   3.9484   12.275   5.8408   12.944   6.0653 -0.6694050 8.420348 
1 1 1   13   15   11 o   20.975   4.9122   3.6584   2.7834   7.8627   3.9122  -0.6511   3.9608   26.695   7.1729   15.254   6.7133 11.44149 9.824417 
1 1 1   13   15   12 o   43.938   3.2685   19.950   2.8497   22.613   4.0138   17.244   4.0466   46.998   4.2702   40.878   4.9496 6.120060 6.537044 
1 1 1   13   15   13 f   29.177   5.0496   9.3765   2.9232   8.5460   4.0097   10.319   4.2707   27.790   7.1690   30.564   7.1134 -2.773941 10.09927 
1 1 1   13   15   14 f   91.830   1.8186   85.018   3.3392   87.449   4.7836   82.707   4.6634   93.111   2.5688   90.549   2.5751 2.561462 3.637253 
1 1 1   13   15   15 o   72.418   2.1545   52.964   3.1158   49.156   4.3040   57.157   4.5165   69.677   3.0885   75.159   3.0046 -5.481766 4.308926 
1 1 1   13   15   16 o   34.716   4.3689   12.924   2.9439   14.052   4.0576   11.670   4.2777   36.765   5.5183   32.667   6.7748 4.097870 8.737806 
1 1 1   13   15   17 o   31.462   4.8802   10.880   2.9859   11.252   4.1567   10.483   4.2920   32.094   6.6950   30.829   7.1024 1.264687 9.760483 
1 1 1   13   15   18 o   88.981   1.9062   79.815   3.3893   77.356   4.6749   82.539   4.9211   87.546   2.6700   90.415   2.7214 -2.869141 3.812412 
1 1 1   13   15   19 o   52.230   3.0130   27.911   3.1456   28.769   4.5426   27.121   4.3602   52.992   4.2861   51.467   4.2359 1.525272 6.026064 
1 1 1   13   15   20 o   92.192   1.9807   85.931   3.6505   82.967   5.1593   88.901   5.1658   90.584   2.8478   93.801   2.7536 -3.217117 3.961359 
1 1 1   13   15   21 o   87.691   2.0461   77.769   3.5868   79.130   5.1686   76.505   4.9816   88.420   2.9227   86.962   2.8642 1.458069 4.092201 
1 1 1   13   15   22 o   33.112   5.1183   12.212   3.3046   14.457   4.7170   10.047   4.6311   36.352   6.7410   29.872   7.7038 6.479534 10.23668 
1 1 1   13   15   23 o   37.293   4.5695   15.009   3.3203   13.770   4.7473   16.194   4.6456   35.353   6.9622   39.234   5.9204 -3.880871 9.139082 
1 1 1   13   15   24 o   25.307   5.5353   6.7586   3.3146   10.424   4.7076   3.1550   4.6677   30.399   7.7246   20.215   7.9301 10.18412 11.07051 
1 1 1   13   15   25 o   41.655   4.1304   18.247   3.4307   16.747   4.8629   19.734   4.8407   39.858   6.1003   43.453   5.5701 -3.594421 8.260731 
1 1 1   13   15   26 o   46.490   3.7274   22.430   3.4621   23.921   4.9871   21.044   4.8098   48.004   5.1945   44.975   5.3472 3.028893 7.454860 
1 1 1   13   15   27 o   56.164   3.2122   32.429   3.6060   32.855   5.2043   32.035   5.0011   56.497   4.6058   55.831   4.4788 0.6660576 6.424409 
1 1 1   13   15   28 o   53.270   3.3877   29.303   3.6056   28.839   5.1900   29.736   5.0127   52.820   4.9130   53.721   4.6656 -0.9010201 6.775303 
1 1 1   13   15   29 o   32.442   5.4403   11.970   3.5233   9.0132   5.0740   14.724   4.8961   28.262   8.3827   36.622   6.9366 -8.360212 10.88058 
1 1 1   13   15   30 o   50.608   3.6275   26.790   3.6359   22.773   5.1624   30.743   5.1216   46.663   5.5316   54.553   4.6942 -7.889610 7.254930 
1 1 1   13   15   31 o   59.698   3.1050   36.689   3.7071   36.632   5.2656   36.745   5.2199   59.643   4.4142   59.753   4.3678 -0.1101418 6.209947 
1 1 1   13   15   32 o   38.528   4.8339   16.084   3.6335   18.096   5.2785   14.272   5.0091   41.241   6.3995   35.814   7.2466 5.427803 9.667809 
1 1 1   13   15   33 o   31.213   5.7318   11.161   3.6043   11.460   5.2618   10.896   4.9473   31.554   8.2465   30.871   7.9629 0.6827526 11.46357 
1 1 1   13   15   34 o   34.245   5.2245   12.988   3.5904   18.290   5.2724   8.4027   4.9030   41.355   6.3745   27.135   8.2794 14.22015 10.44906 
1 1 1   13   15   35 o   57.502   3.2503   34.402   3.7158   30.818   5.3238   37.806   5.1887   54.438   4.8898   60.566   4.2835 -6.127834 6.500670 
1 1 1   13   15   36 o   45.726   4.0146   21.890   3.6619   24.195   5.3540   19.863   5.0195   48.019   5.5749   43.433   5.7785 4.586441 8.029301 
1 1 1   13   15   37 o   77.484   2.4985   61.215   3.8670   61.717   5.6213   60.764   5.3279   77.750   3.6150   77.218   3.4499 0.5320587 4.996995 
1 1 1   13   15   38 o   49.485   3.8255   25.512   3.7264   32.176   5.5166   19.920   5.0538   55.572   4.9635   43.398   5.8226 12.17407 7.651089 
1 1 1   13   15   39 o   48.319   3.7977   24.415   3.6615   26.193   5.4069   22.909   4.9761   49.917   5.4158   46.721   5.3253 3.195808 7.595375 
1 1 1   13   15   40 o   21.320   5.8265   3.5062   3.6086   6.1314   5.3725   1.3481   4.8711   24.199   8.6936   18.441   7.7596 5.757801 11.65290 
1 1 1   13   15   41 o   32.884   5.2343   11.861   3.5507   18.139   5.3004   6.7508   4.7824   41.080   6.4513   24.689   8.2445 16.39087 10.46859 
1 1 1   13   15   42 o   31.469   5.6270   11.409   3.6299   15.024   5.2239   8.0351   5.0476   36.440   7.4253   26.498   8.4567 9.941643 11.25397 
1 1 1   13   15   43 o   21.359   5.8903   3.8454   3.6521   4.8568   5.1975   2.8588   5.1329   22.492   8.4798   20.226   8.1778 2.266436 11.78069 
1 1 1   13   15   44 o   29.380   6.6789   10.338   4.4361   10.266   5.9589   10.427   6.6440   29.312   9.1651   29.448   9.7175 -0.1351242 13.35773 
1 1 1   13   15   45 o   20.687   6.3442  -0.5831   5.2798   6.4303   7.4421  -7.6902   7.4918   24.964   9.9440   16.411   7.8812 8.552408 12.68842 
1 1 1   13   15   46 o   36.401   6.8299   17.098   5.4388   9.7354   7.7664   24.184   7.6190   28.124   10.413   44.678   8.8410 -16.55462 13.65978 
1 1 1   13   15   47 o   59.593   4.6363   38.860   5.5134   42.209   8.1115   35.984   7.5166   61.979   6.5437   57.207   6.5697 4.772682 9.272614 
1 1 1   13   15   48 f   29.799   6.9219   10.946   5.5163   2.3773   8.2855   17.768   7.3931   22.381   9.7806   37.217   9.7975 -14.83603 13.84383 
1 1 1   13   15   49 o   30.545   8.2363   12.680   6.9111   12.589   8.8779   12.819   11.010   30.518   11.155   30.572   12.121 -0.5407143E-01 16.47261 
1 1 1   13   15   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   13   16    0 o   18.606   6.7790   5.4637   3.6252   0.4655   6.7941   7.4532   4.2863   14.809   9.6747   22.402   9.4984 0.000000 0.000000 
1 1 1   13   16    1 o   26.752   4.7882   7.9172   2.5657   7.7466   3.6614   8.0817   3.5962   26.451   6.8634   27.052   6.6783 -0.6014233 9.576347 
1 1 1   13   16    2 o   54.893   2.4327   30.650   2.6707   30.760   3.7882   30.542   3.7659   54.989   3.4445   54.796   3.4363 0.1929398 4.865470 
1 1 1   13   16    3 o   74.848   1.9243   56.629   2.8805   56.169   4.0764   57.087   4.0710   74.541   2.7343   75.155   2.7084 -0.6145172 3.848595 
1 1 1   13   16    4 o   99.226   1.6679   99.273   3.3090   98.723   4.7333   99.798   4.6277   98.946   2.3918   99.506   2.3253 -0.5594788 3.335882 
1 1 1   13   16    5 o   75.667   1.9368   57.893   2.9306   57.063   4.1534   58.716   4.1357   75.119   2.7646   76.215   2.7132 -1.095924 3.873535 
1 1 1   13   16    6 o   60.318   2.3292   37.013   2.8014   40.500   3.9791   33.587   3.9447   63.179   3.1491   57.456   3.4328 5.722679 4.658422 
1 1 1   13   16    7 f   39.318   3.5111   16.034   2.7589   15.405   3.9140   16.654   3.8895   38.519   5.0806   40.117   4.8476 -1.597980 7.022243 
1 1 1   13   16    8 o   58.981   2.4450   35.547   2.8717   38.454   4.0073   32.477   4.1171   61.528   3.2565   56.433   3.6478 5.094833 4.889901 
1 1 1   13   16    9 o   47.729   2.9427   23.332   2.7934   20.161   3.8644   26.802   4.0424   44.278   4.3638   51.180   3.9492 -6.901878 5.885491 
1 1 1   13   16   10 o   61.671   2.3473   38.628   2.8929   36.501   4.0373   40.872   4.1472   59.913   3.3693   63.429   3.2691 -3.516369 4.694623 
1 1 1   13   16   11 o   97.247   1.7831   95.367   3.4663   92.400   4.8121   98.567   4.9973   95.679   2.5147   98.815   2.5286 -3.136070 3.566168 
1 1 1   13   16   12 o   56.498   2.5616   32.557   2.8920   33.325   4.0394   31.750   4.1422   57.209   3.5304   55.788   3.7125 1.420830 5.123143 
1 1 1   13   16   13 o  114.829   1.6797  132.906   3.8572  130.275   5.4172  135.612   5.4934  113.674   2.3828  115.985   2.3681 -2.310577 3.359415 
1 1 1   13   16   14 o   42.419   3.6182   18.698   3.0198   18.881   3.9480   18.441   4.6878   42.811   4.6109   42.026   5.5772 0.7849426 7.236447 
1 1 1   13   16   15 o   84.123   1.9449   71.498   3.2710   70.965   4.5583   72.064   4.6966   83.809   2.7194   84.436   2.7812 -0.6264572 3.889766 
1 1 1   13   16   16 o   63.269   2.4419   40.646   3.0811   40.135   4.1904   41.247   4.5459   62.872   3.3325   63.665   3.5701 -0.7933693 4.883770 
1 1 1   13   16   17 o   52.074   2.9201   27.718   3.0320   27.275   4.1171   28.243   4.4820   51.661   3.9847   52.486   4.2697 -0.8247185 5.840200 
1 1 1   13   16   18 o   52.433   2.9567   27.991   3.0858   26.471   4.1276   29.917   4.6461   50.866   4.0573   54.000   4.3020 -3.133854 5.913482 
1 1 1   13   16   19 o   42.240   3.6422   18.471   3.0685   17.863   4.1623   19.195   4.5414   41.521   5.0123   42.958   5.2858 -1.437305 7.284465 
1 1 1   13   16   20 o   20.139   5.5006   3.3093   3.1358   3.4447   4.2412   3.1460   4.6574   20.080   7.6337   20.198   7.9218 -0.1176682 11.00125 
1 1 1   13   16   21 f   45.619   3.6827   22.281   3.2499   26.846   4.4327   16.975   4.7791   51.094   4.3378   40.143   5.9525 10.95066 7.365334 
1 1 1   13   16   22 o   21.633   5.6738   4.3849   3.2837   5.0885   4.4012   3.5015   4.9316   22.379   7.8856   20.886   8.1598 1.493446 11.34751 
1 1 1   13   16   23 o   44.413   3.7320   20.274   3.2826   16.820   4.3819   24.692   4.9556   40.098   5.4640   48.727   5.0850 -8.629349 7.464096 
1 1 1   13   16   24 o   27.379   5.5042   8.6009   3.2761   10.858   4.3980   5.7866   4.9105   31.148   7.1987   23.611   8.3284 7.537167 11.00836 
1 1 1   13   16   25 o   15.570   4.9874  -2.3885   3.3643  -4.2440   4.4930  -0.0203   5.0759   13.554   6.3761   17.587   7.6708 -4.033569 9.974746 
1 1 1   13   16   26 o   17.883   5.3372   0.6567   3.4028   3.0466   4.6280  -2.1555   5.0203   19.914   7.8702   15.853   7.2112 4.061255 10.67434 
1 1 1   13   16   27 o   33.535   5.5326   12.839   3.6480   12.043   5.1563   13.636   5.1618   32.393   7.9966   34.677   7.6481 -2.283779 11.06520 
1 1 1   13   16   28 o   82.112   2.3700   68.578   3.8897   71.696   5.6072   65.685   5.4003   83.914   3.3411   80.310   3.3622 3.604073 4.739907 
1 1 1   13   16   29 o   37.071   4.9513   15.594   3.7002   27.774   5.4014   4.8243   5.0793   51.597   5.2342   22.545   8.4062 29.05229 9.902555 
1 1 1   13   16   30 o   23.733   6.0744   5.7123   3.7153   5.6428   5.2871   5.7802   5.2219   23.671   8.6123   23.795   8.5687 -0.1238842 12.14886 
1 1 1   13   16   31 o   23.177   5.7501   4.4010   3.7482   9.8095   5.3499  -0.8136   5.2531   29.135   8.5986   17.219   7.6365 11.91565 11.50012 
1 1 1   13   16   32 o   64.980   2.9428   43.458   3.8227   44.998   5.5026   42.021   5.3145   66.091   4.1629   63.868   4.1605 2.222767 5.885548 
1 1 1   13   16   33 o   33.181   5.7053   12.691   3.7795   15.034   5.3889   10.423   5.3021   36.415   7.6431   29.947   8.4726 6.468231 11.41056 
1 1 1   13   16   34 o   43.840   4.2864   20.486   3.7484   22.077   5.2980   18.892   5.3042   45.657   5.8019   42.022   6.3112 3.635555 8.572891 
1 1 1   13   16   35 f   29.731   5.5483   9.9629   3.6946   15.973   5.2927   4.2509   5.1598   37.711   7.2770   21.750   8.3774 15.96107 11.09667 
1 1 1   13   16   36 o   45.314   4.3541   22.777   3.6606   15.686   5.2285   29.595   5.1267   37.350   7.2583   53.278   4.8113 -15.92775 8.708132 
1 1 1   13   16   37 o   18.868   5.4741   0.5820   3.5906   5.3049   5.2150  -3.6746   4.9510   23.036   8.5320   14.700   6.8605 8.336572 10.94812 
1 1 1   13   16   38 o   29.823   6.1114   10.451   4.1048   14.631   5.7124   5.9890   5.9023   35.450   8.2116   24.195   9.0537 11.25516 12.22289 
1 1 1   13   16   39 o   25.133   6.7215   6.8765   4.6434   6.0318   6.7719   7.6261   6.3792   24.395   9.5555   25.870   9.4554 -1.474653 13.44294 
1 1 1   13   16   40 o   16.567   5.4996  -4.7455   4.6934  -7.3682   6.7287  -2.2603   6.5499   15.446   7.4303   17.687   8.1101 -2.240361 10.99920 
1 1 1   13   16   41 o   26.578   7.1597   8.1331   5.3980   10.123   6.7594   4.6297   8.9685   28.603   9.8016   24.553   10.439 4.050125 14.31931 
1 1 1   13   16   42 o   22.179   6.7364   2.4388   5.5222   5.1910   6.9739  -2.1874   9.0419   23.657   9.5458   20.701   9.5076 2.955652 13.47282 
1 1 1   13   16   43 o   15.511   5.3481  -8.4088   4.8890  -6.8307   5.7741 -12.4051   9.1887   14.216   6.8493   16.805   8.2154 -2.589303 10.69612 
1 1 1   13   16   44 o   26.733   6.6945   9.0648   4.9862   12.339   5.8183   0.0096   9.6758   31.408   8.8719   22.057   10.028 9.351057 13.38895 
1 1 1   13   16   45 o   33.397   12.164   16.122   10.550   16.122   10.550  ?   ?    33.397   12.164  ?   ?       ?      ? 
1 1 1   13   17    0 f   20.299   7.0643   3.0877   3.7795   13.099   6.9325  -1.1466   4.5084   29.538   12.014   11.060   7.4348 0.000000 0.000000 
1 1 1   13   17    1 o   20.734   4.8985   3.7059   2.6773   0.1729   3.7124   7.5346   3.8646   15.469   6.6507   25.999   7.1938 -10.52953 9.797060 
1 1 1   13   17    2 o   65.574   2.1692   43.632   2.8432   44.040   3.9665   43.201   4.0777   65.907   3.0092   65.241   3.1251 0.6657028 4.338362 
1 1 1   13   17    3 o   31.062   4.4179   10.511   2.6880   12.192   3.7418   8.7190   3.8640   34.139   5.4804   27.985   6.9310 6.153425 8.835870 
1 1 1   13   17    4 o   60.717   2.3235   37.411   2.8181   36.155   3.8725   38.824   4.1090   59.648   3.2461   61.785   3.3252 -2.137764 4.646953 
1 1 1   13   17    5 f   32.975   4.1914   11.644   2.6996   12.083   3.7431   11.168   3.8970   33.974   5.5088   31.975   6.3186 1.998384 8.382858 
1 1 1   13   17    6 o   36.578   3.7636   13.915   2.7480   13.070   3.7500   14.895   4.0386   35.391   5.2979   37.766   5.3470 -2.374401 7.527144 
1 1 1   13   17    7 o   35.163   3.9134   12.922   2.7485   12.133   3.7823   13.804   4.0007   34.023   5.5585   36.303   5.5101 -2.280895 7.826772 
1 1 1   13   17    8 o   34.058   4.6940   13.021   3.0081   14.248   3.8187   11.016   4.8832   36.979   5.1634   31.138   7.8405 5.841009 9.388011 
1 1 1   13   17    9 o   37.540   3.7337   14.903   2.7623   16.405   3.7439   13.108   4.0921   39.808   4.7025   35.272   5.8009 4.536434 7.467468 
1 1 1   13   17   10 o   32.901   4.2384   11.453   2.7083   9.2881   3.6209   14.203   4.0805   29.019   6.4102   36.783   5.5467 -7.764000 8.476843 
1 1 1   13   17   11 o   33.748   4.2436   12.278   2.7816   12.746   3.7739   11.721   4.1159   34.872   5.4111   32.624   6.5386 2.247547 8.487219 
1 1 1   13   17   12 o   55.139   2.6363   31.098   2.9011   30.925   3.9706   31.297   4.2490   55.013   3.6088   55.264   3.8442 -0.2507973 5.272700 
1 1 1   13   17   13 o   51.352   2.8127   27.170   2.8717   28.052   3.8969   26.122   4.2480   52.351   3.7219   50.353   4.2182 1.997940 5.625459 
1 1 1   13   17   14 o   78.766   1.9996   62.659   3.1423   59.738   4.2657   66.125   4.6464   76.785   2.7777   80.747   2.8771 -3.962006 3.999157 
1 1 1   13   17   15 o   20.644   5.2580   4.1666   2.7720   3.9578   3.7533   4.4172   4.1116   20.161   7.2641   21.127   7.6039 -0.9666843 10.51600 
1 1 1   13   17   16 o   23.699   5.3088   6.0992   2.7943   5.5565   3.6837   6.8347   4.2884   22.611   7.2251   24.786   7.7801 -2.175032 10.61754 
1 1 1   13   17   17 o   41.884   3.5263   18.821   2.8519   22.252   3.8393   14.599   4.2597   46.534   4.1253   37.233   5.7203 9.300747 7.052627 
1 1 1   13   17   18 o   25.959   5.1749   7.6224   2.8505   8.9916   3.8442   5.9501   4.2484   28.421   6.8363   23.496   7.7706 4.925045 10.34975 
1 1 1   13   17   19 o   27.291   4.9871   8.5004   2.8778   11.437   3.9236   5.0818   4.2336   32.359   6.2870   22.222   7.7434 10.13704 9.974243 
1 1 1   13   17   20 o   42.812   3.6796   19.676   3.0379   24.378   4.1872   14.449   4.4143   48.656   4.3028   36.969   5.9703 11.68738 7.359271 
1 1 1   13   17   21 o   44.569   3.4712   20.660   3.0925   20.731   4.3094   20.585   4.4405   44.678   4.8228   44.460   4.9938 0.2175636 6.942489 
1 1 1   13   17   22 o   36.062   4.5456   14.074   3.1871   11.727   4.3810   16.713   4.6451   32.389   6.9631   39.734   5.8452 -7.345093 9.091228 
1 1 1   13   17   23 o   46.959   3.3776   22.953   3.1617   23.265   4.3198   22.592   4.6399   47.384   4.5583   46.534   4.9854 0.8498688 6.755209 
1 1 1   13   17   24 o   26.482   5.6006   7.9710   3.1893   8.0403   4.3246   7.8884   4.7223   26.611   7.6919   26.353   8.1427 0.2581692 11.20125 
1 1 1   13   17   25 o   20.097   5.6247   2.9806   3.3654   1.9673   4.5698   4.1816   4.9748   18.639   7.6518   21.556   8.2463 -2.916847 11.24946 
1 1 1   13   17   26 o   33.596   5.2496   12.775   3.4292   12.692   4.6839   12.871   5.0343   33.584   7.1826   33.608   7.6579 -0.2365112E-01 10.49920 
1 1 1   13   17   27 f   24.398   5.8170   6.2529   3.4720   3.8154   4.7590   9.0266   5.0767   20.864   8.0435   27.931   8.4054 -7.067680 11.63395 
1 1 1   13   17   28 o   18.121   5.4549   0.8100   3.4832  -0.4930   4.7586   2.3139   5.1124   16.598   7.3265   19.643   8.0836 -3.044899 10.90976 
1 1 1   13   17   29 o   18.509   5.6946   0.4403   3.8487   0.7441   4.8762  -0.0618   6.2680   17.845   7.6453   19.173   8.4418 -1.328979 11.38919 
1 1 1   13   17   30 o   22.409   6.4406   3.7260   4.1644   3.5383   4.9043   4.2112   7.8844   20.692   8.1257   24.127   9.9949 -3.434727 12.88115 
1 1 1   13   17   31 o   31.260   7.2012   11.495   4.7238   11.074   5.4318   12.799   9.5690   30.586   8.5505   31.934   11.590 -1.347218 14.40236 
1 1 1   13   17   32 f   27.382   7.1288   7.2736   4.6581   4.9544   5.4094   13.926   9.1620   22.381   8.5882   32.383   11.381 -10.00146 14.25768 
1 1 1   13   17   33 o   36.356   6.8025   17.001   4.7893   17.383   5.6766   16.055   8.9218   38.547   7.6348   34.166   11.261 4.380627 13.60497 
1 1 1   13   17   34 o   16.689   5.5644  -4.3297   4.6441  -1.5404   5.4183 -12.0514   9.0152   16.587   7.5309   16.791   8.1937 -0.2039566 11.12890 
1 1 1   13   17   35 o   26.979   7.1911   7.7600   4.7771   6.7776   5.5249   10.670   9.5090   24.550   8.8164   29.408   11.363 -4.858740 14.38228 
1 1 1   13   17   36 o   37.875   6.9491   16.793   4.7902   15.046   5.5347   22.007   9.5624   35.626   7.9690   40.124   11.387 -4.498146 13.89818 
1 1 1   13   17   37 o   24.611   7.0269   4.3576   4.7942   1.7235   5.5528   12.071   9.5023   19.147   8.1793   30.076   11.428 -10.92992 14.05385 
1 1 1   13   17   38 f   44.124   6.3737   21.955   4.9697   19.570   5.7739   28.774   9.7626   41.700   6.9231   46.547   10.704 -4.846886 12.74746 
1 1 1   13   17   39 o   38.634   12.241   21.867   10.590   21.867   10.590  ?   ?    38.634   12.241  ?   ?       ?      ? 
1 1 1   13   18    0 o   25.422   10.224   8.6695   8.4154   19.278   13.199   1.4033   10.924   32.390   16.455   18.455   12.141 0.000000 0.000000 
1 1 1   13   18    1 o   26.421   7.2922   5.9730   5.9074   0.6259   8.4729   11.031   8.2405   22.292   9.8148   30.550   10.788 -8.258652 14.58435 
1 1 1   13   18    2 o   24.173   7.0172   2.6988   5.8499  -3.6853   8.2638   9.1113   8.2822   19.638   9.0481   28.708   10.728 -9.070093 14.03433 
1 1 1   13   18    3 o   18.139   5.5362   0.8674   3.4883   2.8996   3.8435  -8.6279   8.3081   18.756   7.2290   17.522   8.3868 1.233707 11.07233 
1 1 1   13   18    4 o   21.373   6.7134  -0.8527   5.8571   2.6273   8.2764  -4.3442   8.2901   23.397   9.9901   19.349   8.9710 4.048252 13.42690 
1 1 1   13   18    5 o   25.817   7.3895   5.7073   5.9208   4.9855   8.2032   6.4922   8.5543   25.089   10.268   26.545   10.630 -1.455795 14.77893 
1 1 1   13   18    6 o   30.092   7.5390   10.313   5.9138   14.397   8.2312   5.9548   8.5020   34.112   10.790   26.071   10.532 8.040806 15.07797 
1 1 1   13   18    7 o   43.184   6.9963   22.530   5.9240   24.851   8.2967   20.115   8.4612   45.909   9.3604   40.458   10.401 5.450817 13.99261 
1 1 1   13   18    8 o   25.794   7.3740   5.7347   5.8928   6.4393   8.2306   4.9938   8.4407   26.302   10.464   25.286   10.393 1.016085 14.74792 
1 1 1   13   18    9 o   53.868   4.8161   31.370   4.9001   31.423   6.0410   31.267   8.3781   54.621   5.5299   53.115   7.8867 1.505840 9.632274 
1 1 1   13   18   10 o   61.743   4.2294   40.224   5.0228   39.488   6.2826   41.528   8.3616   61.455   5.1116   62.032   6.7397 -0.5774384 8.458848 
1 1 1   13   18   11 o   46.249   6.2215   24.957   5.5739   29.858   7.7585   19.730   8.0131   52.172   7.4356   40.327   9.9771 11.84499 12.44309 
1 1 1   13   18   12 o   62.667   4.0726   40.606   5.0065   36.877   6.3782   46.593   8.0804   59.225   5.3847   66.108   6.1115 -6.883141 8.145265 
1 1 1   13   18   13 o  102.339   2.7570  114.329   5.1456  127.858   6.3654   88.816   8.7410  112.269   2.8349   92.408   4.7296 19.86064 5.514096 
1 1 1   13   18   14 o   40.886   5.9380   20.370   4.3488   22.229   5.1972   16.028   7.9420   45.829   5.6702   35.943   10.435 9.885395 11.87591 
1 1 1   13   18   15 o   31.627   6.4975   12.384   4.2546   13.526   4.9935   9.3590   8.1275   34.512   7.4464   28.742   10.650 5.769928 12.99509 
1 1 1   13   18   16 o   28.607   6.4420   9.9339   4.1306   11.251   4.8424   6.4160   7.9143   31.273   7.7675   25.940   10.279 5.332222 12.88399 
1 1 1   13   18   17 o   26.888   6.6236   8.0994   4.1320   8.3996   4.8291   7.2791   7.9833   27.030   8.2107   26.746   10.396 0.2848835 13.24712 
1 1 1   13   18   18 o   22.288   6.3900   2.1430   4.0730  -0.1378   4.7677   8.3042   7.8358   16.918   7.4060   27.658   10.415 -10.73964 12.78006 
1 1 1   13   18   19 o   23.830   6.5489   4.0913   4.0144   2.3529   4.6468   9.2054   7.9700   19.095   7.7569   28.564   10.554 -9.469358 13.09785 
1 1 1   13   18   20 o   30.438   6.3606   11.328   4.0268   12.264   4.7290   8.8605   7.6797   32.831   7.3817   28.046   10.360 4.785034 12.72115 
1 1 1   13   18   21 o   22.266   6.6890   3.1140   4.7296   4.0889   5.3665  -0.2775   10.009   21.608   8.4953   22.924   10.334 -1.316565 13.37795 
1 1 1   13   18   22 o   18.604   6.0889  -2.4736   4.6293  -2.9796   5.3591  -0.9863   9.1887   15.656   7.2412   21.552   9.7910 -5.896026 12.17776 
1 1 1   13   18   23 o   20.393   6.4165   0.7664   4.6979   0.6204   5.4418   1.1938   9.3088   18.194   7.9387   22.593   10.083 -4.399370 12.83296 
1 1 1   13   18   24 o   26.193   6.9399   8.0673   4.7148   8.8166   5.4626   5.8789   9.3355   26.951   8.8113   25.435   10.724 1.516682 13.87972 
1 1 1   13   18   25 o   38.529   6.5532   15.065   4.8799   8.7459   5.7674   30.989   9.1553   26.927   9.0538   50.132   9.4766 -23.20527 13.10640 
1 1 1   13   18   26 o   21.708   6.6270  -2.3574   4.8954  -6.9495   5.7016   10.523   9.5490   14.129   6.8072   29.286   11.372 -15.15688 13.25396 
1 1 1   13   18   27 o   27.266   7.1981   7.1078   4.9177   4.2361   5.8149   14.320   9.2154   21.904   8.7670   32.627   11.419 -10.72251 14.39630 
1 1 1   13   18   28 o   19.523   6.2473  -0.4001   4.9338   0.7390   5.8432  -3.2290   9.2087   18.785   8.2114   20.261   9.4175 -1.476149 12.49462 
1 1 1   13   18   29 o   16.167   5.5835  -8.7767   5.0827  -9.2110   6.0006  -7.6739   9.5624   13.600   6.6464   18.733   8.9738 -5.132811 11.16706 
1 1 1   13   18   30 o   18.604   6.1294  -3.0638   5.0105  -4.0297   5.9366  -0.6720   9.3422   15.769   7.3978   21.439   9.7750 -5.669941 12.25880 
1 1 1   13   18   31 o   26.062   9.4369   8.1512   6.3413   8.1512   6.3413  ?   ?    26.062   9.4369  ?   ?       ?      ? 
1 1 1   13   18   32 o   21.488   10.185  -5.7661   11.778  -5.7661   11.778  ?   ?    21.488   10.185  ?   ?       ?      ? 
1 1 1   13   19    0 o   18.269   12.211   1.1284   11.818   1.1284   11.818   1.1284   11.818   18.269   12.211   18.269   12.211 0.000000 0.000000 
1 1 1   13   19    1 o   37.845   9.0273   21.382   8.1519   24.463   11.744   18.517   11.324   40.339   12.902   35.350   12.629 4.988472 18.05454 
1 1 1   13   19    2 o   41.951   8.9375   25.688   8.0935   28.967   12.078   23.015   10.904   44.203   12.880   39.699   12.395 4.503315 17.87500 
1 1 1   13   19    3 o   35.237   8.8711   18.325   8.0575   14.120   11.758   22.047   11.064   31.810   12.553   38.664   12.538 -6.854404 17.74228 
1 1 1   13   19    4 o   25.675   7.8272   3.0943   7.6492   12.445   11.391  -4.5857   10.323   30.629   12.265   20.722   9.7272 9.906935 15.65439 
1 1 1   13   19    5 f   46.052   8.1367   28.975   8.0079   43.368   11.825   16.783   10.884   58.012   10.584   34.093   12.361 23.91912 16.27338 
1 1 1   13   19    6 o   47.020   8.2101   30.208   7.7024   33.912   11.070   26.732   10.723   50.371   11.272   43.669   11.940 6.702606 16.42015 
1 1 1   13   19    7 o   39.343   8.4921   21.837   7.6711   29.721   11.044   14.487   10.663   46.356   11.862   32.331   12.155 14.02541 16.98411 
1 1 1   13   19    8 o   36.428   8.1945   17.917   7.7094   29.107   10.824   6.3934   10.984   46.113   11.710   26.743   11.466 19.37062 16.38907 
1 1 1   13   19    9 o   28.634   8.1670   8.9207   7.4306   14.207   10.610   3.8323   10.410   32.269   12.126   24.999   10.943 7.270250 16.33405 
1 1 1   13   19   10 o   58.696   6.9616   42.376   8.0038   40.271   11.131   44.629   11.518   56.630   10.200   60.763   9.4775 -4.132919 13.92312 
1 1 1   13   19   11 o   30.025   8.3014   11.073   7.2832   8.3813   10.096   13.993   10.517   27.825   11.390   32.225   12.080 -4.400499 16.60275 
1 1 1   13   19   12 o   26.497   7.8808   5.8246   7.3872   10.743   10.023  -0.0254   10.930   29.552   11.613   23.441   10.657 6.110201 15.76156 
1 1 1   13   19   13 o   47.216   7.8094   29.267   7.2897   24.063   10.049   35.046   10.590   41.979   11.594   52.453   10.465 -10.47353 15.61879 
1 1 1   13   19   14 o   43.322   8.1136   25.017   7.2511   18.624   9.6491   33.311   10.990   36.571   11.694   50.072   11.250 -13.50180 16.22714 
1 1 1   13   19   15 o   78.682   4.9414   69.861   7.6937   77.140   10.623   61.832   11.157   83.773   6.3405   73.590   7.5806 10.18333 9.882747 
1 1 1   13   19   16 o  100.014   4.1011  108.164   8.1676  104.232   10.977  113.040   12.225   98.272   5.5850  101.756   6.0070 -3.483635 8.202229 
1 1 1   13   19   17 o   72.558   5.5609   61.957   7.6483   82.478   10.877   41.886   10.757   86.486   6.2883   58.630   9.1735 27.85564 11.12181 
1 1 1   13   19   18 o   58.807   6.7444   42.517   7.5740   32.270   10.263   54.772   11.224   49.405   10.689   68.208   8.2277 -18.80350 13.48886 
1 1 1   13   19   19 o   20.578   6.8495  -4.7201   7.2828  -2.1307   10.250  -7.3603   10.350   21.551   9.9856   19.605   9.3781 1.946110 13.69894 
1 1 1   13   19   20 f   26.835   8.0784   6.9830   7.7654   10.370   10.663   3.1590   11.331   28.838   11.738   24.833   11.102 4.005051 16.15685 
1 1 1   13   19   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0    0 o   51.151   6.5885   27.998   5.7760   27.346   7.1134   29.261   9.8960   51.610   6.9881   50.692   11.171 0.000000 0.000000 
1 1 1   14    0    1 o  149.463   2.2411  222.155   6.5705  215.062   8.4575  232.952   10.435  146.503   2.8890  152.422   3.4269 0.000000 0.000000 
1 1 1   14    0    2 o  205.838   2.5361  423.988   10.388  417.965   14.009  431.348   15.484  204.234   3.4319  207.443   3.7349 0.000000 0.000000 
1 1 1   14    0    3 o  127.344   3.2123  163.127   8.0214  163.154   10.437  163.087   12.539  127.426   4.1045  127.262   4.9424 0.000000 0.000000 
1 1 1   14    0    4 o  192.170   2.4390  370.617   9.3541  385.072   13.066  355.419   13.397  196.037   3.3347  188.303   3.5603 0.000000 0.000000 
1 1 1   14    0    5 o  105.664   3.4771  114.032   6.9993  117.711   8.8016  107.702   11.544  108.173   4.0810  103.155   5.6308 0.000000 0.000000 
1 1 1   14    0    6 o  106.852   2.4386  115.444   4.9899  117.511   6.2673  111.865   8.2470  108.239   2.8997  105.464   3.9217 0.000000 0.000000 
1 1 1   14    0    7 o   70.031   3.7999   50.044   5.2559   52.676   7.4937   47.495   7.3736   71.903   5.2675   68.159   5.4781 0.000000 0.000000 
1 1 1   14    0    8 o  216.324   2.6202  468.730   11.296  464.830   15.370  473.311   16.657  215.363   3.5706  217.284   3.8358 0.000000 0.000000 
1 1 1   14    0    9 o  105.029   2.4990  113.780   5.0227  123.053   6.4302   99.266   8.0443  110.764   2.9071   99.295   4.0655 0.000000 0.000000 
1 1 1   14    0   10 o   92.322   2.6552   86.205   4.6482   87.170   5.7698   84.419   7.8460   93.160   3.1042   91.483   4.3087 0.000000 0.000000 
1 1 1   14    0   11 o  101.765   2.4943  104.749   4.8404  106.426   6.0476  101.759   8.0740  102.987   2.9414  100.543   4.0292 0.000000 0.000000 
1 1 1   14    0   12 o  101.081   2.4863  101.505   4.7420   99.127   5.7976  106.311   8.2424   99.385   2.9223  102.777   4.0232 0.000000 0.000000 
1 1 1   14    0   13 f  272.271   3.1171  743.183   16.942  736.603   23.326  750.531   24.649  271.014   4.3058  273.529   4.5085 0.000000 0.000000 
1 1 1   14    0   14 o   87.545   3.1423   77.401   5.4715   77.140   7.6873   77.669   7.7894   87.398   4.4219   87.691   4.4659 0.000000 0.000000 
1 1 1   14    0   15 o  115.419   2.2872  132.694   5.0496  130.290   6.2702  137.131   8.5176  113.996   2.7538  116.843   3.6527 0.000000 0.000000 
1 1 1   14    0   16 o   76.178   2.9209   56.098   4.1142   52.107   4.9046   65.576   7.5578   71.893   3.4277   80.463   4.7305 0.000000 0.000000 
1 1 1   14    0   17 o   74.575   2.9982   55.599   4.0849   54.588   4.8797   57.967   7.4677   73.611   3.3291   75.539   4.9873 0.000000 0.000000 
1 1 1   14    0   18 o   41.875   6.3977   21.787   3.9368   23.794   4.6292   16.541   7.4829   47.971   4.9180   35.779   11.812 0.000000 0.000000 
1 1 1   14    0   19 o   35.408   6.9584   15.144   3.9170   15.140   4.6070   15.153   7.4411   37.185   6.8528   33.632   12.113 0.000000 0.000000 
1 1 1   14    0   20 f   83.583   2.8594   72.552   4.3209   75.752   5.2019   65.432   7.7600   86.832   3.0032   80.335   4.8668 0.000000 0.000000 
1 1 1   14    0   21 o   61.368   4.0604   36.998   4.7485   27.386   6.0611   52.274   7.6409   51.168   6.0660   71.569   5.3991 0.000000 0.000000 
1 1 1   14    0   22 o  235.361   2.7867  554.511   13.054  545.382   17.600  565.674   19.462  233.236   3.7752  237.485   4.1001 0.000000 0.000000 
1 1 1   14    0   23 o   70.878   4.4462   52.970   5.4819   54.625   6.4761   48.786   10.296   73.420   4.4441   68.337   7.7023 0.000000 0.000000 
1 1 1   14    0   24 o  205.102   2.5286  421.007   10.298  415.585   13.760  427.913   15.528  203.629   3.3807  206.575   3.7611 0.000000 0.000000 
1 1 1   14    0   25 o   70.724   3.1869   49.354   4.0198   47.641   4.7094   53.955   7.7160   68.713   3.4453   72.736   5.3623 0.000000 0.000000 
1 1 1   14    0   26 f   45.143   5.8786   24.988   3.8188   27.715   4.4985   17.956   7.2251   52.034   4.3826   38.253   10.910 0.000000 0.000000 
1 1 1   14    0   27 o   15.104   6.5534   2.0202   3.7640   3.6287   4.3784  -2.5346   7.3680   16.182   9.0810   14.025   9.4512 0.000000 0.000000 
1 1 1   14    0   28 o   91.706   2.5471   83.230   4.3216   80.958   5.1869   88.386   7.8148   89.787   2.8951   93.625   4.1915 0.000000 0.000000 
1 1 1   14    0   29 o   47.469   4.7740   23.208   3.7791   22.477   4.4086   25.233   7.3389   46.606   4.8222   48.332   8.2408 0.000000 0.000000 
1 1 1   14    0   30 o  123.207   2.2528  153.691   5.3416  157.690   6.7602  147.046   8.7152  125.424   2.6977  120.991   3.6087 0.000000 0.000000 
1 1 1   14    0   31 o  121.088   2.2661  148.654   5.2505  152.633   6.5974  141.781   8.6714  123.391   2.6762  118.784   3.6577 0.000000 0.000000 
1 1 1   14    0   32 o   54.327   4.0167   31.511   3.7589   33.034   4.4215   27.541   7.1384   57.007   3.9155   51.647   7.0146 0.000000 0.000000 
1 1 1   14    0   33 o   83.873   2.7369   73.417   4.1616   77.385   5.0331   64.841   7.3989   87.768   2.8741   79.979   4.6585 0.000000 0.000000 
1 1 1   14    0   34 o   45.482   4.7585   20.872   3.7094   19.431   4.3533   24.692   7.0870   43.077   5.1777   47.886   7.9853 0.000000 0.000000 
1 1 1   14    0   35 o  132.260   2.1973  175.566   5.6452  175.732   7.1929  175.299   9.1093  132.394   2.7190  132.127   3.4524 0.000000 0.000000 
1 1 1   14    0   36 o   63.418   3.3222   40.917   3.8292   40.732   4.5906   41.339   6.9426   63.434   3.6436   63.402   5.5563 0.000000 0.000000 
1 1 1   14    0   37 o   77.894   2.8967   63.934   4.1132   68.583   5.0319   54.572   7.1406   82.572   3.0561   73.215   4.9217 0.000000 0.000000 
1 1 1   14    0   38 o   18.735   7.2436   3.6383   3.6950   1.4177   4.4228   8.7695   6.7231   13.431   8.3672   24.039   11.827 0.000000 0.000000 
1 1 1   14    0   39 o   28.224   7.4283   10.034   3.6585   8.5821   4.3829   13.371   6.6438   25.084   9.3986   31.364   11.506 0.000000 0.000000 
1 1 1   14    0   40 o   15.457   6.2806   2.1861   3.6675   5.6099   4.4382  -5.1864   6.5127   19.280   9.5886   11.635   8.1142 0.000000 0.000000 
1 1 1   14    0   41 o   35.276   6.5018   15.099   3.7900   15.585   4.6713   14.165   6.4835   37.723   6.8185   32.829   11.073 0.000000 0.000000 
1 1 1   14    0   42 o   59.299   3.4170   34.110   3.8449   29.531   4.7114   43.240   6.6527   53.667   4.4486   64.931   5.1877 0.000000 0.000000 
1 1 1   14    0   43 o  129.064   2.1763  167.850   5.5449  171.318   7.3471  163.260   8.4518  130.665   2.8143  127.464   3.3204 0.000000 0.000000 
1 1 1   14    0   44 o   63.261   3.2467   39.863   3.9369   37.045   4.9140   44.913   6.5785   60.304   4.1132   66.219   5.0246 0.000000 0.000000 
1 1 1   14    0   45 o   80.827   3.6611   68.288   4.6851   69.435   5.2703   63.967   10.230   83.013   3.1846   78.640   6.5935 0.000000 0.000000 
1 1 1   14    0   46 o   64.585   3.2262   43.495   3.9362   45.957   4.9788   39.391   6.4281   67.338   3.7208   61.832   5.2716 0.000000 0.000000 
1 1 1   14    0   47 o   68.805   3.0666   48.806   4.0188   50.549   5.0858   45.909   6.5577   70.667   3.6185   66.943   4.9520 0.000000 0.000000 
1 1 1   14    0   48 o   9.9351   4.9361  -6.8175   3.8383  -0.6342   4.8015 -17.7631   6.3884   11.985   7.9459   7.8857   5.8587 0.000000 0.000000 
1 1 1   14    0   49 o   17.315   7.0446   4.1019   3.9167   5.2799   4.9160   2.0543   6.4811   18.626   9.8929   16.004   10.032 0.000000 0.000000 
1 1 1   14    0   50 o   56.882   3.8631   33.646   4.1631   33.622   5.2465   33.685   6.8406   57.162   4.6490   56.603   6.1711 0.000000 0.000000 
1 1 1   14    0   51 o   57.928   3.9768   36.389   4.2735   40.649   5.4792   29.773   6.8285   63.021   4.3902   52.836   6.6321 0.000000 0.000000 
1 1 1   14    0   52 o   20.633   7.5180   6.6929   4.0934   8.0810   5.1575   4.3300   6.7289   23.069   10.447   18.197   10.814 0.000000 0.000000 
1 1 1   14    0   53 o   67.098   3.4788   47.545   4.4458   52.066   5.7700   40.939   6.9747   71.493   4.0628   62.704   5.6481 0.000000 0.000000 
1 1 1   14    0   54 o   15.147   6.6480   1.4196   4.2631   4.5345   5.4780  -3.3636   6.7884   17.655   10.063   12.638   8.6898 0.000000 0.000000 
1 1 1   14    0   55 o   86.770   2.8978   77.197   4.8808   79.728   6.3120   73.434   7.6972   88.738   3.5691   84.802   4.5662 0.000000 0.000000 
1 1 1   14    0   56 o   32.910   6.4333   15.903   4.5278   22.979   5.8143   4.9998   7.2173   46.843   6.2694   18.978   11.236 0.000000 0.000000 
1 1 1   14    0   57 o   79.505   3.1061   64.507   4.7724   64.303   6.0826   64.834   7.6975   79.536   3.8429   79.473   4.8809 0.000000 0.000000 
1 1 1   14    0   58 o   13.760   6.4791  -1.6675   4.2828  -3.8129   5.2388   2.6556   7.4368   10.485   7.3022   17.035   10.705 0.000000 0.000000 
1 1 1   14    0   59 o   24.978   7.4500   6.8813   4.4049   1.3783   5.4326   17.443   7.5260   14.179   9.0149   35.778   11.863 0.000000 0.000000 
1 1 1   14    0   60 o   20.872   7.5457   7.0410   4.3417   9.1588   5.2888   2.6641   7.6033   24.638   10.563   17.106   10.779 0.000000 0.000000 
1 1 1   14    0   61 o   63.212   4.0513   44.772   4.4652   49.667   5.4366   34.627   7.8272   69.783   3.9213   56.642   7.0906 0.000000 0.000000 
1 1 1   14    0   62 o   23.801   7.2317   5.0863   4.1865  -0.3229   5.0429   17.081   7.5093   12.361   8.1755   35.241   11.931 0.000000 0.000000 
1 1 1   14    0   63 o   12.552   6.0978  -3.7925   4.1947  -6.3905   5.1253   1.4784   7.3003   9.1671   6.5820   15.937   10.267 0.000000 0.000000 
1 1 1   14    0   64 o   25.930   7.5063   10.846   4.3224   13.112   5.2397   6.0189   7.6469   31.936   9.4463   19.924   11.668 0.000000 0.000000 
1 1 1   14    0   65 o   29.581   7.4542   9.9559   4.5038   4.3416   5.4345   22.267   8.0476   17.167   9.9326   41.995   11.118 0.000000 0.000000 
1 1 1   14    0   66 f   90.408   4.0669   83.306   7.3216   83.306   7.3216   83.306   7.3216   90.408   4.0669   90.408   4.0669 0.000000 0.000000 
1 1 1   14    0   67 o   13.540   6.6904  -5.8727   6.2849  -2.4325   8.0192 -11.3504   10.119   14.189   9.6655   12.890   9.2534 0.000000 0.000000 
1 1 1   14    0   68 o   14.176   9.8497  -4.9687   9.2358  -4.9687   9.2358  -4.9687   9.2358   14.176   9.8497   14.176   9.8497 0.000000 0.000000 
1 1 1   14    0   69 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   70 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   71 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   73 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    0   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    1    0 o   81.599   3.8080   72.121   4.9039   75.510   5.5604   60.257   10.403   86.673   3.2174   76.526   6.9031 0.000000 0.000000 
1 1 1   14    1    1 o  124.697   1.5496  155.617   3.8642  152.981   5.4229  158.335   5.5077  123.625   2.1933  125.770   2.1896 -2.144966 3.099169 
1 1 1   14    1    2 o  117.635   1.7244  139.687   4.0063  146.966   5.3479  130.378   6.0481  121.169   2.2068  114.101   2.6503 7.068130 3.448799 
1 1 1   14    1    3 o   99.858   1.8753  100.125   3.6712  101.224   4.7573   98.505   5.7726  100.552   2.3656   99.164   2.9106 1.388977 3.750689 
1 1 1   14    1    4 o  122.051   1.6644  149.138   4.0481  149.092   5.9853  149.177   5.4957  122.027   2.4524  122.074   2.2510 -0.4679108E-01 3.328854 
1 1 1   14    1    5 o  225.274   1.8924  508.145   8.5245  503.233   11.923  513.283   12.193  224.163   2.6594  226.386   2.6929 -2.223129 3.784720 
1 1 1   14    1    6 o  109.370   2.1911  122.213   4.6835   94.396   6.7293  148.346   6.5224   97.034   3.4675  121.705   2.6796 -24.67080 4.382180 
1 1 1   14    1    7 o   62.838   2.3781   39.648   2.9825   42.384   4.2040   36.876   4.2320   65.030   3.2324   60.646   3.4891 4.383801 4.756226 
1 1 1   14    1    8 o   87.562   2.0217   77.610   3.4663   72.575   5.3903   81.160   4.5262   85.098   3.1671   90.027   2.5138 -4.929153 4.043485 
1 1 1   14    1    9 o   56.409   3.0131   32.416   3.3492   36.236   4.5569   27.927   4.9391   60.100   3.7910   52.718   4.6845 7.382275 6.026285 
1 1 1   14    1   10 o  135.913   1.5451  184.904   4.1990  184.123   5.8729  185.721   6.0058  135.620   2.1652  136.205   2.2047 -0.5843048 3.090116 
1 1 1   14    1   11 o   85.371   2.0482   74.007   3.4299   67.264   5.2545   79.014   4.5275   81.919   3.2071   88.824   2.5486 -6.905579 4.096461 
1 1 1   14    1   12 o  170.751   1.6186  291.903   5.5274  293.671   7.8339  290.150   7.8000  171.266   2.2871  170.236   2.2910 1.030121 3.237142 
1 1 1   14    1   13 o   85.028   2.3748   69.209   3.9397   88.772   6.5000   57.849   4.9531   94.090   3.4541   75.966   3.2601 18.12424 4.749677 
1 1 1   14    1   14 o  114.219   1.8737  128.768   4.2489  150.096   6.4692  112.589   5.6346  122.416   2.6423  106.022   2.6573 16.39327 3.747391 
1 1 1   14    1   15 o  140.171   1.5406  196.594   4.3180  191.793   6.0278  201.655   6.1885  138.414   2.1775  141.928   2.1802 -3.513916 3.081298 
1 1 1   14    1   16 o  108.066   1.5941  116.855   3.4444  114.400   4.7967  119.468   4.9489  106.896   2.2436  109.237   2.2652 -2.340736 3.188295 
1 1 1   14    1   17 o   33.982   4.2313   11.859   2.7962   10.174   3.9057   13.631   4.0050   31.171   6.4801   36.792   5.4427 -5.620432 8.462537 
1 1 1   14    1   18 o   88.862   1.7734   79.079   3.1515   80.433   4.4745   77.747   4.4393   89.618   2.4965   88.107   2.5193 1.510704 3.546702 
1 1 1   14    1   19 o  118.931   1.6521  142.266   3.9116  154.627   5.4581  129.213   5.6087  124.275   2.1960  113.587   2.4689 10.68862 3.304222 
1 1 1   14    1   20 o  223.916   1.8927  502.203   8.4753  496.944   11.882  507.650   12.092  222.725   2.6675  225.108   2.6859 -2.383759 3.785414 
1 1 1   14    1   21 o   94.155   1.7070   88.308   3.2002   77.362   4.3685  100.986   4.7013   87.888   2.4853  100.423   2.3408 -12.53546 3.414046 
1 1 1   14    1   22 o  170.044   1.6273  289.500   5.5340  292.128   7.8812  286.944   7.7725  170.805   2.3071  169.283   2.2957 1.521286 3.254656 
1 1 1   14    1   23 o   83.660   2.0278   70.529   3.3134   72.051   4.2754   68.240   5.2430   84.816   2.5204   82.504   3.1774 2.311783 4.055641 
1 1 1   14    1   24 o  150.943   1.5459  228.084   4.6660  226.818   6.5248  229.409   6.6752  150.516   2.1675  151.370   2.2049 -0.8540344 3.091878 
1 1 1   14    1   25 o   62.195   2.8398   38.702   3.4768   48.799   5.1134   30.019   4.7416   69.735   3.6663   54.656   4.3377 15.07818 5.679553 
1 1 1   14    1   26 o  113.032   1.5551  127.928   3.5155  128.366   4.9740  127.490   4.9694  113.226   2.1965  112.838   2.2020 0.3873901 3.110195 
1 1 1   14    1   27 o   67.212   2.0838   45.251   2.7988   47.860   4.0095   42.771   3.9087   69.103   2.9011   65.321   2.9919 3.781754 4.167507 
1 1 1   14    1   28 o   82.046   1.8050   67.431   2.9612   69.438   4.2062   65.458   4.1697   83.258   2.5260   80.834   2.5791 2.424141 3.610078 
1 1 1   14    1   29 o   70.741   2.0041   50.127   2.8334   52.908   4.0534   47.470   3.9622   72.661   2.7893   68.821   2.8786 3.840080 4.008277 
1 1 1   14    1   30 o   95.271   1.6457   90.909   3.1355   89.552   4.4309   92.269   4.4377   94.558   2.3430   95.983   2.3117 -1.425743 3.291422 
1 1 1   14    1   31 o  131.590   1.5234  173.405   4.0092  173.781   5.6679  173.029   5.6719  131.732   2.1513  131.447   2.1575 0.2857666 3.046764 
1 1 1   14    1   32 o   84.715   1.7513   71.871   2.9659   69.014   4.1471   74.863   4.2435   82.991   2.4985   86.439   2.4546 -3.448067 3.502524 
1 1 1   14    1   33 o  153.245   1.5544  235.170   4.7635  238.396   6.8015  232.065   6.6735  154.276   2.2043  152.215   2.1921 2.060959 3.108779 
1 1 1   14    1   34 f   51.901   2.9067   27.266   2.9520   26.222   4.6366   27.978   3.8282   51.027   4.5433   52.775   3.6269 -1.748348 5.813417 
1 1 1   14    1   35 o  135.744   1.5061  184.503   4.0883  188.674   5.8415  180.498   5.7238  137.248   2.1281  134.241   2.1319 3.007187 3.012286 
1 1 1   14    1   36 o   56.567   2.4327   32.198   2.7265   26.710   3.7928   38.066   3.9220   51.553   3.6786   61.582   3.1844 -10.02958 4.865422 
1 1 1   14    1   37 o   88.459   1.7251   78.403   3.0514   76.295   4.2739   80.595   4.3580   87.246   2.4494   89.672   2.4300 -2.426567 3.450232 
1 1 1   14    1   38 f   65.626   2.1006   43.225   2.7569   43.518   3.8884   42.928   3.9093   65.851   2.9524   65.401   2.9887 0.4506912 4.201108 
1 1 1   14    1   39 o   96.037   1.6169   92.443   3.1052   90.734   4.3846   94.163   4.3983   95.144   2.3042   96.929   2.2688 -1.784363 3.233713 
1 1 1   14    1   40 o   46.711   2.9001   22.079   2.6918   19.174   3.8018   25.000   3.8116   43.594   4.3605   49.829   3.8247 -6.234962 5.800212 
1 1 1   14    1   41 o   99.528   1.6058   99.263   3.1948  103.924   4.5686   94.803   4.4692  101.816   2.2436   97.240   2.2980 4.576309 3.211613 
1 1 1   14    1   42 o  110.745   1.5542  122.940   3.4422  122.870   4.8484  123.012   4.8879  110.714   2.1896  110.776   2.2062 -0.6181335E-01 3.108343 
1 1 1   14    1   43 f   30.366   4.5495   9.8016   2.6828   8.2164   3.7935   11.388   3.7947   27.783   6.8593   32.950   5.9785 -5.166979 9.099093 
1 1 1   14    1   44 o   20.400   5.1433   3.6728   2.6749   2.7145   3.7749   4.6392   3.7910   18.986   7.2064   21.815   7.3404 -2.829187 10.28659 
1 1 1   14    1   45 o  112.765   1.5653  127.499   3.5294  130.997   5.0506  124.162   4.9340  114.276   2.2098  111.254   2.2175 3.022545 3.130563 
1 1 1   14    1   46 o   60.108   2.3359   36.392   2.8075   36.971   3.9490   35.801   3.9921   60.597   3.2584   59.619   3.3480 0.9780922 4.671872 
1 1 1   14    1   47 o   50.798   2.7481   26.085   2.7901   27.082   3.9372   25.080   3.9544   51.784   3.8015   49.812   3.9694 1.972557 5.496126 
1 1 1   14    1   48 o   80.367   1.8860   64.944   3.0307   65.330   4.2497   64.545   4.3235   80.615   2.6358   80.119   2.6982 0.4959869 3.771934 
1 1 1   14    1   49 o   64.718   2.2780   42.273   2.9458   40.259   4.1723   44.275   4.1596   63.165   3.3027   66.270   3.1384 -3.104240 4.555983 
1 1 1   14    1   50 o   53.766   2.7269   29.286   2.9319   28.678   4.1219   29.910   4.1712   53.197   3.8742   54.334   3.8385 -1.137539 5.453725 
1 1 1   14    1   51 o   21.407   5.3295   4.2062   2.9015   5.9425   4.1321   2.5175   4.0751   23.842   7.6558   18.972   7.4164 4.869448 10.65895 
1 1 1   14    1   52 o   61.221   2.5222   37.973   3.0876   36.920   4.3306   39.061   4.4032   60.353   3.5877   62.088   3.5459 -1.735016 5.044324 
1 1 1   14    1   53 o   56.876   2.6940   32.888   3.0605   30.849   4.3135   34.955   4.3432   55.075   3.9160   58.678   3.7009 -3.603157 5.388082 
1 1 1   14    1   54 o   73.892   2.2448   55.243   3.3167   56.544   4.6852   53.936   4.6958   74.775   3.1328   73.008   3.2159 1.766579 4.489635 
1 1 1   14    1   55 o   22.139   5.5165   4.5784   3.1599   6.8480   4.4304   2.2287   4.5081   25.158   7.9100   19.121   7.6915 6.037416 11.03304 
1 1 1   14    1   56 o   71.481   2.3204   51.781   3.3153   49.277   4.6275   54.423   4.7520   69.695   3.3198   73.267   3.2429 -3.572617 4.640880 
1 1 1   14    1   57 o   64.264   2.5858   42.015   3.3233   41.814   4.7097   42.215   4.6901   64.106   3.6734   64.422   3.6402 -0.3161163 5.171521 
1 1 1   14    1   58 o   44.525   3.5932   20.524   3.1982   19.710   4.5019   21.353   4.5443   43.610   5.1616   45.440   5.0003 -1.830158 7.186402 
1 1 1   14    1   59 o   77.356   2.1370   60.654   3.3056   61.057   4.6428   60.239   4.7076   77.627   2.9904   77.085   3.0535 0.5426788 4.273947 
1 1 1   14    1   60 o   74.534   2.2042   56.343   3.2840   58.763   4.6625   53.960   4.6261   76.141   3.0618   72.927   3.1718 3.213600 4.408449 
1 1 1   14    1   61 o   66.396   2.3887   44.777   3.1710   44.680   4.4258   44.879   4.5456   66.336   3.3359   66.457   3.4199 -0.1215668 4.777486 
1 1 1   14    1   62 o   52.142   2.9027   27.853   3.0253   27.547   4.1991   28.184   4.3625   51.861   4.0484   52.422   4.1609 -0.5616531 5.805402 
1 1 1   14    1   63 o   28.617   5.0213   9.2016   2.9693   5.8011   4.2033   12.589   4.1952   23.281   7.7293   33.953   6.4120 -10.67162 10.04269 
1 1 1   14    1   64 o   46.189   3.4537   22.197   3.1888   22.997   4.5127   21.399   4.5067   47.053   4.7953   45.325   4.9715 1.727261 6.907313 
1 1 1   14    1   65 o   31.891   5.4035   11.523   3.4061   10.982   4.7787   12.081   4.8561   31.087   7.7130   32.694   7.5697 -1.607008 10.80697 
1 1 1   14    1   66 o   25.774   5.9913   6.8110   3.8537   2.6944   5.3691   11.186   5.5348   20.473   8.3307   31.076   8.6129 -10.60311 11.98257 
1 1 1   14    1   67 o   32.196   6.7046   12.342   4.6323   10.694   6.4951   14.048   6.6084   30.088   9.5920   34.303   9.3701 -4.214779 13.40912 
1 1 1   14    1   68 o   27.167   7.9600   5.7169   7.1608   9.4490   10.351   2.2911   9.9171   29.725   11.763   24.608   10.728 5.117123 15.92002 
1 1 1   14    1   69 o   98.730   5.6368  108.830   11.129  111.038   15.762  106.634   15.715   99.828   7.8944   97.632   8.0480 2.196289 11.27351 
1 1 1   14    1   70 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    1   71 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    1   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    1   73 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    1   74 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    2    0 o   64.940   3.9235   37.915   4.4872   32.394   5.1408   55.579   9.1954   56.289   4.6271   73.591   6.3376 0.000000 0.000000 
1 1 1   14    2    1 o  139.689   1.5329  195.322   4.2824  194.909   6.0221  195.746   6.0911  139.540   2.1578  139.838   2.1779 -0.2979431 3.065860 
1 1 1   14    2    2 o  155.063   1.5626  240.645   4.8455  244.346   6.9166  237.079   6.7903  156.233   2.2135  153.893   2.2062 2.340118 3.125199 
1 1 1   14    2    3 f  168.347   1.5975  283.650   5.3780  279.701   7.5292  287.764   7.6844  167.151   2.2522  169.542   2.2662 -2.391129 3.195023 
1 1 1   14    2    4 o  130.979   1.6531  171.704   4.2955  171.316   5.7196  172.205   6.5056  130.820   2.1861  131.139   2.4804 -0.3192444 3.306274 
1 1 1   14    2    5 o   97.778   1.8384   96.460   3.5527  101.124   4.7458   90.515   5.3582  100.499   2.3611   95.056   2.8184 5.442543 3.676762 
1 1 1   14    2    6 o   34.031   4.8699   11.946   3.2581   9.7473   4.5390   14.283   4.6795   30.431   7.4970   37.632   6.2176 -7.200867 9.739769 
1 1 1   14    2    7 o   36.731   4.0820   14.144   2.8202   9.7598   3.9830   18.552   3.9939   30.494   6.7121   42.968   4.6475 -12.47371 8.164060 
1 1 1   14    2    8 o   72.433   2.0711   52.695   2.9906   47.965   4.2400   57.379   4.2187   69.183   3.0643   75.682   2.7871 -6.499405 4.142213 
1 1 1   14    2    9 o  103.585   1.6353  107.335   3.3862  110.720   4.8788  104.188   4.7037  105.159   2.3197  102.010   2.3055 3.148651 3.270547 
1 1 1   14    2   10 o  100.814   1.6449  101.626   3.3144  106.129   4.7879   97.483   4.5927  102.955   2.3252   98.672   2.3272 4.283005 3.289794 
1 1 1   14    2   11 o  116.090   1.5785  134.848   3.6638  130.600   5.1169  139.317   5.2485  114.215   2.2400  117.966   2.2246 -3.750977 3.156982 
1 1 1   14    2   12 o   94.457   2.1502   91.501   3.9550  101.544   5.2263   78.041   6.0502  100.691   2.5952   88.222   3.4289 12.46902 4.300308 
1 1 1   14    2   13 o  216.521   1.8364  469.537   7.9522  469.569   11.229  469.504   11.263  216.529   2.5930  216.512   2.6010 0.1622009E-01 3.672731 
1 1 1   14    2   14 o  121.598   1.6910  149.162   4.0750  138.001   6.0448  158.460   5.5172  117.384   2.5748  125.811   2.1927 -8.427101 3.381915 
1 1 1   14    2   15 o   72.260   2.0349   52.314   2.9407   52.198   4.1369   52.433   4.1810   72.180   2.8657   72.340   2.8898 -0.1605988 4.069786 
1 1 1   14    2   16 o   84.196   1.8209   70.987   3.0640   74.728   4.3694   67.368   4.2980   86.380   2.5292   82.011   2.6203 4.368912 3.641813 
1 1 1   14    2   17 o  157.766   1.5770  249.191   4.9757  251.473   7.0606  246.939   7.0130  158.484   2.2275  157.048   2.2328 1.435577 3.153916 
1 1 1   14    2   18 o   71.219   2.5335   50.835   3.6065   49.535   4.9967   52.248   5.2107   70.272   3.5553   72.166   3.6102 -1.894638 5.066910 
1 1 1   14    2   19 o  124.724   1.5587  155.750   3.8881  154.814   5.4940  156.689   5.5031  124.349   2.2091  125.100   2.1995 -0.7514343 3.117371 
1 1 1   14    2   20 o   74.954   2.2630   54.436   3.3243   47.320   4.2169   66.117   5.4029   68.709   3.0687   81.200   3.3269 -12.49121 4.526057 
1 1 1   14    2   21 o  144.322   1.5676  208.542   4.5247  207.430   6.3928  209.659   6.4051  143.936   2.2207  144.708   2.2131 -0.7719421 3.135195 
1 1 1   14    2   22 f   81.879   2.0902   68.643   3.3285   59.877   5.1548   74.912   4.3591   77.274   3.3354   86.484   2.5202 -9.210030 4.180499 
1 1 1   14    2   23 o   41.876   3.3860   17.740   2.7998   14.362   3.9233   21.246   3.9966   37.769   5.1938   45.984   4.3457 -8.214764 6.772057 
1 1 1   14    2   24 o   94.959   1.6978   90.179   3.2216   85.310   4.4686   95.448   4.6489   92.293   2.4209   97.626   2.3810 -5.332794 3.395549 
1 1 1   14    2   25 o  124.312   1.5567  154.557   3.8680  148.931   5.3641  160.649   5.5827  121.959   2.1992  126.666   2.2037 -4.706833 3.113311 
1 1 1   14    2   26 o   67.858   2.0881   46.162   2.8334   47.040   4.0003   45.278   4.0137   68.507   2.9196   67.209   2.9860 1.298378 4.176188 
1 1 1   14    2   27 o   44.425   3.1045   19.825   2.7520   18.036   3.8347   21.725   3.9517   42.353   4.5270   46.498   4.2493 -4.144344 6.208954 
1 1 1   14    2   28 o   82.583   1.8265   68.312   3.0165   67.688   4.2286   68.959   4.3044   82.199   2.5722   82.966   2.5940 -0.7669144 3.653086 
1 1 1   14    2   29 o  158.262   1.5858  250.809   5.0192  249.295   7.0540  252.361   7.1433  157.779   2.2354  158.745   2.2499 -0.9655151 3.171623 
1 1 1   14    2   30 o   79.088   2.1548   64.068   3.3358   52.578   4.9317   73.759   4.5292   72.384   3.4066   85.793   2.6396 -13.40882 4.309588 
1 1 1   14    2   31 o   83.988   1.7687   70.617   2.9692   67.343   4.1356   74.100   4.2655   81.980   2.5223   85.997   2.4800 -4.017342 3.537314 
1 1 1   14    2   32 o   64.601   2.1604   41.860   2.7885   39.392   3.9129   44.406   3.9748   62.662   3.1222   66.540   2.9868 -3.878052 4.320805 
1 1 1   14    2   33 o   95.511   1.6455   91.370   3.1426   94.139   4.4782   88.684   4.4113   96.937   2.3098   94.084   2.3443 2.853111 3.291085 
1 1 1   14    2   34 o   85.346   1.7649   72.982   3.0111   76.256   4.2938   69.815   4.2237   87.231   2.4612   83.461   2.5303 3.770004 3.529846 
1 1 1   14    2   35 o  140.900   1.5354  198.689   4.3248  205.443   6.2291  192.404   6.0092  143.209   2.1748  138.591   2.1680 4.618042 3.070821 
1 1 1   14    2   36 o  131.344   1.5414  172.800   4.0488  171.226   5.6779  174.427   5.7751  130.736   2.1715  131.951   2.1883 -1.214539 3.082888 
1 1 1   14    2   37 o   99.611   1.6236   99.367   3.2331  103.613   4.6336   95.338   4.5134  101.685   2.2784   97.537   2.3137 4.148148 3.247199 
1 1 1   14    2   38 o   75.263   1.9179   56.824   2.8847   59.795   4.1039   53.923   4.0556   77.212   2.6576   73.314   2.7659 3.897987 3.835774 
1 1 1   14    2   39 o   89.589   1.7454   80.502   3.1254   84.069   4.4341   76.979   4.4061   91.567   2.4212   87.612   2.5145 3.955086 3.490730 
1 1 1   14    2   40 o  101.240   1.6325  102.737   3.3050  104.475   4.7175  101.061   4.6317  102.080   2.3107  100.399   2.3066 1.681091 3.264919 
1 1 1   14    2   41 o   50.360   2.7791   25.570   2.7976   26.135   3.9230   24.985   3.9906   50.934   3.8511   49.785   4.0078 1.148708 5.558141 
1 1 1   14    2   42 o   99.520   1.6776   99.348   3.3380  100.320   4.6735   98.335   4.7692  100.022   2.3363   99.018   2.4082 1.003212 3.355242 
1 1 1   14    2   43 o   36.368   3.8533   13.456   2.7962   12.350   3.9370   14.581   3.9721   34.837   5.6506   37.899   5.2404 -3.061905 7.706548 
1 1 1   14    2   44 o   76.030   1.9927   58.080   3.0283   57.752   4.2064   58.432   4.3633   75.814   2.7742   76.247   2.8613 -0.4331894 3.985338 
1 1 1   14    2   45 o   40.003   3.5450   16.294   2.8217   14.313   3.9645   18.328   4.0170   37.498   5.2862   42.509   4.7249 -5.010334 7.090050 
1 1 1   14    2   46 o   39.729   3.5401   16.044   2.8108   16.028   3.8988   16.060   4.0559   39.722   4.9076   39.736   5.1035 -0.1404190E-01 7.080227 
1 1 1   14    2   47 o   60.687   2.3927   37.143   2.9033   37.755   4.0806   36.515   4.1316   61.201   3.3338   60.173   3.4331 1.027931 4.785374 
1 1 1   14    2   48 o   67.494   2.2038   45.856   2.9727   44.678   4.1088   47.150   4.3062   66.591   3.0851   68.398   3.1479 -1.806732 4.407627 
1 1 1   14    2   49 o   87.518   1.8323   77.022   3.2067   78.822   4.5645   75.268   4.5060   88.530   2.5779   86.506   2.6044 2.023689 3.664545 
1 1 1   14    2   50 o   22.711   5.3622   5.0737   2.9445   6.9381   4.1424   3.1696   4.1862   25.445   7.5797   19.977   7.5870 5.468546 10.72449 
1 1 1   14    2   51 o   71.721   2.1862   51.933   3.1358   52.232   4.4543   51.639   4.4154   71.925   3.0965   71.518   3.0869 0.4076309 4.372332 
1 1 1   14    2   52 o   28.996   5.2424   9.2362   3.0735   10.717   4.3612   7.7748   4.3321   31.316   7.1222   26.677   7.6945 4.638332 10.48475 
1 1 1   14    2   53 o   31.441   5.0860   10.876   3.1324   11.833   4.3612   9.8556   4.5019   32.995   6.8389   29.887   7.5298 3.108017 10.17190 
1 1 1   14    2   54 o   28.318   5.4918   8.8701   3.2032   9.1223   4.5590   8.6242   4.5017   28.701   7.7573   27.935   7.7758 0.7656193 10.98357 
1 1 1   14    2   55 o   17.469   5.2802   0.4243   3.2775   0.0329   4.6079   0.8250   4.6627   17.056   7.3723   17.881   7.5611 -0.8247128 10.56033 
1 1 1   14    2   56 o   16.174   5.0525  -0.8488   3.2164  -0.4551   4.4730  -1.2703   4.6283   16.375   7.1709   15.974   7.1197 0.4010954 10.10502 
1 1 1   14    2   57 o   51.417   3.1513   27.119   3.2396   28.014   4.6086   26.243   4.5549   52.270   4.4085   50.564   4.5041 1.706573 6.302509 
1 1 1   14    2   58 o   22.265   5.5654   4.7930   3.1595   3.0343   4.4268   6.6190   4.5107   19.822   7.7337   24.707   8.0053 -4.884991 11.13080 
1 1 1   14    2   59 o   27.447   5.4240   8.4659   3.0954   8.9011   4.2928   7.9945   4.4676   28.169   7.4889   26.726   7.8481 1.442696 10.84791 
1 1 1   14    2   60 o   63.923   2.4947   41.583   3.1887   41.802   4.4700   41.357   4.5501   64.107   3.4864   63.739   3.5693 0.3677406 4.989495 
1 1 1   14    2   61 o   20.367   5.3929   3.4498   3.0511   5.2828   4.2928   1.5786   4.3373   22.666   7.8069   18.068   7.4423 4.597910 10.78588 
1 1 1   14    2   62 o   94.465   1.8734   90.178   3.5378   90.042   4.9288   90.322   5.0812   94.406   2.6104   94.524   2.6878 -0.1179199 3.746787 
1 1 1   14    2   63 o   38.168   3.9850   15.268   3.0372   14.756   4.1562   15.854   4.4493   37.514   5.5395   38.823   5.7302 -1.308968 7.970028 
1 1 1   14    2   64 o   21.582   5.1064   3.5029   3.1543   9.1464   4.4411  -2.2423   4.4809   28.343   7.6545   14.822   6.7610 13.52146 10.21281 
1 1 1   14    2   65 o   23.589   5.8622   5.7871   3.4370   5.9830   4.9231   5.6009   4.8005   23.877   8.3472   23.300   8.2330 0.5762348 11.72430 
1 1 1   14    2   66 f   52.346   3.9509   28.969   4.1059   27.521   6.0829   30.181   5.5648   50.954   5.9690   53.738   5.1777 -2.783951 7.901728 
1 1 1   14    2   67 o   21.331   6.6546  -0.3321   5.6451   2.6883   8.0498  -3.2547   7.9184   23.228   9.8832   19.434   8.9138 3.794100 13.30913 
1 1 1   14    2   68 o   33.208   8.2589   13.465   6.9186   17.811   10.133   9.6704   9.4694   36.939   12.001   29.478   11.350 7.460926 16.51783 
1 1 1   14    2   69 f   75.079   5.6095   63.515   8.2585   51.612   11.854   74.744   11.513   67.256   8.8122   82.902   6.9434 -15.64591 11.21899 
1 1 1   14    2   70 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    2   71 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    2   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    2   73 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    3    0 o  123.627   2.2102  153.867   5.4316  160.664   7.4391  146.106   7.9491  126.589   2.9418  120.665   3.2994 0.000000 0.000000 
1 1 1   14    3    1 o  171.299   1.6100  293.643   5.5142  288.269   7.6861  299.343   7.9155  169.686   2.2648  172.912   2.2889 -3.226364 3.219985 
1 1 1   14    3    2 o   91.847   2.4360   91.191   4.1399   59.967   6.4220  113.393   5.4153   77.286   4.1547  106.408   2.5446 -29.12154 4.872013 
1 1 1   14    3    3 o  127.771   1.5502  163.432   3.9615  163.555   5.6170  163.310   5.5878  127.818   2.1972  127.723   2.1875 0.9506226E-01 3.100482 
1 1 1   14    3    4 o  101.538   1.8140  103.553   3.6403  101.241   5.5605  105.288   4.8157  100.530   2.7656  102.545   2.3481 -2.014763 3.627968 
1 1 1   14    3    5 o  170.752   1.6148  291.711   5.5121  285.328   7.6585  298.573   7.9396  168.817   2.2683  172.688   2.2988 -3.870941 3.229503 
1 1 1   14    3    6 o   72.511   2.2348   52.352   3.2181   55.516   4.9029   49.957   4.2656   74.416   3.2942   70.606   3.0207 3.810089 4.469518 
1 1 1   14    3    7 o  144.599   1.5474  209.201   4.4737  214.184   6.4235  204.507   6.2342  146.269   2.1958  142.928   2.1809 3.341446 3.094792 
1 1 1   14    3    8 o   98.293   1.7025   96.708   3.3456   93.158   4.6872  100.395   4.7769   96.453   2.4298  100.132   2.3853 -3.678894 3.404935 
1 1 1   14    3    9 o  150.100   1.5648  224.868   4.6897  213.826   6.4093  237.593   6.8802  146.148   2.1928  154.053   2.2331 -7.904999 3.129674 
1 1 1   14    3   10 f   83.593   1.8684   70.052   3.1208   67.840   4.4611   72.173   4.3675   82.296   2.7104   84.891   2.5724 -2.594940 3.736780 
1 1 1   14    3   11 o   67.929   2.1871   46.498   2.9535   41.320   4.2253   51.445   4.1301   64.201   3.2907   71.657   2.8819 -7.455910 4.374226 
1 1 1   14    3   12 o   61.253   2.7143   38.981   3.1616   32.821   5.1111   42.799   4.0239   57.158   4.4711   65.349   3.0788 -8.191303 5.428559 
1 1 1   14    3   13 o  131.606   1.6865  173.212   4.3865  174.863   6.7574  172.010   5.7667  132.135   2.5570  131.078   2.1997 1.056458 3.372971 
1 1 1   14    3   14 o   86.205   2.0266   75.102   3.4283   78.103   4.4888   70.902   5.3109   88.307   2.5416   84.103   3.1574 4.204086 4.053241 
1 1 1   14    3   15 o  130.742   1.5454  170.953   4.0388  163.656   5.6145  178.778   5.8141  127.853   2.1957  133.631   2.1754 -5.777802 3.090879 
1 1 1   14    3   16 o   80.914   1.8878   65.557   3.0541   66.862   4.3801   64.322   4.2608   81.697   2.6807   80.131   2.6586 1.565720 3.775538 
1 1 1   14    3   17 o  148.096   1.5526  219.512   4.5976  223.350   6.5832  215.859   6.4238  149.358   2.2038  146.833   2.1874 2.524902 3.105112 
1 1 1   14    3   18 o  159.605   1.5876  254.999   5.0668  252.322   7.0805  257.810   7.2536  158.748   2.2301  160.462   2.2602 -1.714523 3.175221 
1 1 1   14    3   19 o   93.405   1.9567   89.735   3.5591   72.322   5.3120  103.919   4.7944   84.939   3.1269  101.871   2.3532 -16.93135 3.913448 
1 1 1   14    3   20 o  232.089   1.9387  539.639   8.9988  541.805   12.777  537.507   12.676  232.550   2.7471  231.627   2.7363 0.9225616 3.877381 
1 1 1   14    3   21 o  100.312   1.6918   99.023   3.3556   80.857   4.4540  122.868   5.1029   89.851   2.4785  110.772   2.3033 -20.92076 3.383549 
1 1 1   14    3   22 o  107.139   1.5972  114.927   3.4223  116.274   4.8668  113.610   4.8134  107.760   2.2582  106.518   2.2594 1.241516 3.194414 
1 1 1   14    3   23 o   51.420   2.7716   26.506   2.8451   24.334   3.9468   28.856   4.1050   49.225   4.0090   53.614   3.8283 -4.388992 5.543262 
1 1 1   14    3   24 o  138.490   1.5454  191.870   4.2780  187.140   5.9305  197.003   6.1772  136.713   2.1690  140.266   2.2019 -3.553543 3.090778 
1 1 1   14    3   25 o   52.113   3.0745   27.188   3.1937   28.549   4.7553   26.070   4.3106   53.289   4.4618   50.937   4.2313 2.351952 6.149070 
1 1 1   14    3   26 o   87.293   1.8080   76.257   3.1509   70.090   4.3847   82.842   4.5311   83.643   2.6211   90.942   2.4912 -7.299019 3.616098 
1 1 1   14    3   27 o  111.684   1.9324  125.001   4.3158  126.460   6.0860  123.525   6.1212  112.342   2.7087  111.027   2.7566 1.315018 3.864727 
1 1 1   14    3   28 o   49.095   2.8712   24.335   2.8008   27.390   3.9478   21.239   3.9742   52.228   3.7794   45.962   4.3233 6.265652 5.742352 
1 1 1   14    3   29 o   96.142   1.9075   91.993   3.6038   96.033   5.7044   89.309   4.6491   97.869   2.9143   94.415   2.4621 3.453484 3.815088 
1 1 1   14    3   30 o  147.267   1.5711  217.212   4.6272  218.944   6.5658  215.502   6.5223  147.850   2.2204  146.683   2.2233 1.167007 3.142146 
1 1 1   14    3   31 o   91.966   2.0053   82.351   3.5718   94.442   5.9923   75.688   4.4483   97.028   3.0880   86.904   2.5593 10.12341 4.010691 
1 1 1   14    3   32 o  114.486   1.6052  131.305   3.6748  134.351   5.2096  128.287   5.1845  115.810   2.2492  113.162   2.2907 2.647530 3.210349 
1 1 1   14    3   33 o   95.269   1.7016   90.955   3.2417   91.375   4.5509   90.522   4.6187   95.494   2.3828   95.044   2.4298 0.4504547 3.403185 
1 1 1   14    3   34 o   50.024   2.8289   25.179   2.8282   26.356   4.0087   24.012   3.9906   51.195   3.9152   48.853   4.0843 2.341614 5.657771 
1 1 1   14    3   35 o   89.387   1.7844   80.095   3.1899   80.724   4.5136   79.467   4.5088   89.738   2.5149   89.036   2.5320 0.7027435 3.568718 
1 1 1   14    3   36 o   92.991   1.7258   86.664   3.2084   86.184   4.4690   87.175   4.6090   92.728   2.4097   93.254   2.4712 -0.5262146 3.451628 
1 1 1   14    3   37 o   65.244   2.2209   42.842   2.8868   47.317   4.0914   38.405   4.0737   68.658   2.9796   61.829   3.2943 6.828793 4.441844 
1 1 1   14    3   38 o   77.996   1.9392   61.055   3.0238   63.043   4.2799   59.073   4.2728   79.268   2.6996   76.724   2.7846 2.544487 3.878348 
1 1 1   14    3   39 o   73.495   2.0308   54.204   2.9825   53.625   4.1226   54.840   4.3200   73.088   2.8203   73.901   2.9228 -0.8126297 4.061632 
1 1 1   14    3   40 o   96.560   1.7151   93.488   3.3117   95.603   4.7248   91.444   4.6432   97.634   2.4196   95.485   2.4314 2.148720 3.430208 
1 1 1   14    3   41 o   51.019   2.7686   26.242   2.8239   26.837   3.9701   25.633   4.0175   51.612   3.8462   50.427   3.9835 1.184536 5.537269 
1 1 1   14    3   42 o   41.260   3.3950   17.311   2.7887   18.350   3.8457   16.158   4.0499   42.601   4.5136   39.918   5.0727 2.682861 6.790057 
1 1 1   14    3   43 o   60.000   2.4443   36.362   2.9141   41.524   4.1534   31.357   4.0898   64.233   3.2331   55.767   3.6668 8.465454 4.888577 
1 1 1   14    3   44 o  118.980   1.5971  142.015   3.7990  141.696   5.2962  142.354   5.4524  118.848   2.2281  119.113   2.2888 -0.2651443 3.194221 
1 1 1   14    3   45 o   73.578   2.0665   54.449   3.0402   55.802   4.2944   53.091   4.3046   74.500   2.8822   72.656   2.9623 1.843506 4.133053 
1 1 1   14    3   46 o   87.016   1.8178   75.998   3.1596   74.693   4.3470   77.461   4.6006   86.232   2.5205   87.799   2.6199 -1.567223 3.635518 
1 1 1   14    3   47 o   56.212   2.6083   31.943   2.9314   32.537   4.1202   31.334   4.1716   56.751   3.6300   55.674   3.7465 1.077309 5.216639 
1 1 1   14    3   48 f   21.700   5.3090   4.4669   2.8818   5.9976   3.9488   2.7227   4.2153   23.912   7.4576   19.488   7.5583 4.423716 10.61809 
1 1 1   14    3   49 o   76.179   2.0618   58.485   3.1410   59.276   4.4313   57.687   4.4528   76.701   2.8887   75.656   2.9428 1.045486 4.123645 
1 1 1   14    3   50 o   16.388   4.9909  -0.0336   2.9654  -0.1758   4.1288   0.1180   4.2619   16.125   6.9743   16.651   7.1411 -0.5252838 9.981755 
1 1 1   14    3   51 o   52.381   2.9760   27.997   3.0944   23.782   4.3152   32.458   4.4399   48.254   4.4713   56.508   3.9285 -8.254078 5.951955 
1 1 1   14    3   52 o   32.585   4.8711   11.539   3.1368   14.202   4.3930   8.7691   4.4804   36.963   5.9424   28.207   7.7200 8.756376 9.742183 
1 1 1   14    3   53 o   20.805   5.4700   3.3932   3.1561   1.1210   4.3701   5.8707   4.5631   17.761   7.4046   23.848   8.0532 -6.086248 10.93995 
1 1 1   14    3   54 o   29.371   5.3894   9.5774   3.2470   11.929   4.6133   7.2687   4.5707   32.923   7.2040   25.819   8.0177 7.104115 10.77873 
1 1 1   14    3   55 o   62.880   2.7392   40.331   3.4208   34.360   4.7541   46.740   4.9259   57.980   4.0998   67.780   3.6337 -9.800385 5.478370 
1 1 1   14    3   56 o   21.660   5.6592   4.2457   3.2523   3.5519   4.4581   5.0350   4.7552   20.568   7.8243   22.752   8.1785 -2.183790 11.31843 
1 1 1   14    3   57 o   55.618   3.0765   31.825   3.3971   36.548   4.8433   27.252   4.7661   59.786   4.0506   51.451   4.6317 8.334358 6.153013 
1 1 1   14    3   58 o   28.229   5.4626   8.9262   3.2695   6.2128   4.6069   11.679   4.6407   24.113   8.0918   32.344   7.3405 -8.230768 10.92523 
1 1 1   14    3   59 o  100.865   1.8845  102.861   3.7968  104.478   5.2625  101.105   5.4831  101.722   2.5867  100.008   2.7414 1.714340 3.769095 
1 1 1   14    3   60 o   19.588   5.4866   2.6587   3.2138   1.9065   4.5263   3.4235   4.5640   18.707   7.6366   20.469   7.8799 -1.762243 10.97322 
1 1 1   14    3   61 f   39.686   4.0046   16.492   3.1778   16.696   4.5503   16.297   4.4401   39.914   5.7001   39.458   5.6263 0.4557304 8.009135 
1 1 1   14    3   62 o   44.500   3.5219   20.500   3.1276   18.728   4.3082   22.474   4.5478   42.441   5.0755   46.559   4.8840 -4.117844 7.043727 
1 1 1   14    3   63 o   49.663   3.2356   25.402   3.2056   23.344   4.3628   27.816   4.7256   47.482   4.5942   51.845   4.5574 -4.362484 6.471215 
1 1 1   14    3   64 o   37.997   4.8305   15.667   3.5692   12.986   4.8730   18.769   5.2424   33.992   7.3750   42.002   6.2407 -8.010239 9.661068 
1 1 1   14    3   65 o   50.180   3.9166   26.551   3.9079   28.945   5.4415   24.001   5.6160   52.681   5.1645   47.678   5.8895 5.003571 7.833168 
1 1 1   14    3   66 o   38.207   6.5057   17.289   4.8771   17.267   7.4473   17.306   6.4534   37.823   9.7764   38.591   8.5858 -0.7682533 13.01131 
1 1 1   14    3   67 o   15.834   5.4664 -12.3213   5.6743 -11.8351   8.1486 -12.7791   7.9062   16.153   7.8655   15.516   7.5934 0.6366253 10.93275 
1 1 1   14    3   68 o   53.765   6.2160   33.330   6.5134   30.949   9.2727   35.650   9.1512   51.140   9.4191   56.391   8.1140 -5.251682 12.43208 
1 1 1   14    3   69 o   28.248   8.2852   7.3781   7.6825   7.9951   10.903   6.7698   10.827   28.676   11.804   27.819   11.630 0.8563099 16.57045 
1 1 1   14    3   70 o   63.687   13.690   59.910   16.936   59.910   16.936  ?   ?    63.687   13.690  ?   ?       ?      ? 
1 1 1   14    3   71 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    3   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    3   73 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    4    0 f  126.559   3.2336  160.678   8.1730  160.678   8.1730  160.678   8.1730  126.559   3.2336  126.559   3.2336 0.000000 0.000000 
1 1 1   14    4    1 f  218.633   1.8510  478.624   8.0920  485.091   11.584  472.461   11.309  220.073   2.6319  217.193   2.6034 2.880035 3.701928 
1 1 1   14    4    2 o  154.243   1.5748  238.115   4.8573  242.258   6.9386  234.134   6.8019  155.558   2.2302  152.928   2.2239 2.629868 3.149538 
1 1 1   14    4    3 o  129.087   1.6960  168.194   4.3339  155.669   6.4636  178.425   5.8415  124.671   2.5923  133.503   2.1878 -8.831436 3.392088 
1 1 1   14    4    4 o  109.128   1.7870  120.538   3.8321  111.662   5.8747  127.112   5.0559  105.576   2.7822  112.679   2.2435 -7.102448 3.574066 
1 1 1   14    4    5 o  109.408   1.6173  119.884   3.5365  114.701   4.9936  125.100   5.0093  107.032   2.3328  111.784   2.2406 -4.752121 3.234527 
1 1 1   14    4    6 o  103.094   1.9350  107.424   3.8477  110.245   4.8733  102.755   6.2697  104.932   2.3221  101.256   3.0960 3.676117 3.870042 
1 1 1   14    4    7 o  126.994   1.5376  161.332   3.9030  164.829   5.6365  158.111   5.4100  128.314   2.1964  125.674   2.1524 2.639122 3.075182 
1 1 1   14    4    8 o  142.395   1.5498  202.959   4.4131  205.011   6.3002  200.983   6.1836  143.100   2.2013  141.689   2.1821 1.411377 3.099586 
1 1 1   14    4    9 o  174.142   1.6257  303.627   5.6620  301.147   7.9856  306.134   8.0291  173.426   2.3023  174.857   2.2959 -1.430862 3.251426 
1 1 1   14    4   10 o   67.277   2.4839   43.617   3.2685   33.601   4.2020   58.960   5.2007   57.875   3.6302   76.680   3.3912 -18.80457 4.967775 
1 1 1   14    4   11 o   78.433   1.9708   61.655   3.0901   60.790   4.4168   62.484   4.3247   77.892   2.8352   78.974   2.7381 -1.082497 3.941518 
1 1 1   14    4   12 o   73.040   2.1678   53.693   3.1530   56.822   4.3484   50.225   4.5785   75.302   2.8873   70.778   3.2344 4.524590 4.335654 
1 1 1   14    4   13 o  161.938   1.5772  262.555   5.1080  260.594   7.1975  264.544   7.2504  161.329   2.2307  162.547   2.2302 -1.218201 3.154343 
1 1 1   14    4   14 o  119.795   1.7799  143.443   4.2589  138.181   5.8444  149.400   6.2190  117.460   2.4878  122.131   2.5461 -4.670998 3.559750 
1 1 1   14    4   15 o  223.910   1.8798  501.963   8.4148  492.880   11.702  511.688   12.109  221.817   2.6378  226.003   2.6788 -4.186569 3.759578 
1 1 1   14    4   16 o   91.238   1.7335   83.312   3.1609   78.892   4.4138   87.966   4.5288   88.753   2.4865   93.722   2.4161 -4.969353 3.467035 
1 1 1   14    4   17 o   95.075   2.1186   87.139   3.9286  106.497   6.4968   75.980   4.9326  103.071   3.1516   87.080   2.8322 15.99078 4.237240 
1 1 1   14    4   18 o  277.283   2.2303  770.764   12.369  770.515   17.469  771.015   17.515  277.238   3.1505  277.327   3.1579 -0.8847046E-01 4.460697 
1 1 1   14    4   19 o   99.313   2.2033   99.306   4.3456  113.072   6.1553   85.626   6.1358  106.222   2.8974   92.405   3.3201 13.81700 4.406550 
1 1 1   14    4   20 o   89.516   1.7438   80.232   3.1214   82.397   4.4560   78.147   4.3737   90.701   2.4564   88.330   2.4758 2.371147 3.487595 
1 1 1   14    4   21 o   81.269   1.9139   66.151   3.1102   67.331   4.4548   65.029   4.3443   81.975   2.7172   80.562   2.6962 1.412315 3.827878 
1 1 1   14    4   22 o   64.168   2.3096   41.190   2.9527   46.517   4.2862   36.378   4.0734   68.113   3.1464   60.222   3.3820 7.890778 4.619241 
1 1 1   14    4   23 o   92.749   1.7488   86.095   3.2413   91.104   4.6501   81.362   4.5205   95.373   2.4379   90.125   2.5079 5.247337 3.497528 
1 1 1   14    4   24 o   87.939   1.7909   77.429   3.1491   79.083   4.5176   75.866   4.3919   88.852   2.5422   87.027   2.5233 1.825005 3.581896 
1 1 1   14    4   25 o  108.195   1.6142  117.209   3.4926  119.209   4.9753  115.267   4.9041  109.105   2.2801  107.285   2.2855 1.819664 3.228370 
1 1 1   14    4   26 f   62.276   2.5643   38.599   3.1460   40.796   4.9499   37.110   4.0749   63.733   3.8833   60.820   3.3500 2.913857 5.128614 
1 1 1   14    4   27 o  126.050   1.5630  159.104   3.9399  157.593   5.5319  160.659   5.6128  125.443   2.2050  126.656   2.2157 -1.213463 3.125913 
1 1 1   14    4   28 o   86.328   2.0125   74.162   3.4058   77.468   5.4324   72.021   4.3717   87.882   3.0908   84.775   2.5784 3.106552 4.025061 
1 1 1   14    4   29 o   77.828   1.9739   60.732   3.0712   58.490   4.3282   63.007   4.3588   76.377   2.8334   79.278   2.7490 -2.900536 3.947844 
1 1 1   14    4   30 o   79.455   2.3798   62.832   3.7413   50.998   5.0615   77.085   5.5548   71.261   3.5514   87.649   3.1688 -16.38807 4.759565 
1 1 1   14    4   31 o  193.963   1.7428  376.925   6.7594  372.409   9.4520  381.651   9.6702  192.777   2.4515  195.150   2.4776 -2.372940 3.485509 
1 1 1   14    4   32 o   85.166   2.1417   73.319   3.6199   66.429   5.2861   79.403   4.9674   81.349   3.2490   88.983   2.7912 -7.634079 4.283330 
1 1 1   14    4   33 f  195.906   1.7651  384.578   6.9146  378.515   9.6728  390.913   9.8883  194.329   2.4888  197.483   2.5036 -3.154114 3.530138 
1 1 1   14    4   34 o   67.526   2.1927   45.765   2.9457   39.725   4.0956   52.239   4.2398   62.898   3.2557   72.155   2.9380 -9.257477 4.385400 
1 1 1   14    4   35 o   29.290   4.5718   9.0636   2.7865   4.1185   3.9238   14.095   3.9580   21.251   7.4498   37.329   5.3015 -16.07844 9.143632 
1 1 1   14    4   36 o   87.738   1.8252   77.224   3.2003   73.354   4.5093   81.152   4.5427   85.517   2.6365   89.959   2.5249 -4.441551 3.650483 
1 1 1   14    4   37 o   49.175   2.8812   24.317   2.8278   22.199   3.9097   26.641   4.0949   46.925   4.1658   51.424   3.9814 -4.499123 5.762456 
1 1 1   14    4   38 o   26.969   5.0518   7.7306   2.7851   8.7664   3.9048   6.6581   3.9735   28.711   6.8798   25.226   7.3994 3.485100 10.10359 
1 1 1   14    4   39 o   17.366   5.0490   1.0619   2.8270   1.4918   3.9820   0.6251   4.0141   17.819   7.2035   16.914   7.0768 0.9049492 10.09809 
1 1 1   14    4   40 o   21.600   5.1487   3.9688   2.8300   1.0934   3.9229   7.0889   4.0865   17.257   7.0878   25.943   7.4700 -8.686676 10.29748 
1 1 1   14    4   41 o   19.878   5.2326   2.8400   2.8972   0.7184   4.0855   4.9862   4.1091   17.120   7.1498   22.635   7.6422 -5.515148 10.46528 
1 1 1   14    4   42 o   45.869   3.1925   21.369   2.9199   22.506   4.0526   20.142   4.2106   47.168   4.2959   44.570   4.7236 2.598507 6.384919 
1 1 1   14    4   43 o   50.662   2.9781   25.922   3.0136   24.123   4.1851   27.859   4.3430   48.829   4.2854   52.495   4.1366 -3.665123 5.956231 
1 1 1   14    4   44 o   62.107   2.4757   38.922   3.0694   39.556   4.2330   38.219   4.4572   62.658   3.3778   61.557   3.6204 1.101704 4.951467 
1 1 1   14    4   45 o   39.958   3.7788   16.255   3.0133   14.827   4.1628   17.827   4.3673   38.100   5.4630   41.815   5.2222 -3.714703 7.557541 
1 1 1   14    4   46 o   86.027   1.9496   74.482   3.3528   75.781   4.6952   73.130   4.7892   86.802   2.7046   85.251   2.8089 1.550926 3.899286 
1 1 1   14    4   47 o   56.676   2.7529   32.549   3.1180   32.894   4.3394   32.181   4.4832   57.003   3.8063   56.349   3.9780 0.6531334 5.505711 
1 1 1   14    4   48 o   42.112   3.6224   18.358   3.0148   20.639   4.1566   15.827   4.3792   44.994   4.6190   39.230   5.5815 5.764816 7.244884 
1 1 1   14    4   49 o   52.654   3.0532   28.210   3.2135   26.984   4.4724   29.517   4.6204   51.467   4.3449   53.841   4.2908 -2.373573 6.106492 
1 1 1   14    4   50 o   30.009   5.2785   9.9428   3.1590   10.703   4.3267   9.0755   4.6230   31.315   7.0747   28.703   7.8357 2.611475 10.55697 
1 1 1   14    4   51 o  113.913   1.8005  130.662   4.1013  128.437   5.7352  132.991   5.8671  112.924   2.5394  114.904   2.5531 -1.980049 3.600953 
1 1 1   14    4   52 o   80.618   2.2154   65.589   3.5681   62.020   4.9197   69.550   5.1828   78.307   3.1413   82.929   3.1248 -4.622398 4.430840 
1 1 1   14    4   53 o   51.140   3.3002   26.889   3.3699   25.270   4.7805   28.488   4.7511   49.562   4.8227   52.717   4.5063 -3.154785 6.600348 
1 1 1   14    4   54 o   23.061   5.7908   5.2838   3.3625   5.6391   4.7267   4.9198   4.7843   23.508   8.1828   22.614   8.1960 0.8939838 11.58160 
1 1 1   14    4   55 o   17.081   5.2223  -0.1391   3.2906  -1.2050   4.5059   1.0791   4.8168   15.808   7.0359   18.354   7.7192 -2.545669 10.44465 
1 1 1   14    4   56 o   47.768   3.5999   23.718   3.3953   19.244   4.7420   28.424   4.8635   42.985   5.5159   52.552   4.6273 -9.567303 7.199845 
1 1 1   14    4   57 o   65.827   2.6510   44.294   3.4792   40.154   4.9021   48.496   4.9387   62.664   3.9114   68.990   3.5793 -6.325977 5.301925 
1 1 1   14    4   58 o   59.985   2.8138   37.072   3.3501   40.826   4.6427   32.994   4.8388   63.277   3.6686   56.693   4.2676 6.584618 5.627664 
1 1 1   14    4   59 o   26.091   5.6055   7.4883   3.2572   9.3759   4.5636   5.5281   4.6504   28.925   7.7358   23.257   8.1145 5.668201 11.21101 
1 1 1   14    4   60 o   31.840   5.0069   11.390   3.2499   6.6840   4.6584   15.853   4.5363   24.821   8.1369   38.860   5.8367 -14.03932 10.01382 
1 1 1   14    4   61 o   14.815   4.7772  -2.6204   3.2036  -0.4932   4.4108  -4.9953   4.6606   16.138   7.0936   13.491   6.4006 2.647109 9.554436 
1 1 1   14    4   62 o   27.431   5.6564   8.5873   3.3540   10.293   4.6322   6.7074   4.8628   30.089   7.6723   24.774   8.3135 5.315533 11.31279 
1 1 1   14    4   63 f   41.305   4.6923   18.498   3.7652   15.980   5.2258   21.215   5.4296   37.903   7.1551   44.706   6.0725 -6.803429 9.384555 
1 1 1   14    4   64 o   36.693   5.4972   15.261   3.9957   19.328   5.6008   11.044   5.7022   42.524   6.5855   30.863   8.8040 11.66076 10.99448 
1 1 1   14    4   65 o   51.499   4.7010   28.689   4.7463   35.521   6.8142   22.250   6.6149   57.885   5.8860   45.113   7.3316 12.77189 9.401972 
1 1 1   14    4   66 o   35.074   7.8244   15.401   6.1422   16.184   8.5748   14.575   8.8025   35.967   10.944   34.182   11.185 1.785038 15.64882 
1 1 1   14    4   67 o   60.278   5.5721   40.508   6.7086   40.970   9.2994   40.006   9.6873   60.818   7.6452   59.737   8.1083 1.080925 11.14423 
1 1 1   14    4   68 f   42.137   7.7566   22.367   6.8131   15.654   9.4233   29.720   9.8620   34.958   11.573   49.316   10.331 -14.35813 15.51321 
1 1 1   14    4   69 f   63.236   5.7356   46.341   7.1931   52.460   10.190   40.263   10.155   68.041   7.4879   58.431   8.6901 9.610767 11.47115 
1 1 1   14    4   70 o   32.879   10.299   13.147   13.412   22.368   20.406   6.1331   17.797   36.248   15.589   29.509   13.464 6.739075 20.59835 
1 1 1   14    4   71 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    4   72 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    5    0 o   50.485   5.9813   31.030   4.6026   37.605   5.7777   19.612   7.6139   60.670   4.8212   40.299   10.948 0.000000 0.000000 
1 1 1   14    5    1 o  120.879   1.5764  146.139   3.8088  141.620   5.2782  151.050   5.5017  118.932   2.2190  122.826   2.2396 -3.894424 3.152744 
1 1 1   14    5    2 o  100.504   1.8457  100.188   3.6587  106.963   5.7431   95.560   4.7467  103.325   2.7792   97.684   2.4296 5.640884 3.691430 
1 1 1   14    5    3 o   76.631   2.0070   58.845   3.0748   59.025   4.2941   58.655   4.4049   76.753   2.7973   76.508   2.8787 0.2453613 4.013991 
1 1 1   14    5    4 o   59.660   2.5019   35.754   2.9808   37.596   4.1872   33.861   4.2444   61.227   3.4194   58.094   3.6530 3.133320 5.003723 
1 1 1   14    5    5 f   81.693   1.9027   66.847   3.1060   70.700   4.4296   63.121   4.3563   84.011   2.6363   79.374   2.7441 4.636513 3.805322 
1 1 1   14    5    6 f   38.555   3.7344   14.996   2.8740   15.591   3.9963   14.359   4.1361   39.359   5.0768   37.752   5.4781 1.606995 7.468799 
1 1 1   14    5    7 o   41.143   3.4740   17.026   2.8583   17.278   4.0747   16.782   4.0106   41.442   4.9162   40.843   4.9098 0.5992928 6.947982 
1 1 1   14    5    8 o   59.241   2.8080   34.986   3.3146   38.274   4.9529   32.318   4.4608   61.742   4.0109   56.740   3.9309 5.002254 5.616009 
1 1 1   14    5    9 o  164.060   1.5970  269.451   5.2393  266.985   7.3296  272.027   7.4920  163.294   2.2443  164.826   2.2727 -1.532089 3.194065 
1 1 1   14    5   10 o   43.809   4.0517   20.355   3.2999   14.284   4.8149   25.732   4.5316   37.018   6.7539   50.601   4.4778 -13.58263 8.103464 
1 1 1   14    5   11 o   40.481   4.2081   16.586   3.3951   17.808   4.7425   15.300   4.8625   42.034   5.6413   38.928   6.2455 3.106125 8.416118 
1 1 1   14    5   12 o  155.128   1.5761  240.867   4.8890  244.735   6.9982  237.180   6.8329  156.343   2.2381  153.913   2.2197 2.430725 3.152186 
1 1 1   14    5   13 o   77.390   2.0092   60.017   3.1095   59.070   4.4003   60.961   4.3947   76.779   2.8655   78.001   2.8171 -1.222267 4.018391 
1 1 1   14    5   14 o  120.163   1.5661  144.460   3.7623  149.238   5.4066  139.974   5.2389  122.088   2.2142  118.238   2.2154 3.849777 3.132208 
1 1 1   14    5   15 o  134.357   1.5402  180.725   4.1385  182.384   5.8763  179.092   5.8295  134.968   2.1769  133.745   2.1793 1.223801 3.080337 
1 1 1   14    5   16 o   54.330   2.8891   30.138   3.0753   32.741   4.0772   26.701   4.6841   57.126   3.5686   51.535   4.5446 5.590633 5.778227 
1 1 1   14    5   17 o   63.752   2.3502   40.877   2.9846   45.009   4.2160   36.725   4.2257   67.001   3.1462   60.504   3.4921 6.497311 4.700356 
1 1 1   14    5   18 f   54.337   2.7033   29.757   2.9128   34.555   4.1502   25.101   4.0889   58.685   3.5360   49.989   4.0899 8.696278 5.406545 
1 1 1   14    5   19 o   22.657   5.2191   4.8525   2.8137   6.8879   3.9705   2.7995   3.9878   25.738   7.3479   19.576   7.4138 6.161728 10.43823 
1 1 1   14    5   20 o   53.484   2.7161   28.788   2.8951   26.025   4.0974   31.542   4.0910   50.905   4.0246   56.063   3.6486 -5.157753 5.432293 
1 1 1   14    5   21 o  120.192   1.5885  144.667   3.8170  139.398   5.3785  150.013   5.4180  117.985   2.2793  122.400   2.2132 -4.414772 3.177042 
1 1 1   14    5   22 o   74.755   2.1474   55.919   3.2076   53.192   4.4279   58.931   4.6530   72.841   3.0395   76.670   3.0344 -3.829315 4.294897 
1 1 1   14    5   23 o  107.444   1.6443  115.632   3.5330  114.800   5.0265  116.444   4.9668  107.061   2.3475  107.828   2.3031 -0.7671509 3.288646 
1 1 1   14    5   24 o   57.168   2.5473   32.805   2.9094   34.869   4.1510   30.813   4.0790   58.940   3.5213   55.397   3.6816 3.543411 5.094514 
1 1 1   14    5   25 o   74.610   2.0398   55.861   3.0405   58.589   4.2886   53.103   4.3113   76.449   2.8049   72.771   2.9623 3.677681 4.079503 
1 1 1   14    5   26 o   88.039   1.7880   77.650   3.1478   79.250   4.4929   76.107   4.4116   88.930   2.5261   87.149   2.5311 1.781487 3.575928 
1 1 1   14    5   27 o   45.646   3.1617   20.954   2.8600   24.951   4.1506   17.341   3.9464   49.806   4.1668   41.486   4.7563 8.320114 6.323346 
1 1 1   14    5   28 o   19.446   5.2048   2.6381   2.8361   1.2557   4.0335   3.9897   3.9885   17.711   7.2161   21.180   7.5024 -3.468494 10.40954 
1 1 1   14    5   29 o   21.629   5.0113   3.8589   2.8172   7.6538   3.9707   0.0121   3.9977   26.952   7.2193   16.306   6.9522 10.64530 10.02254 
1 1 1   14    5   30 o   82.452   1.8677   68.158   3.0795   68.260   4.3239   68.052   4.3869   82.517   2.6200   82.387   2.6623 0.1293182 3.735302 
1 1 1   14    5   31 f  115.460   1.6157  133.572   3.7309  133.928   5.2747  133.216   5.2779  115.614   2.2812  115.306   2.2887 0.3084641 3.231353 
1 1 1   14    5   32 o  107.483   1.6601  115.347   3.5612  126.104   5.2062  105.888   4.8821  112.178   2.3205  102.788   2.3748 9.389503 3.320299 
1 1 1   14    5   33 o  172.213   1.6547  297.228   5.6992  295.813   8.0205  298.671   8.0998  171.800   2.3342  172.626   2.3461 -0.8259277 3.309487 
1 1 1   14    5   34 o  141.961   1.5982  201.877   4.5365  206.428   6.5095  197.579   6.3256  143.515   2.2679  140.408   2.2526 3.107407 3.196469 
1 1 1   14    5   35 o   84.892   1.9163   72.226   3.2470   78.913   4.6761   66.000   4.5120   88.690   2.6362   81.095   2.7819 7.595032 3.832619 
1 1 1   14    5   36 o   93.622   1.7838   87.950   3.3387   90.841   4.7203   85.057   4.7228   95.167   2.4800   92.078   2.5646 3.089134 3.567597 
1 1 1   14    5   37 o   45.429   3.2104   20.890   2.9094   22.533   4.1057   19.233   4.1234   47.246   4.3451   43.612   4.7273 3.633568 6.420833 
1 1 1   14    5   38 o   48.616   3.0636   24.026   2.9540   27.177   4.1390   20.755   4.2172   51.923   3.9857   45.310   4.6538 6.612717 6.127272 
1 1 1   14    5   39 o   22.851   5.3823   5.1421   2.8816   5.3404   4.0185   4.9321   4.1342   23.113   7.5575   22.589   7.6655 0.5235977 10.76452 
1 1 1   14    5   40 o   81.917   1.9877   67.418   3.2553   64.995   4.5743   69.904   4.6337   80.421   2.8440   83.412   2.7776 -2.990738 3.975325 
1 1 1   14    5   41 o   28.750   5.1491   8.8716   2.9631   8.9229   4.0867   8.8148   4.3026   28.847   7.1178   28.654   7.4425 0.1934109 10.29823 
1 1 1   14    5   42 o   79.305   2.0686   63.236   3.2809   62.841   4.6139   63.640   4.6662   79.055   2.9182   79.554   2.9327 -0.4990387 4.137225 
1 1 1   14    5   43 o   95.684   1.8382   92.064   3.5141   96.141   4.9465   87.910   4.9933   97.837   2.5279   93.531   2.6693 4.305588 3.676382 
1 1 1   14    5   44 o   28.149   5.2653   8.5311   3.0168   7.7128   4.2020   9.4016   4.3340   26.803   7.5295   29.496   7.3619 -2.693657 10.53052 
1 1 1   14    5   45 o   81.592   2.0530   66.953   3.3480   63.960   4.6486   70.178   4.8259   79.697   2.9164   83.486   2.8902 -3.789085 4.105938 
1 1 1   14    5   46 o  106.554   1.7942  114.184   3.8234  114.457   5.3825  113.906   5.4320  106.686   2.5226  106.422   2.5521 0.2640152 3.588397 
1 1 1   14    5   47 o   42.308   3.7671   18.376   3.1771   16.482   4.4340   20.374   4.5545   40.023   5.5393   44.592   5.1068 -4.569042 7.534142 
1 1 1   14    5   48 o   76.163   2.2791   58.687   3.4679   60.631   4.8499   56.654   4.9606   77.477   3.1299   74.848   3.3138 2.629181 4.558208 
1 1 1   14    5   49 o   70.904   2.4160   50.922   3.4193   51.028   4.6934   50.802   4.9915   71.011   3.3047   70.797   3.5252 0.2147141 4.832000 
1 1 1   14    5   50 o   23.454   5.7541   5.4908   3.3226   6.5339   4.6367   4.3897   4.7637   24.854   8.1179   22.054   8.1572 2.799774 11.50825 
1 1 1   14    5   51 o   37.338   4.7562   15.361   3.3800   19.950   4.7153   10.512   4.8475   43.928   5.3671   30.748   7.8536 13.17970 9.512317 
1 1 1   14    5   52 o   40.542   4.4503   17.615   3.4576   21.337   4.9124   13.961   4.8676   45.356   5.4153   35.727   7.0635 9.629524 8.900499 
1 1 1   14    5   53 o   49.382   3.5981   25.216   3.5535   25.486   5.0333   24.947   5.0176   49.652   5.0686   49.112   5.1084 0.5403404 7.196288 
1 1 1   14    5   54 o   77.223   2.4125   60.654   3.7183   63.353   5.1776   57.779   5.3432   79.046   3.2751   75.400   3.5432 3.646103 4.824984 
1 1 1   14    5   55 o   41.921   4.1910   18.444   3.5116   17.872   4.9918   19.005   4.9409   41.234   6.0529   42.608   5.7982 -1.373325 8.381923 
1 1 1   14    5   56 o   65.074   2.7797   43.323   3.6171   43.641   5.0839   42.997   5.1475   65.331   3.8909   64.817   3.9708 0.5133667 5.559347 
1 1 1   14    5   57 o   20.138   5.6481   2.9187   3.3950   3.3035   4.6669   2.4861   4.9479   20.414   7.9455   19.861   8.0295 0.5537033 11.29620 
1 1 1   14    5   58 o   21.989   5.7797   4.4179   3.4137   5.1700   4.8455   3.6768   4.8102   22.934   8.2545   21.044   8.0921 1.889338 11.55943 
1 1 1   14    5   59 o   26.524   5.8215   7.8500   3.4083   8.0081   4.8252   7.6925   4.8150   26.754   8.2237   26.293   8.2420 0.4611244 11.64303 
1 1 1   14    5   60 o   17.978   5.4160   0.7579   3.4316   1.3802   4.7488   0.0779   4.9645   18.407   7.6991   17.549   7.6196 0.8577347 10.83208 
1 1 1   14    5   61 o   16.239   5.1511  -1.4005   3.4753  -1.7792   4.8267  -0.9928   5.0080   15.790   7.1442   16.688   7.4228 -0.8974457 10.30229 
1 1 1   14    5   62 o   40.906   4.6927   17.947   3.8387   17.740   5.3793   18.162   5.4797   40.676   6.6124   41.136   6.6605 -0.4605904 9.385410 
1 1 1   14    5   63 o   44.396   4.6608   21.088   4.1311   19.635   5.8193   22.563   5.8654   42.759   6.8048   46.033   6.3709 -3.274212 9.321668 
1 1 1   14    5   64 o   35.892   6.6994   15.955   5.0469   10.975   7.7467   19.628   6.6523   30.449   10.487   41.335   8.3392 -10.88586 13.39884 
1 1 1   14    5   65 o   19.224   6.3162  -4.7230   5.8756  -5.7840   8.1047  -3.5476   8.5304   18.423   8.6428   20.026   9.2130 -1.602524 12.63242 
1 1 1   14    5   66 o   29.141   7.8366   9.4317   6.3112   8.0691   8.6231   11.004   9.2619   27.740   10.800   30.543   11.359 -2.803263 15.67327 
1 1 1   14    5   67 o   35.739   8.0302   16.278   6.6396   20.507   9.3198   11.920   9.4614   40.075   11.199   31.403   11.512 8.671631 16.06048 
1 1 1   14    5   68 o   25.016   7.5532   4.8336   6.6921   3.6548   9.3048   6.0967   9.6317   24.120   10.451   25.911   10.908 -1.791250 15.10647 
1 1 1   14    5   69 o   27.834   9.2860  -0.4033   13.415  -2.2374   19.872   1.1324   18.184   27.715   13.181   27.954   13.084 -0.2389202 18.57200 
1 1 1   14    5   70 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    5   71 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    6    0 o  163.804   2.2831  268.997   7.4712  269.826   10.452  268.130   10.683  164.068   3.1879  163.541   3.2692 0.000000 0.000000 
1 1 1   14    6    1 o  155.739   1.7146  242.709   5.2646  241.767   6.8825  244.036   8.1732  155.394   2.2145  156.084   2.6182 -0.6897888 3.429174 
1 1 1   14    6    2 o  157.284   1.8243  246.316   5.7175  231.298   7.6927  264.851   8.5462  151.964   2.5311  162.603   2.6279 -10.63925 3.648613 
1 1 1   14    6    3 o  160.541   1.5938  258.055   5.1170  257.744   7.1906  258.374   7.2835  160.444   2.2408  160.637   2.2671 -0.1933899 3.187622 
1 1 1   14    6    4 o   69.051   2.4531   48.722   3.3122   42.640   5.0537   53.301   4.3853   65.178   3.8769   72.925   3.0067 -7.747429 4.906172 
1 1 1   14    6    5 o   31.716   4.6971   10.501   2.9433   7.4946   4.1547   13.529   4.1702   26.798   7.4737   36.634   5.6917 -9.836184 9.394234 
1 1 1   14    6    6 o   79.180   1.9500   62.948   3.0800   58.041   4.3736   67.776   4.3382   76.106   2.8734   82.254   2.6371 -6.148445 3.900048 
1 1 1   14    6    7 o  103.003   1.6963  106.205   3.4936  109.834   4.9935  102.726   4.8894  104.727   2.3841  101.279   2.4138 3.447647 3.392699 
1 1 1   14    6    8 o  168.276   1.6218  283.522   5.4578  280.864   7.6732  286.245   7.7647  167.478   2.2908  169.074   2.2962 -1.596008 3.243547 
1 1 1   14    6    9 o  104.647   2.1432  111.575   4.4033   97.831   6.6352  122.391   5.8862   98.766   3.3591  110.529   2.6627 -11.76352 4.286425 
1 1 1   14    6   10 o  111.717   1.6393  124.902   3.6615  128.462   5.2578  121.550   5.1019  113.261   2.3211  110.173   2.3154 3.088440 3.278506 
1 1 1   14    6   11 o  136.614   1.6819  187.620   4.5695  194.696   6.2142  179.291   6.7427  139.442   2.2282  133.787   2.5199 5.654663 3.363805 
1 1 1   14    6   12 o  164.979   1.6077  272.502   5.3041  269.106   7.4314  276.028   7.5728  163.932   2.2666  166.025   2.2806 -2.093384 3.215380 
1 1 1   14    6   13 o   88.383   1.8528   77.746   3.2583   67.515   4.4305   89.796   4.8084   82.088   2.6987   94.679   2.5393 -12.59110 3.705530 
1 1 1   14    6   14 o   41.582   3.5243   17.403   2.9304   17.885   4.1686   16.933   4.1202   42.153   4.9446   41.011   5.0233 1.142193 7.048556 
1 1 1   14    6   15 o   89.468   2.0481   80.188   3.6638   77.832   5.1239   82.653   5.2409   88.123   2.9072   90.812   2.8856 -2.689636 4.096154 
1 1 1   14    6   16 o  154.400   1.5864  238.714   4.8988  240.664   6.9372  236.773   6.9188  155.030   2.2374  153.770   2.2497 1.259445 3.172852 
1 1 1   14    6   17 o   53.145   3.1447   29.727   3.1848   22.415   4.9026   35.066   4.1892   47.174   5.1964   59.117   3.5431 -11.94332 6.289335 
1 1 1   14    6   18 o   96.322   1.7339   92.773   3.3371   98.299   4.8277   87.717   4.6180   99.065   2.4366   93.579   2.4674 5.486031 3.467752 
1 1 1   14    6   19 f   47.100   3.1409   22.392   2.9262   26.657   4.1934   18.345   4.0853   51.509   4.0706   42.692   4.7846 8.816505 6.281847 
1 1 1   14    6   20 o   74.751   2.0749   56.028   3.0999   55.785   4.4602   56.254   4.3114   74.590   2.9898   74.911   2.8777 -0.3203888 4.149727 
1 1 1   14    6   21 o   36.195   4.2513   13.707   2.9223   9.7303   4.1069   17.785   4.1591   30.377   6.9133   42.013   4.9498 -11.63553 8.502575 
1 1 1   14    6   22 o  103.605   1.6918  107.529   3.5044  107.861   5.0274  107.215   4.8875  103.758   2.4226  103.452   2.3622 0.3065338 3.383665 
1 1 1   14    6   23 o   66.265   2.2976   44.065   3.0403   47.338   4.3374   40.904   4.2629   68.690   3.1572   63.839   3.3388 4.850849 4.595182 
1 1 1   14    6   24 o   69.020   2.1803   47.789   3.0096   47.947   4.2653   47.631   4.2473   69.134   3.0848   68.905   3.0820 0.2281342 4.360569 
1 1 1   14    6   25 o   70.815   2.1536   50.321   3.0454   53.997   4.3374   46.748   4.2769   73.372   2.9557   68.257   3.1329 5.115196 4.307157 
1 1 1   14    6   26 o   79.081   1.9307   62.727   3.0502   66.477   4.3316   59.039   4.2959   81.432   2.6596   76.731   2.7993 4.700882 3.861338 
1 1 1   14    6   27 o  104.226   1.6724  108.834   3.4859  110.454   4.9660  107.260   4.8943  104.990   2.3650  103.461   2.3653 1.529419 3.344822 
1 1 1   14    6   28 o  116.716   1.6110  136.499   3.7604  135.029   5.3269  137.959   5.3092  116.088   2.2943  117.343   2.2622 -1.255737 3.222073 
1 1 1   14    6   29 o   81.535   1.9131   66.664   3.1180   69.608   4.4369   63.791   4.3827   83.317   2.6626   79.753   2.7477 3.564430 3.826141 
1 1 1   14    6   30 f   54.021   2.6755   29.337   2.8855   27.023   4.0286   31.775   4.1350   51.826   3.8867   56.216   3.6778 -4.390110 5.350913 
1 1 1   14    6   31 o   55.121   2.6808   30.755   2.9262   25.776   4.1319   35.765   4.1447   50.591   4.0837   59.651   3.4742 -9.060017 5.361552 
1 1 1   14    6   32 o   64.559   2.3210   41.853   2.9958   43.003   4.3064   40.775   4.1701   65.417   3.2915   63.701   3.2732 1.715839 4.641950 
1 1 1   14    6   33 o   39.217   3.6703   15.602   2.8684   17.225   4.0772   14.011   4.0361   41.263   4.9405   37.170   5.4292 4.092770 7.340622 
1 1 1   14    6   34 o   25.528   5.3235   6.8242   2.9035   6.6318   4.1961   7.0008   4.0217   25.265   7.6496   25.791   7.4055 -0.5261993 10.64694 
1 1 1   14    6   35 o   57.385   2.5931   33.145   2.9746   34.633   4.2403   31.704   4.1739   58.658   3.6144   56.112   3.7192 2.546196 5.186200 
1 1 1   14    6   36 o   26.697   5.1802   7.5543   2.8520   7.1441   4.0105   7.9739   4.0564   26.012   7.3717   27.382   7.2797 -1.370152 10.36034 
1 1 1   14    6   37 o   67.124   2.2570   45.299   3.0296   46.183   4.3262   44.449   4.2440   67.766   3.1920   66.482   3.1918 1.283905 4.514044 
1 1 1   14    6   38 f   33.756   4.4174   11.884   2.9148   12.464   4.0644   11.271   4.1824   34.941   5.8161   32.571   6.6505 2.370224 8.834897 
1 1 1   14    6   39 o   24.698   5.3605   6.3409   2.9274   7.3967   4.1136   5.2577   4.1668   26.360   7.4644   23.037   7.6956 3.323023 10.72100 
1 1 1   14    6   40 o   46.590   3.1943   22.002   2.9737   23.168   4.2154   20.848   4.1955   47.834   4.4063   45.347   4.6260 2.486954 6.388664 
1 1 1   14    6   41 o   68.284   2.2923   46.931   3.1291   45.013   4.3658   48.958   4.4870   66.847   3.2656   69.722   3.2178 -2.875137 4.584526 
1 1 1   14    6   42 o   40.408   3.7975   16.688   3.0672   16.066   4.3414   17.308   4.3340   39.639   5.4762   41.177   5.2626 -1.538197 7.594992 
1 1 1   14    6   43 o   46.460   3.3480   21.981   3.1083   21.995   4.3088   21.965   4.4881   46.494   4.6338   46.427   4.8335 0.6657410E-01 6.695915 
1 1 1   14    6   44 f   60.418   2.6828   36.952   3.2414   36.230   4.5440   37.701   4.6251   59.816   3.7983   61.021   3.7898 -1.204376 5.365611 
1 1 1   14    6   45 o   25.222   5.4933   6.6527   3.1100   4.7827   4.3325   8.6405   4.4670   22.291   7.8270   28.153   7.7099 -5.861490 10.98652 
1 1 1   14    6   46 o   67.678   2.4795   46.364   3.3530   49.101   4.7829   43.718   4.7019   69.659   3.4331   65.697   3.5785 3.962494 4.958955 
1 1 1   14    6   47 o   48.648   3.4353   24.578   3.2804   29.628   4.6144   19.418   4.6644   53.901   4.2804   43.394   5.3744 10.50645 6.870669 
1 1 1   14    6   48 o   37.497   4.4721   14.880   3.2838   14.267   4.6237   15.504   4.6646   36.400   6.5935   38.593   6.0434 -2.192352 8.944111 
1 1 1   14    6   49 o   73.341   2.4310   54.489   3.5638   51.963   4.9769   57.147   5.1056   71.587   3.4761   75.095   3.3994 -3.508789 4.862041 
1 1 1   14    6   50 o   33.030   5.3057   12.062   3.4243   11.776   4.7520   12.371   4.9388   32.638   7.4424   33.423   7.5637 -0.7854385 10.61130 
1 1 1   14    6   51 o   79.837   2.3672   64.676   3.7797   64.452   5.3219   64.904   5.3689   79.701   3.3387   79.974   3.3567 -0.2730179 4.734355 
1 1 1   14    6   52 o   24.065   5.9053   5.9280   3.4797   5.4295   4.8260   6.4678   5.0220   23.311   8.2531   24.818   8.4485 -1.506495 11.81062 
1 1 1   14    6   53 o   79.008   2.3728   63.364   3.7493   63.219   5.2920   63.511   5.3128   78.918   3.3528   79.098   3.3583 -0.1798477 4.745525 
1 1 1   14    6   54 o   46.746   3.8022   22.795   3.5421   20.500   4.9748   25.154   5.0445   44.271   5.6186   49.222   5.1242 -4.951183 7.604342 
1 1 1   14    6   55 o   28.706   5.6676   9.2444   3.4009   7.6875   4.6812   10.985   4.9492   26.267   8.1053   31.145   7.9240 -4.877439 11.33519 
1 1 1   14    6   56 o   89.916   2.1487   81.877   3.8632   79.610   5.4279   84.205   5.4997   88.646   3.0615   91.187   3.0156 -2.540146 4.297347 
1 1 1   14    6   57 o   65.705   2.7896   44.110   3.6648   42.645   5.1407   45.625   5.2259   64.582   3.9799   66.827   3.9100 -2.244324 5.579263 
1 1 1   14    6   58 o   41.754   4.2203   18.356   3.5216   17.939   4.8686   18.814   5.1002   41.282   5.8967   42.226   6.0391 -0.9442558 8.440507 
1 1 1   14    6   59 o   77.745   2.4550   61.580   3.8163   61.059   5.3279   62.130   5.4689   77.420   3.4409   78.070   3.5026 -0.6504059 4.909971 
1 1 1   14    6   60 o   58.593   3.3385   35.761   3.8817   41.008   5.5185   30.622   5.4611   63.013   4.3789   54.173   5.0405 8.840309 6.676904 
1 1 1   14    6   61 o   55.420   3.7615   32.185   4.1551   34.752   5.8360   29.547   5.9172   57.785   5.0497   53.055   5.5765 4.730453 7.523099 
1 1 1   14    6   62 o   28.415   6.2253   8.4531   4.4709   15.218   6.3286   1.7135   6.3169   36.112   8.8251   20.718   8.7827 15.39420 12.45062 
1 1 1   14    6   63 o   28.608   6.9074   9.3191   4.8247   11.750   6.8362   6.9065   6.8101   31.339   9.8201   25.878   9.7168 5.461378 13.81486 
1 1 1   14    6   64 o   40.741   7.0531   20.428   5.7948   24.735   8.0339   15.756   8.3665   45.968   9.0611   35.514   10.811 10.45399 14.10627 
1 1 1   14    6   65 o   27.614   7.5274   8.0187   5.8946   9.2718   8.3045   6.7464   8.3681   28.720   10.741   26.509   10.549 2.211222 15.05485 
1 1 1   14    6   66 o   31.729   7.6129   12.234   5.9494   16.260   8.4466   8.2693   8.3812   35.771   10.858   27.686   10.674 8.084564 15.22581 
1 1 1   14    6   67 o   59.081   5.5880   40.273   6.5993   39.493   9.1561   41.117   9.5202   58.572   7.8161   59.590   7.9882 -1.017509 11.17593 
1 1 1   14    6   68 o   26.392   8.8843  -5.1165   13.011  -9.0152   18.611  -1.3893   18.197   25.484   12.283   27.300   12.840 -1.816393 17.76870 
1 1 1   14    6   69 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    6   70 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    7    0 o  234.602   2.7790  550.540   13.010  527.172   17.796  577.365   19.067  229.272   3.8836  239.932   3.9760 0.000000 0.000000 
1 1 1   14    7    1 o  192.771   1.7325  372.189   6.6788  371.110   9.3798  373.298   9.5120  192.489   2.4365  193.052   2.4636 -0.5633087 3.464909 
1 1 1   14    7    2 o  171.176   1.6339  293.352   5.5922  290.104   7.8034  296.781   8.0180  170.205   2.2923  172.148   2.3288 -1.943649 3.267752 
1 1 1   14    7    3 o   90.827   2.2168   71.497   3.7424  121.226   6.9934   51.541   4.4301  109.954   3.1802   71.700   3.0893 38.25341 4.433654 
1 1 1   14    7    4 o   73.697   2.1180   54.594   3.1064   48.194   4.3801   61.070   4.4063   69.330   3.1589   78.064   2.8222 -8.734451 4.235990 
1 1 1   14    7    5 o  117.956   1.6030  139.401   3.7794  136.726   5.4083  141.954   5.2837  116.846   2.3143  119.066   2.2188 -2.219833 3.206090 
1 1 1   14    7    6 o   96.927   1.7639   94.066   3.4181   90.436   4.7851   97.848   4.8842   95.017   2.5180   98.837   2.4708 -3.820244 3.527785 
1 1 1   14    7    7 f  110.630   1.6575  122.544   3.6669  124.936   5.2264  120.225   5.1461  111.693   2.3396  109.566   2.3484 2.126701 3.314954 
1 1 1   14    7    8 o  109.854   1.6563  120.856   3.6389  120.780   5.1220  120.933   5.1708  109.820   2.3320  109.888   2.3528 -0.6773376E-01 3.312655 
1 1 1   14    7    9 o   72.752   2.1027   53.029   3.0587   54.109   4.3895   52.009   4.2644   73.471   2.9872   72.033   2.9600 1.438637 4.205400 
1 1 1   14    7   10 o   58.927   2.5065   34.861   2.9502   32.690   4.1575   37.062   4.1869   57.073   3.6423   60.782   3.4442 -3.708736 5.012914 
1 1 1   14    7   11 o   45.715   3.2563   20.978   2.9534   17.555   4.0682   24.794   4.2945   41.763   4.8706   49.667   4.3234 -7.903698 6.512623 
1 1 1   14    7   12 o   45.259   3.3139   20.662   2.9908   19.018   4.2580   22.264   4.2018   43.464   4.8983   47.054   4.4649 -3.589458 6.627864 
1 1 1   14    7   13 o  125.951   1.5766  158.909   3.9702  154.945   5.6298  162.830   5.5996  124.386   2.2631  127.517   2.1957 -3.130920 3.153141 
1 1 1   14    7   14 o  167.802   1.6251  281.772   5.4512  274.189   7.5674  289.951   7.8591  165.459   2.2868  170.145   2.3095 -4.686661 3.250127 
1 1 1   14    7   15 o  116.244   1.6169  135.321   3.7587  133.002   5.2796  137.705   5.3524  115.234   2.2908  117.255   2.2824 -2.020317 3.233738 
1 1 1   14    7   16 o  108.282   1.6278  116.751   3.5146  127.452   5.2155  107.848   4.7570  112.800   2.3118  103.764   2.2922 9.035622 3.255575 
1 1 1   14    7   17 o  108.634   1.6408  117.981   3.5611  111.110   4.9195  125.544   5.1616  105.316   2.3356  111.951   2.3053 -6.634438 3.281641 
1 1 1   14    7   18 o  111.752   1.7314  123.405   3.8149  115.566   4.9324  135.076   6.0185  107.409   2.2961  116.094   2.5921 -8.685631 3.462785 
1 1 1   14    7   19 o  128.622   1.5604  165.629   4.0129  160.171   5.6136  171.331   5.7385  126.455   2.2196  130.789   2.1938 -4.333603 3.120829 
1 1 1   14    7   20 o  103.993   1.8016  109.299   3.7145   98.622   5.4434  118.603   5.0813   99.182   2.7442  108.804   2.3351 -9.622429 3.603195 
1 1 1   14    7   21 o   94.092   1.7691   88.436   3.3233   95.853   4.8502   81.873   4.5626   97.800   2.4796   90.384   2.5240 7.416565 3.538253 
1 1 1   14    7   22 o   71.773   2.1543   51.714   3.0837   46.783   4.3222   56.826   4.4008   68.277   3.1652   75.269   2.9234 -6.991959 4.308676 
1 1 1   14    7   23 o   66.248   2.2557   44.057   2.9882   43.450   4.2436   44.654   4.2085   65.793   3.2250   66.703   3.1546 -0.9104843 4.511343 
1 1 1   14    7   24 o   64.977   2.4932   41.419   3.1934   33.160   4.1947   52.804   4.9251   57.443   3.6512   72.511   3.3961 -15.06840 4.986426 
1 1 1   14    7   25 o   86.019   1.8437   74.203   3.1711   73.133   4.5152   75.245   4.4546   85.404   2.6435   86.635   2.5709 -1.230873 3.687468 
1 1 1   14    7   26 o   31.561   5.0940   10.297   3.1040   12.190   4.9213   9.0456   4.0000   33.898   7.4605   29.224   6.9381 4.674292 10.18805 
1 1 1   14    7   27 o   76.665   1.9749   58.970   3.0257   62.065   4.3032   55.943   4.2553   78.660   2.7353   74.670   2.8494 3.989914 3.949784 
1 1 1   14    7   28 o   38.577   3.6483   15.038   2.8082   16.506   4.0412   13.666   3.9050   40.410   5.0003   36.744   5.3139 3.666084 7.296577 
1 1 1   14    7   29 o   43.548   3.7951   20.167   3.1265   15.498   4.9308   23.307   4.0432   39.013   6.3194   48.083   4.2044 -9.070332 7.590252 
1 1 1   14    7   30 o  145.817   1.5683  213.126   4.5735  212.652   6.4481  213.605   6.4879  145.654   2.2135  145.979   2.2222 -0.3246613 3.136513 
1 1 1   14    7   31 o   94.709   1.8910   89.852   3.5214   90.913   5.5248   89.126   4.5699   95.149   2.9032   94.269   2.4239 0.8804321 3.782042 
1 1 1   14    7   32 o  175.650   1.6637  309.387   5.8446  307.315   8.2616  311.463   8.2693  175.060   2.3597  176.240   2.3460 -1.180435 3.327450 
1 1 1   14    7   33 o   79.448   1.9533   63.256   3.1000   61.227   4.2601   65.539   4.5195   78.100   2.7274   80.796   2.7968 -2.695679 3.906520 
1 1 1   14    7   34 o  122.387   1.5836  150.170   3.8754  151.408   5.5448  148.987   5.4187  122.878   2.2562  121.896   2.2227 0.9815521 3.167153 
1 1 1   14    7   35 o   35.769   3.9597   13.034   2.8312   13.108   4.0771   12.965   3.9345   35.858   5.6850   35.681   5.5135 0.1767464 7.919470 
1 1 1   14    7   36 o   65.301   2.2472   42.918   2.9338   44.411   4.1648   41.447   4.1334   66.434   3.1346   64.168   3.2208 2.266479 4.494305 
1 1 1   14    7   37 o   35.961   4.2776   13.830   2.8880   19.144   4.1198   8.6969   4.0495   43.441   4.7418   28.481   7.1209 14.96063 8.555203 
1 1 1   14    7   38 o   86.765   1.8586   75.608   3.2214   80.696   4.6026   70.722   4.5103   89.635   2.5674   83.895   2.6880 5.740051 3.717113 
1 1 1   14    7   39 o   91.826   1.8427   84.658   3.3820   89.056   4.8553   80.512   4.7136   94.146   2.5786   89.507   2.6331 4.638817 3.685434 
1 1 1   14    7   40 o  107.605   1.7310  116.332   3.7251  117.592   5.2694  115.073   5.2668  108.191   2.4352  107.020   2.4606 1.170334 3.461954 
1 1 1   14    7   41 o  138.075   1.6671  191.510   4.6034  194.439   6.5475  188.646   6.4735  139.120   2.3532  137.029   2.3621 2.090698 3.334181 
1 1 1   14    7   42 o   74.381   2.2377   55.800   3.3146   62.920   4.7670   49.134   4.6120   79.004   3.0170   69.758   3.3057 9.245384 4.475470 
1 1 1   14    7   43 o   57.351   2.8126   33.492   3.2047   38.140   4.5553   28.937   4.5093   61.359   3.7121   53.344   4.2266 8.014759 5.625253 
1 1 1   14    7   44 o   26.256   5.4236   7.2907   3.2278   3.7521   4.5840   10.771   4.5459   21.139   7.9651   31.373   7.3633 -10.23475 10.84719 
1 1 1   14    7   45 o   68.429   2.4975   47.545   3.4099   51.052   4.8073   43.994   4.8375   71.010   3.3849   65.847   3.6733 5.163048 4.995055 
1 1 1   14    7   46 o   45.455   3.7463   21.370   3.3839   18.532   4.7572   24.276   4.8143   42.304   5.6226   48.605   4.9524 -6.301098 7.492684 
1 1 1   14    7   47 o   91.079   2.0871   83.817   3.8006   85.845   5.3593   81.765   5.3906   92.202   2.9063   89.957   2.9962 2.244766 4.174196 
1 1 1   14    7   48 o   43.129   3.9990   19.368   3.4186   16.253   4.7678   22.663   4.9044   39.437   6.0447   46.821   5.2374 -7.383926 7.998092 
1 1 1   14    7   49 o   48.333   3.6786   24.348   3.5159   28.399   4.9718   20.296   4.9727   52.524   4.7329   44.142   5.6327 8.382080 7.357143 
1 1 1   14    7   50 o   28.927   5.6610   9.3660   3.3865   9.4892   4.7271   9.2360   4.8539   29.128   7.9107   28.726   8.0999 0.4023647 11.32203 
1 1 1   14    7   51 o   18.179   5.4267   0.5703   3.4713   2.7646   4.8819  -1.6737   4.9368   20.150   8.0452   16.209   7.2850 3.941122 10.85345 
1 1 1   14    7   52 o   21.447   5.7535   3.7851   3.4811   1.8457   4.8753   5.8024   4.9722   19.112   7.8843   23.782   8.3815 -4.669498 11.50704 
1 1 1   14    7   53 o   75.313   2.4743   57.859   3.7191   61.388   5.2210   54.224   5.2992   77.702   3.3596   72.925   3.6333 4.776833 4.948563 
1 1 1   14    7   54 o   30.824   5.7038   10.744   3.5568   10.936   5.0431   10.554   5.0171   31.100   8.0480   30.547   8.0846 0.5528145 11.40751 
1 1 1   14    7   55 o   91.841   2.1575   85.407   3.9618   83.963   5.5252   86.936   5.6838   91.048   3.0342   92.633   3.0679 -1.584412 4.314925 
1 1 1   14    7   56 o   20.947   5.6848   2.8117   3.5757  -0.7041   4.9435   6.6696   5.1784   16.900   7.4626   24.993   8.5778 -8.093281 11.36962 
1 1 1   14    7   57 o   64.878   2.9806   43.232   3.8667   42.175   5.4073   44.339   5.5314   64.064   4.2202   65.691   4.2101 -1.627350 5.961151 
1 1 1   14    7   58 o   46.743   4.2293   23.350   3.9027   27.172   5.4859   19.434   5.5531   50.898   5.3891   42.588   6.5195 8.310249 8.458528 
1 1 1   14    7   59 o   18.665   5.6555  -0.6322   3.9911  -4.7112   5.4785   3.9807   5.8260   15.093   7.0852   22.238   8.8171 -7.144755 11.31106 
1 1 1   14    7   60 o   32.772   6.4471   12.552   4.4022   10.929   6.1613   14.246   6.2922   30.615   9.2693   34.929   8.9632 -4.313873 12.89411 
1 1 1   14    7   61 o   46.342   6.3159   24.966   5.6274   24.950   8.2265   24.979   7.7148   46.103   9.2478   46.580   8.6048 -0.4768333 12.63186 
1 1 1   14    7   62 o   73.264   5.2688   62.894   7.0583   78.209   9.2438   41.478   10.931   86.304   5.3553   60.224   9.0752 26.07994 10.53751 
1 1 1   14    7   63 o   47.881   7.0997   27.990   6.7027   34.150   9.3315   21.423   9.6337   54.914   8.4964   40.847   11.377 14.06771 14.19940 
1 1 1   14    7   64 o   26.474   7.3283   6.4841   5.8340   10.161   8.1662   2.6517   8.3374   29.563   10.709   23.384   10.007 6.178715 14.65658 
1 1 1   14    7   65 o   24.934   7.1619   5.2643   5.7501   9.0360   8.1664   1.5556   8.0979   27.866   10.593   22.002   9.6417 5.864094 14.32384 
1 1 1   14    7   66 o   24.724   8.3394  -6.2425   11.582  -9.4623   16.542  -3.1463   16.222   23.936   11.547   25.512   12.035 -1.576754 16.67874 
1 1 1   14    7   67 o   32.977   9.8365   15.104   11.178   18.871   15.902   11.424   15.715   34.917   14.294   31.036   13.517 3.880766 19.67304 
1 1 1   14    7   68 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    7   69 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    8    0 o   79.170   2.9918   63.531   4.6156   62.623   7.2496   64.149   5.9854   78.598   4.6456   79.741   3.7710 0.000000 0.000000 
1 1 1   14    8    1 o   41.905   3.6604   17.724   3.0644   18.327   4.2857   17.092   4.3833   42.646   5.0248   41.165   5.3242 1.481445 7.320872 
1 1 1   14    8    2 o   26.147   5.2384   7.0010   2.9480   4.7258   4.1001   9.4362   4.2419   22.402   7.6338   29.892   7.1756 -7.489771 10.47681 
1 1 1   14    8    3 o   54.907   2.7069   30.309   2.9694   28.784   4.2084   31.821   4.1904   53.523   3.9313   56.290   3.7222 -2.766781 5.413883 
1 1 1   14    8    4 o   69.122   2.2496   47.946   3.1087   47.052   4.4298   48.814   4.3637   68.483   3.2342   69.761   3.1276 -1.278046 4.499124 
1 1 1   14    8    5 o  137.393   1.7443  187.075   4.7117  178.587   6.0667  199.977   7.4797  133.528   2.2717  141.258   2.6475 -7.729858 3.488548 
1 1 1   14    8    6 o  206.525   1.8182  427.396   7.5100  424.009   10.575  430.842   10.667  205.700   2.5705  207.351   2.5722 -1.650558 3.636462 
1 1 1   14    8    7 o  211.047   1.8404  446.365   7.7681  444.493   10.960  448.255   11.012  210.602   2.6021  211.492   2.6033 -0.8893585 3.680782 
1 1 1   14    8    8 o  104.732   1.9241  110.493   4.0045  104.190   5.9039  115.863   5.4498  101.936   2.8959  107.528   2.5341 -5.592545 3.848131 
1 1 1   14    8    9 o   47.931   3.1417   23.035   2.9842   19.012   4.0869   27.628   4.3676   43.447   4.7034   52.415   4.1664 -8.968102 6.283374 
1 1 1   14    8   10 o   72.620   2.1804   52.858   3.1526   46.320   4.3754   59.917   4.5463   67.943   3.2199   77.296   2.9409 -9.353508 4.360789 
1 1 1   14    8   11 f  124.875   1.7269  155.708   4.2782  152.182   5.6711  160.365   6.5172  123.254   2.3006  126.496   2.5761 -3.242249 3.453810 
1 1 1   14    8   12 o  192.213   1.7327  370.042   6.6593  361.601   9.3053  378.904   9.5343  189.967   2.4492  194.459   2.4515 -4.491653 3.465312 
1 1 1   14    8   13 o   99.007   2.5978   98.179   5.1347  106.765   7.4762   90.513   7.0644  103.098   3.6258   94.916   3.7214 8.182022 5.195680 
1 1 1   14    8   14 o  231.361   1.9467  536.667   9.0080  534.700   12.723  538.643   12.755  230.935   2.7547  231.786   2.7515 -0.8506622 3.893486 
1 1 1   14    8   15 o   87.865   2.3823   72.323   4.0193   50.678   5.0433  110.003   6.6542   71.033   3.5500  104.698   3.1778 -33.66557 4.764547 
1 1 1   14    8   16 o   69.255   2.7811   41.496   3.5382   25.643   4.2400   77.855   6.4213   50.482   4.1995   88.028   3.6473 -37.54657 5.562239 
1 1 1   14    8   17 o  148.030   1.5904  219.492   4.7077  213.221   6.6150  225.928   6.7011  145.886   2.2672  150.174   2.2311 -4.288498 3.180893 
1 1 1   14    8   18 o  105.520   2.0250  111.175   4.2508   96.015   5.8188  128.525   6.2247   97.828   2.9740  113.212   2.7491 -15.38316 4.049978 
1 1 1   14    8   19 f   68.493   2.2429   47.159   3.0672   45.587   4.4215   48.618   4.2585   67.382   3.2809   69.604   3.0591 -2.222260 4.485814 
1 1 1   14    8   20 o   46.569   3.1344   21.903   2.9123   23.155   4.0660   20.583   4.1733   47.954   4.2394   45.185   4.6180 2.769905 6.268868 
1 1 1   14    8   21 o  102.123   1.6699  104.474   3.4091   99.904   4.7713  109.240   4.8726   99.840   2.3895  104.406   2.3335 -4.566093 3.339871 
1 1 1   14    8   22 f   46.909   3.1491   22.252   2.9449   20.725   4.2309   23.688   4.1014   45.324   4.6674   48.494   4.2288 -3.170364 6.298221 
1 1 1   14    8   23 o   82.775   1.8921   68.841   3.1271   65.177   4.4654   72.366   4.3805   80.601   2.7701   84.949   2.5783 -4.347626 3.784292 
1 1 1   14    8   24 o   46.046   3.2334   21.835   2.8908   15.951   4.1043   27.627   4.0722   39.705   5.1685   52.387   3.8867 -12.68239 6.466838 
1 1 1   14    8   25 o   53.618   2.7103   29.152   2.8652   23.369   4.0226   35.106   4.0821   48.148   4.1774   59.088   3.4543 -10.93998 5.420551 
1 1 1   14    8   26 o   48.771   3.0011   24.002   2.9263   23.508   4.1658   24.483   4.1114   48.269   4.3152   49.274   4.1720 -1.005142 6.002237 
1 1 1   14    8   27 o   39.306   4.2647   16.774   3.0737   12.912   4.8710   19.330   3.9621   34.869   7.2277   43.743   4.5289 -8.874050 8.529363 
1 1 1   14    8   28 o  118.039   1.5496  139.498   3.6560  134.410   5.0669  145.023   5.2805  115.797   2.1878  120.281   2.1951 -4.484169 3.099186 
1 1 1   14    8   29 o  100.887   1.8474  100.060   3.6349  111.239   5.9542   93.418   4.5893  105.258   2.8284   96.516   2.3775 8.742226 3.694873 
1 1 1   14    8   30 o   33.364   4.7372   11.413   3.0122   14.254   4.7744   9.5333   3.8825   36.771   6.7437   29.958   6.6547 6.812531 9.474352 
1 1 1   14    8   31 o  150.296   1.5540  226.458   4.6705  229.962   6.6717  223.090   6.5403  151.435   2.2028  149.157   2.1924 2.278046 3.107929 
1 1 1   14    8   32 o   58.666   2.7772   34.503   3.2362   36.753   4.9290   32.798   4.2904   60.312   4.0863   57.020   3.7622 3.292522 5.554458 
1 1 1   14    8   33 o  117.474   1.5815  138.413   3.7136  139.285   5.3491  137.603   5.1596  117.825   2.2699  117.123   2.2026 0.7025528 3.162950 
1 1 1   14    8   34 o   37.359   3.7286   14.235   2.7797   13.290   3.9599   15.153   3.9028   36.108   5.4835   38.611   5.0540 -2.503189 7.457279 
1 1 1   14    8   35 o   54.738   2.6365   30.221   2.8843   30.754   4.1729   29.732   3.9911   55.194   3.7802   54.283   3.6762 0.9110641 5.273005 
1 1 1   14    8   36 o   48.521   2.9380   23.843   2.8500   23.237   4.0475   24.439   4.0138   47.899   4.2250   49.143   4.0838 -1.244110 5.876082 
1 1 1   14    8   37 o   53.900   2.7362   29.385   2.9493   29.850   4.1992   28.932   4.1433   54.321   3.8652   53.478   3.8738 0.8435249 5.472317 
1 1 1   14    8   38 o  122.654   1.6173  150.979   3.9658  155.532   5.7027  146.715   5.5189  124.442   2.2913  120.865   2.2831 3.576759 3.234578 
1 1 1   14    8   39 o   33.454   4.4776   11.790   2.9306   13.166   4.1817   10.463   4.1082   35.752   5.8482   31.156   6.7818 4.595905 8.955149 
1 1 1   14    8   40 o  119.243   1.6653  142.942   3.9704  142.016   5.6716  143.831   5.5599  118.856   2.3859  119.630   2.3238 -0.7736359 3.330578 
1 1 1   14    8   41 o   26.025   5.3951   7.3270   2.9881   7.3912   4.2274   7.2628   4.2242   26.126   7.6223   25.925   7.6373 0.2005901 10.79012 
1 1 1   14    8   42 o   28.589   5.2045   9.0303   3.0703   6.2795   4.4081   11.622   4.2789   24.420   7.9138   32.758   6.7617 -8.337791 10.40908 
1 1 1   14    8   43 o   30.863   4.9078   10.338   3.0616   13.573   4.3275   7.0955   4.3319   36.129   5.9889   25.597   7.7768 10.53199 9.815576 
1 1 1   14    8   44 o   33.968   4.8706   12.537   3.1939   12.926   4.5554   12.161   4.4794   34.520   6.8415   33.417   6.9343 1.102886 9.741180 
1 1 1   14    8   45 f   75.467   2.2734   57.628   3.4307   56.454   4.7930   58.862   4.9126   74.681   3.2090   76.253   3.2212 -1.572128 4.546867 
1 1 1   14    8   46 o   69.915   2.5087   49.663   3.5067   51.364   4.9805   47.990   4.9383   71.116   3.5017   68.713   3.5934 2.403305 5.017423 
1 1 1   14    8   47 o   41.483   4.2547   18.299   3.4034   14.978   4.7620   21.766   4.8658   37.154   6.6488   45.811   5.3107 -8.657078 8.509378 
1 1 1   14    8   48 o   19.323   5.4693   1.7628   3.3490  -0.9133   4.6439   4.6626   4.8342   16.303   7.2115   22.343   8.2248 -6.040228 10.93860 
1 1 1   14    8   49 o   37.410   4.6870   15.094   3.4080   12.963   4.8005   17.260   4.8389   34.244   7.2332   40.576   5.9628 -6.331860 9.374096 
1 1 1   14    8   50 o   54.238   3.0937   30.217   3.3543   29.458   4.6566   31.035   4.8358   53.539   4.3488   54.936   4.4013 -1.396946 6.187364 
1 1 1   14    8   51 o   50.066   3.4998   26.120   3.4715   30.050   4.9047   22.174   4.9143   54.000   4.5414   46.131   5.3265 7.869446 6.999695 
1 1 1   14    8   52 o   58.555   3.0069   35.246   3.5039   39.329   4.9678   31.205   4.9429   62.020   4.0049   55.091   4.4861 6.929924 6.013734 
1 1 1   14    8   53 o   26.901   5.7568   8.0572   3.4130   9.6257   4.7532   6.3877   4.9038   29.241   7.9287   24.561   8.3485 4.679693 11.51358 
1 1 1   14    8   54 f   69.371   2.7230   49.324   3.7438   57.712   5.3598   41.332   5.2317   75.256   3.5611   63.486   4.1203 11.76941 5.445945 
1 1 1   14    8   55 o   52.729   3.4656   28.854   3.6528   29.481   5.1231   28.206   5.2096   53.350   4.8014   52.108   4.9989 1.242222 6.931239 
1 1 1   14    8   56 o   34.202   5.3480   13.234   3.5607   13.266   4.9246   13.199   5.1543   34.325   7.3852   34.079   7.7372 0.2455101 10.69604 
1 1 1   14    8   57 o   29.975   6.1125   10.416   3.8800   11.414   5.4603   9.3974   5.5145   31.388   8.4922   28.562   8.7939 2.825956 12.22497 
1 1 1   14    8   58 o   34.578   6.1391   13.864   4.3386   9.8724   6.0754   18.018   6.1978   29.259   9.2717   39.898   8.0492 -10.63910 12.27819 
1 1 1   14    8   59 o   22.401   6.3978   3.4215   4.5600   6.0702   6.2918   0.4910   6.6182   24.712   9.3260   20.091   8.7608 4.621294 12.79555 
1 1 1   14    8   60 o   65.814   4.0946   45.815   5.3107   56.252   7.7135   36.408   7.3228   73.255   5.2649   58.373   6.2724 14.88208 8.189124 
1 1 1   14    8   61 f   25.666   7.4011   5.4855   5.9971   7.0973   8.7226   4.0406   8.2588   27.022   10.765   24.309   10.160 2.712702 14.80214 
1 1 1   14    8   62 o   64.388   4.8869   45.065   6.2911   46.177   8.8790   43.945   8.9150   65.266   6.8022   63.511   7.0185 1.755787 9.773889 
1 1 1   14    8   63 o   26.344   7.5004   6.7945   6.0719   5.9463   8.5480   7.6583   8.6266   25.636   10.485   27.052   10.728 -1.416172 15.00073 
1 1 1   14    8   64 o   32.226   9.5028   12.653   10.927   24.897   15.548   0.7020   15.361   38.237   14.593   26.216   12.177 12.02119 19.00560 
1 1 1   14    8   65 o   26.413   8.4585  -2.2147   10.466 -18.7644   15.061   13.239   14.554   20.909   10.299   31.917   13.420 -11.00742 16.91703 
1 1 1   14    8   66 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    8   67 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14    9    0 o  107.002   2.4771  114.270   5.2186  120.123   8.1499  110.202   6.7940  109.275   3.7387  104.728   3.2505 0.000000 0.000000 
1 1 1   14    9    1 o   81.791   2.2461   65.740   3.5964   73.786   5.8331   60.805   4.5678   85.723   3.4023   77.859   2.9334 7.864136 4.492289 
1 1 1   14    9    2 o  114.389   1.6757  130.958   3.8309  124.424   5.3246  137.970   5.5160  111.433   2.3892  117.345   2.3503 -5.912605 3.351429 
1 1 1   14    9    3 o  108.623   1.7137  118.240   3.7227  116.502   5.2611  119.984   5.2684  107.822   2.4397  109.424   2.4073 -1.602486 3.427441 
1 1 1   14    9    4 o   65.157   2.6788   43.005   3.4391   40.549   5.2530   44.847   4.5497   63.484   4.1372   66.830   3.4039 -3.345573 5.357567 
1 1 1   14    9    5 f   77.425   2.0877   60.168   3.2302   57.379   4.5699   62.953   4.5665   75.625   3.0214   79.224   2.8820 -3.599640 4.175492 
1 1 1   14    9    6 o   66.577   2.8882   44.710   3.8340   41.062   5.4561   48.268   5.3887   63.869   4.2713   69.286   3.8888 -5.416447 5.776388 
1 1 1   14    9    7 o  130.220   1.6398  169.922   4.2702  167.922   6.0553  171.901   6.0227  129.456   2.3387  130.985   2.2990 -1.529373 3.279510 
1 1 1   14    9    8 o  121.622   1.6529  148.051   4.0182  142.651   5.5757  153.888   5.7959  119.317   2.3365  123.927   2.3385 -4.610184 3.305706 
1 1 1   14    9    9 o  142.616   1.7719  202.747   4.9586  209.550   7.8676  198.264   6.3867  144.560   2.7212  140.672   2.2701 3.888275 3.543779 
1 1 1   14    9   10 o  146.321   1.6190  214.518   4.7379  214.413   6.6949  214.623   6.7058  146.285   2.2883  146.357   2.2909 -0.7130432E-01 3.237997 
1 1 1   14    9   11 o   58.695   3.2135   34.692   3.7704   36.256   5.4119   33.218   5.2558   59.982   4.5113   57.407   4.5777 2.574486 6.427058 
1 1 1   14    9   12 f  112.981   1.6855  127.960   3.8073  125.992   5.4236  129.872   5.3459  112.120   2.4187  113.841   2.3480 -1.720680 3.370907 
1 1 1   14    9   13 o   51.590   3.0619   27.016   3.1048   21.066   4.3433   33.234   4.4401   45.697   4.7523   57.482   3.8622 -11.78544 6.123776 
1 1 1   14    9   14 o   47.245   3.3004   22.550   3.1127   21.116   4.4243   23.956   4.3800   45.740   4.8364   48.750   4.4923 -3.009926 6.600889 
1 1 1   14    9   15 o   84.152   2.1402   71.312   3.5679   72.887   4.7603   69.295   5.3897   85.239   2.7923   83.066   3.2442 2.172882 4.280417 
1 1 1   14    9   16 o  154.122   1.7820  238.418   5.4362  239.955   7.2025  236.383   8.2869  154.730   2.3274  153.514   2.6991 1.215912 3.563970 
1 1 1   14    9   17 o  193.604   1.7633  375.651   6.8261  367.399   9.5290  384.349   9.7830  191.422   2.4890  195.786   2.4984 -4.363800 3.526636 
1 1 1   14    9   18 o  131.391   1.7861  173.400   4.6225  174.743   6.0477  171.512   7.1688  132.037   2.2901  130.744   2.7415 1.292480 3.572213 
1 1 1   14    9   19 o   61.810   2.7575   38.705   3.3609   36.974   5.1399   39.999   4.4423   60.555   4.2439   63.065   3.5220 -2.509434 5.514999 
1 1 1   14    9   20 o   57.510   2.6689   33.282   3.0689   34.060   4.4018   32.546   4.2809   58.163   3.7841   56.858   3.7646 1.304840 5.337716 
1 1 1   14    9   21 o   53.825   2.8848   29.378   3.0864   26.303   4.4368   32.260   4.2962   51.051   4.3455   56.599   3.7953 -5.547565 5.769516 
1 1 1   14    9   22 o   36.569   4.5635   13.406   3.2209   16.655   5.1422   11.309   4.1319   40.405   6.3634   32.733   6.5428 7.671665 9.126932 
1 1 1   14    9   23 o  108.786   1.6462  118.650   3.5811  115.520   5.0358  121.852   5.0936  107.332   2.3459  110.239   2.3103 -2.906837 3.292473 
1 1 1   14    9   24 o   71.216   2.4085   51.361   3.3380   49.459   5.3261   52.591   4.2837   70.073   3.8004   72.360   2.9600 -2.287285 4.817086 
1 1 1   14    9   25 o  116.381   1.6094  135.902   3.7435  131.459   5.3291  140.230   5.2596  114.495   2.3272  118.268   2.2236 -3.772682 3.218774 
1 1 1   14    9   26 o   58.815   2.6901   35.057   3.1444   37.111   4.2974   32.691   4.6130   60.710   3.5393   56.919   4.0522 3.790134 5.380275 
1 1 1   14    9   27 o   66.776   2.2670   44.807   3.0248   47.580   4.3567   42.226   4.2029   68.773   3.1674   64.779   3.2440 3.994598 4.533912 
1 1 1   14    9   28 o   41.940   3.5180   17.841   2.9487   18.455   4.2730   17.283   4.0743   42.624   5.0124   41.257   4.9378 1.366859 7.036047 
1 1 1   14    9   29 o   47.345   3.0291   22.705   2.8635   21.252   4.0553   24.149   4.0439   45.814   4.4258   48.875   4.1370 -3.060905 6.058228 
1 1 1   14    9   30 o   29.717   4.7811   9.4962   2.7936   7.7066   3.9896   11.218   3.9130   26.851   7.2565   32.583   6.2273 -5.732468 9.562238 
1 1 1   14    9   31 o   59.051   2.5073   35.382   2.9413   31.396   4.2229   39.137   4.0991   55.767   3.7862   62.336   3.2880 -6.568836 5.014601 
1 1 1   14    9   32 o   62.096   2.3686   38.979   2.9193   33.159   4.0910   45.018   4.1671   57.326   3.5682   66.866   3.1160 -9.540173 4.737236 
1 1 1   14    9   33 o   49.164   2.9347   24.548   2.8781   22.968   4.1206   26.052   4.0217   47.588   4.3294   50.740   3.9630 -3.151402 5.869364 
1 1 1   14    9   34 o   58.697   2.5089   34.758   2.9424   36.978   4.2401   32.696   4.0865   60.510   3.5037   56.885   3.5919 3.624786 5.017707 
1 1 1   14    9   35 o   17.590   5.0510   1.3511   2.8195   2.5840   3.9934   0.1257   3.9813   18.993   7.3586   16.188   6.9209 2.805143 10.10193 
1 1 1   14    9   36 o   54.847   2.7063   30.355   2.9618   33.342   4.3364   27.742   4.0548   57.376   3.7790   52.319   3.8751 5.056847 5.412689 
1 1 1   14    9   37 o   43.497   3.3195   19.314   2.8875   19.626   4.1173   19.012   4.0506   43.843   4.6955   43.152   4.6934 0.6910286 6.638939 
1 1 1   14    9   38 o   48.982   3.0874   24.386   3.0148   27.288   4.3832   21.781   4.1532   51.767   4.2335   46.197   4.4951 5.570160 6.174821 
1 1 1   14    9   39 o   80.757   2.0080   65.786   3.2410   68.996   4.6095   62.648   4.5578   82.719   2.7862   78.796   2.8922 3.922707 4.015948 
1 1 1   14    9   40 o   24.271   5.1020   5.8113   2.9711   10.216   4.2684   1.6713   4.1382   30.548   7.1127   17.993   7.3164 12.55492 10.20392 
1 1 1   14    9   41 o   21.813   5.4082   4.5949   2.9540   5.7709   4.1386   3.3736   4.2176   23.469   7.6695   20.156   7.6270 3.313183 10.81633 
1 1 1   14    9   42 o   43.285   3.5398   19.291   3.0642   19.422   4.3629   19.164   4.3045   43.425   5.0234   43.145   4.9884 0.2807236 7.079509 
1 1 1   14    9   43 o   35.222   4.5488   13.321   3.1056   10.610   4.3424   16.160   4.4434   31.028   7.1412   39.416   5.6365 -8.388365 9.097630 
1 1 1   14    9   44 o   51.129   3.1974   26.833   3.2671   28.297   4.6697   25.430   4.5726   52.516   4.4459   49.741   4.5964 2.774700 6.394768 
1 1 1   14    9   45 o   57.086   2.9116   33.327   3.3213   33.966   4.6296   32.650   4.7674   57.681   4.0131   56.492   4.2196 1.188919 5.823213 
1 1 1   14    9   46 o   56.293   3.0066   32.463   3.3836   31.675   4.8085   33.236   4.7621   55.593   4.3247   56.992   4.1779 -1.398964 6.013182 
1 1 1   14    9   47 f   67.902   2.5246   47.009   3.4240   49.004   4.7975   44.939   4.8883   69.410   3.4559   66.394   3.6812 3.016281 5.049233 
1 1 1   14    9   48 o   38.708   4.4639   16.057   3.3729   14.685   4.7205   17.489   4.8213   36.643   6.6893   40.772   5.9124 -4.128731 8.927720 
1 1 1   14    9   49 o   18.655   5.4809   1.4378   3.3904   0.4122   4.7295   2.5220   4.8628   17.517   7.5179   19.793   7.9775 -2.276064 10.96170 
1 1 1   14    9   50 o   54.417   3.1692   30.602   3.4280   33.438   4.7644   27.559   4.9359   57.144   4.1688   51.689   4.7746 5.455200 6.338362 
1 1 1   14    9   51 o   43.770   4.0687   20.210   3.5177   23.731   4.9797   16.704   4.9700   47.782   5.2109   39.758   6.2503 8.023392 8.137494 
1 1 1   14    9   52 o   17.876   5.4109   0.5905   3.4512   1.0500   4.7879   0.0935   4.9792   18.157   7.6690   17.596   7.6352 0.5607414 10.82177 
1 1 1   14    9   53 o   87.450   2.2524   77.878   3.9306   81.889   5.4822   73.636   5.6384   89.829   3.0515   85.071   3.3140 4.758141 4.504882 
1 1 1   14    9   54 o   27.561   5.9789   8.6449   3.6918   10.818   5.2108   6.4543   5.2314   30.579   8.3060   24.543   8.6023 6.036903 11.95778 
1 1 1   14    9   55 o   80.726   2.5365   66.546   4.0909   67.172   5.6734   65.868   5.9043   81.164   3.4950   80.289   3.6769 0.8747635 5.072941 
1 1 1   14    9   56 o   57.032   3.5333   33.799   4.0278   32.455   5.5879   35.252   5.8109   55.851   5.0025   58.214   4.9910 -2.362381 7.066534 
1 1 1   14    9   57 o   31.465   6.2307   11.543   4.3021   16.137   6.0907   6.9698   6.0774   37.365   8.3609   25.566   9.2403 11.79858 12.46146 
1 1 1   14    9   58 o   15.110   5.1855  -9.8628   4.8907 -12.8875   7.2285  -7.3092   6.6417   14.522   7.1530   15.697   7.5095 -1.174117 10.37105 
1 1 1   14    9   59 o   38.259   6.8857   17.787   5.3009   19.534   7.4822   16.025   7.5110   40.384   9.4264   36.133   10.040 4.250172 13.77135 
1 1 1   14    9   60 o   44.895   6.9142   24.265   6.0361   25.861   8.5428   22.675   8.5298   46.637   9.4884   43.152   10.060 3.485596 13.82844 
1 1 1   14    9   61 o   39.878   6.6004   19.457   5.9635   32.377   8.5195   7.0454   8.3504   53.418   7.9743   26.337   10.520 27.08098 13.20079 
1 1 1   14    9   62 o   21.558   7.3698 -12.7672   9.8050  -3.0576   14.047 -21.9941   13.693   24.161   11.342   18.954   9.4131 5.206562 14.73968 
1 1 1   14    9   63 o   41.440   9.8939   26.758   9.7628   30.122   14.167   23.716   13.473   43.790   14.187   39.089   13.795 4.700787 19.78778 
1 1 1   14    9   64 o   29.859   12.985   0.0000   0.0000  ?   ?    10.743   14.460  ?   ?    29.859   12.985      ?      ? 
1 1 1   14    9   65 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   10    0 o  175.455   2.4251  309.150   8.4528  307.331   12.636  310.623   11.372  174.952   3.6148  175.959   3.2338 0.000000 0.000000 
1 1 1   14   10    1 o  103.403   2.2132  101.763   4.4422  144.811   7.2176   75.515   5.6361  120.104   3.0047   86.702   3.2502 33.40169 4.426339 
1 1 1   14   10    2 o  151.057   1.6305  228.700   4.9258  225.591   6.9473  231.844   6.9852  150.023   2.3154  152.091   2.2964 -2.067657 3.261046 
1 1 1   14   10    3 o   89.457   2.3144   79.968   4.0482   58.885   5.4834  105.226   6.0018   76.524   3.5828  102.389   2.9309 -25.86519 4.628862 
1 1 1   14   10    4 o   91.693   2.0943   86.108   3.7620   72.234   5.6030   97.496   5.0764   84.789   3.3041   98.598   2.5743 -13.80898 4.188581 
1 1 1   14   10    5 o  108.751   1.9106  118.976   4.1082  120.925   5.4412  116.391   6.2655  109.818   2.4774  107.684   2.9092 2.133629 3.821108 
1 1 1   14   10    6 o  127.270   1.6328  162.294   4.1550  157.184   5.8151  167.623   5.9389  125.223   2.3219  129.318   2.2963 -4.094666 3.265572 
1 1 1   14   10    7 o   83.290   2.2819   65.465   3.6794   52.883   4.5636   88.834   6.2195   72.560   3.1447   94.021   3.3075 -21.46098 4.563875 
1 1 1   14   10    8 o  116.332   1.6699  135.664   3.8850  134.119   5.4661  137.240   5.5229  115.662   2.3630  117.001   2.3602 -1.338615 3.339754 
1 1 1   14   10    9 o  142.237   1.6264  202.772   4.6257  204.747   6.6171  200.884   6.4689  142.912   2.3151  141.562   2.2848 1.350052 3.252701 
1 1 1   14   10   10 o   87.042   1.9522   75.982   3.3949   80.937   4.8664   71.285   4.7385   89.810   2.7093   84.273   2.8114 5.536621 3.904371 
1 1 1   14   10   11 o   45.026   3.4268   20.498   3.0831   19.336   4.3234   21.701   4.3979   43.717   4.9447   46.335   4.7457 -2.618225 6.853608 
1 1 1   14   10   12 o   45.269   3.3950   20.714   3.0728   21.072   4.4150   20.378   4.2793   45.645   4.8362   44.894   4.7660 0.7513123 6.789960 
1 1 1   14   10   13 o   62.728   2.7662   39.063   3.4147   36.597   4.3949   42.819   5.4244   60.298   3.6443   65.158   4.1625 -4.859589 5.532388 
1 1 1   14   10   14 o  162.580   1.8300  263.978   5.8568  258.476   7.5995  272.027   9.1914  160.548   2.3667  164.613   2.7918 -4.065079 3.660010 
1 1 1   14   10   15 o  161.883   1.6539  262.742   5.3543  258.850   7.5246  266.735   7.6204  160.668   2.3417  163.098   2.3362 -2.429901 3.307730 
1 1 1   14   10   16 o  103.368   2.0363  108.274   4.1709  119.141   5.7335   96.058   6.0788  108.963   2.6309   97.773   3.1087 11.19003 4.072530 
1 1 1   14   10   17 o  149.963   1.6246  225.486   4.8722  221.901   6.8761  229.100   6.9047  148.763   2.3111  151.162   2.2839 -2.398376 3.249187 
1 1 1   14   10   18 o  101.175   2.1185  103.106   4.2625   89.906   5.9923  116.626   6.0645   94.576   3.1680  107.775   2.8135 -13.19960 4.236982 
1 1 1   14   10   19 o  141.308   1.6088  200.259   4.5460  197.982   6.4627  202.490   6.3958  140.509   2.2997  142.108   2.2503 -1.599228 3.217577 
1 1 1   14   10   20 o  130.245   1.8181  170.721   4.6446  167.886   7.2893  172.659   6.0263  129.283   2.8191  131.206   2.2965 -1.923035 3.636132 
1 1 1   14   10   21 o   69.870   2.5536   49.743   3.4835   46.491   5.4589   51.976   4.5245   67.858   4.0223   71.883   3.1472 -4.024704 5.107196 
1 1 1   14   10   22 o  100.287   1.8022  100.961   3.6139  101.994   5.1763   99.978   5.0478  100.784   2.5680   99.790   2.5292 0.9946365 3.604394 
1 1 1   14   10   23 o   46.956   3.6234   23.313   3.2560   29.122   4.4406   16.558   4.7885   53.672   4.1368   40.239   5.9500 13.43322 7.246732 
1 1 1   14   10   24 o   96.022   1.8471   92.744   3.5419   88.259   5.0593   97.056   4.9602   93.728   2.6989   98.317   2.5226 -4.588959 3.694260 
1 1 1   14   10   25 o   70.139   2.6493   49.873   3.6903   47.364   5.4703   51.969   4.9993   68.470   3.9946   71.809   3.4810 -3.339142 5.298542 
1 1 1   14   10   26 o  135.703   1.7231  184.751   4.6195  185.734   7.1182  184.036   6.0718  135.974   2.6175  135.433   2.2416 0.5405884 3.446186 
1 1 1   14   10   27 o   61.971   2.8249   37.933   3.4201   42.968   5.5875   34.916   4.3249   65.130   4.2895   58.811   3.6770 6.319382 5.649735 
1 1 1   14   10   28 o   72.802   2.2140   53.401   3.2226   52.876   4.6029   53.905   4.5133   72.444   3.1769   73.161   3.0845 -0.7172623 4.427938 
1 1 1   14   10   29 o   38.678   3.9180   15.336   3.0278   14.754   4.3161   15.901   4.2487   37.929   5.6896   39.427   5.3881 -1.497631 7.836065 
1 1 1   14   10   30 o   81.902   1.9946   67.606   3.2631   64.901   4.6649   70.197   4.5662   80.280   2.9054   83.525   2.7334 -3.244560 3.989125 
1 1 1   14   10   31 o   60.270   2.5266   36.720   3.0442   38.257   4.3389   35.230   4.2721   61.520   3.5264   59.019   3.6193 2.500786 5.053184 
1 1 1   14   10   32 f   26.937   5.1686   7.7590   2.9368   10.412   4.2348   5.3013   4.0763   31.010   6.9945   22.863   7.6116 8.146990 10.33724 
1 1 1   14   10   33 o   61.602   2.5122   38.728   3.0623   32.667   4.3656   44.600   4.2967   56.753   3.8462   66.451   3.2330 -9.697582 5.024437 
1 1 1   14   10   34 o   53.869   2.7743   29.553   2.9802   27.399   4.2578   31.622   4.1729   51.901   4.1019   55.837   3.7366 -3.936085 5.548678 
1 1 1   14   10   35 o   27.798   5.2347   8.4507   2.9577   8.7998   4.3407   8.1481   4.0411   28.305   7.5329   27.291   7.2708 1.013762 10.46945 
1 1 1   14   10   36 o   97.563   1.7728   95.858   3.4588   95.253   4.9232   96.447   4.8602   97.253   2.5311   97.874   2.4829 -0.6206894 3.545625 
1 1 1   14   10   37 o   30.857   5.1981   10.750   3.1644   8.5205   4.8938   12.351   4.1483   27.824   8.2278   33.891   6.3548 -6.066368 10.39618 
1 1 1   14   10   38 o   75.798   2.1303   58.069   3.2287   56.527   4.5613   59.617   4.5709   74.780   3.0498   76.817   2.9752 -2.037132 4.260620 
1 1 1   14   10   39 o   34.061   4.6513   12.825   3.0561   8.6466   4.4066   16.697   4.2420   27.940   7.6601   40.182   5.2784 -12.24200 9.302637 
1 1 1   14   10   40 o   63.679   2.4746   41.195   3.1516   41.123   4.4575   41.267   4.4566   63.623   3.5031   63.736   3.4962 -0.1130219 4.949239 
1 1 1   14   10   41 o   77.547   2.1417   60.759   3.3187   64.279   4.7990   57.534   4.5944   79.701   3.0106   75.393   3.0470 4.308624 4.283445 
1 1 1   14   10   42 o   37.689   4.2288   15.077   3.1095   16.230   4.3716   13.895   4.4240   39.510   5.5322   35.867   6.3973 3.643127 8.457536 
1 1 1   14   10   43 o   39.187   4.0617   16.042   3.1741   17.633   4.5402   14.521   4.4392   41.152   5.5164   37.222   5.9631 3.930389 8.123372 
1 1 1   14   10   44 o   56.440   2.8847   32.636   3.2503   30.195   4.5670   35.142   4.6269   54.258   4.2086   58.623   3.9463 -4.365093 5.769412 
1 1 1   14   10   45 o   56.531   2.9923   32.855   3.3749   35.464   4.7755   30.252   4.7702   58.835   4.0584   54.227   4.3983 4.608284 5.984655 
1 1 1   14   10   46 o   31.953   5.2619   11.417   3.3045   12.070   4.6565   10.755   4.6901   32.953   7.2610   30.954   7.6176 1.998541 10.52378 
1 1 1   14   10   47 o   25.517   5.8158   7.0831   3.3944   8.0061   4.7720   6.1377   4.8293   26.832   8.1643   24.201   8.2848 2.630785 11.63159 
1 1 1   14   10   48 o   18.686   5.4917   1.1262   3.4964   3.4294   4.8830  -1.2971   5.0087   20.805   8.1214   16.567   7.3946 4.238548 10.98348 
1 1 1   14   10   49 o   27.128   5.9066   8.2373   3.5166   7.4938   4.8389   9.0695   5.1193   25.983   8.2788   28.273   8.4270 -2.289219 11.81323 
1 1 1   14   10   50 o   22.255   5.8282   4.1589   3.6288   1.0767   5.0521   7.4437   5.2156   18.546   7.8577   25.965   8.6098 -7.419651 11.65640 
1 1 1   14   10   51 f   37.534   5.1441   15.754   3.7186   16.015   5.1822   15.476   5.3389   37.954   7.0902   37.114   7.4550 0.8400002 10.28823 
1 1 1   14   10   52 o   21.316   5.8297   3.2845   3.7933   6.5437   5.1380  -0.6202   5.6239   24.671   8.5368   17.960   7.9414 6.710962 11.65947 
1 1 1   14   10   53 o   23.297   6.0281   4.6543   3.8922   1.0414   5.3787   8.6258   5.6393   18.976   8.0764   27.619   8.9512 -8.643778 12.05617 
1 1 1   14   10   54 o   20.590   5.9481   2.0031   4.0410  -1.1182   5.6107   5.3673   5.8250   17.538   7.8272   23.643   8.9584 -6.105665 11.89616 
1 1 1   14   10   55 o   51.287   4.1450   28.088   4.2132   30.532   5.7807   25.318   6.1534   53.923   5.3602   48.651   6.3240 5.271862 8.290024 
1 1 1   14   10   56 o   50.558   4.3177   27.276   4.3640   27.806   6.1290   26.730   6.2153   51.114   5.9954   50.003   6.2150 1.111263 8.635418 
1 1 1   14   10   57 o   35.125   5.9611   13.395   5.0236   26.002   7.3674   2.4405   6.8678   48.488   7.5971   21.763   9.1881 26.72553 11.92214 
1 1 1   14   10   58 o   45.459   6.1477   24.300   5.3528   21.370   8.2603   26.422   7.0281   41.807   9.9990   49.111   7.1553 -7.303955 12.29544 
1 1 1   14   10   59 o   39.320   7.4872   20.092   6.0045   22.547   8.9571   18.089   8.0920   41.430   10.728   37.211   10.447 4.218525 14.97440 
1 1 1   14   10   60 o   25.410   8.3207  -0.9569   10.015   4.6617   14.901  -5.5866   13.526   27.705   12.543   23.116   10.937 4.588768 16.64147 
1 1 1   14   10   61 o   31.467   9.3829   12.788   10.089   14.007   14.754   11.718   13.826   32.163   13.518   30.771   13.016 1.392603 18.76574 
1 1 1   14   10   62 o   24.907   11.747   0.0000   0.0000  ?   ?   -2.5798   15.441  ?   ?    24.907   11.747      ?      ? 
1 1 1   14   10   63 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   11    0 o   37.913   6.6977   17.701   4.3142   14.054   6.7864   20.174   5.5890   32.273   11.542   43.552   6.7980 0.000000 0.000000 
1 1 1   14   11    1 o   63.809   2.4463   40.505   3.0992   34.436   4.1622   48.058   4.6430   58.493   3.5579   69.125   3.3584 -10.63187 4.892574 
1 1 1   14   11    2 f  108.235   1.7326  117.460   3.7490  112.694   5.2488  122.425   5.3565  105.991   2.4761  110.480   2.4242 -4.488647 3.465209 
1 1 1   14   11    3 o  101.649   1.7737  103.565   3.6017  105.512   5.2420  101.825   4.9570  102.547   2.5559  100.752   2.4600 1.795067 3.547437 
1 1 1   14   11    4 o   75.571   2.1857   57.275   3.2810   48.571   4.5229   66.943   4.7667   69.503   3.2538   81.639   2.9194 -12.13614 4.371461 
1 1 1   14   11    5 o   86.975   1.9195   75.776   3.3355   72.082   4.5945   79.893   4.8499   84.739   2.7110   89.211   2.7182 -4.471939 3.839053 
1 1 1   14   11    6 f   91.814   1.8660   84.083   3.4155   93.465   5.0533   76.192   4.6344   96.503   2.6182   87.126   2.6596 9.377449 3.732088 
1 1 1   14   11    7 o  108.740   1.7490  118.645   3.8032  117.254   5.3988  120.016   5.3586  108.103   2.4970  109.376   2.4496 -1.273018 3.497984 
1 1 1   14   11    8 o   54.248   3.3238   29.768   3.5796   25.165   4.9571   34.784   5.1745   49.828   4.9742   58.667   4.4101 -8.838577 6.647653 
1 1 1   14   11    9 o   82.020   1.9850   67.613   3.2540   69.151   4.5538   66.008   4.6515   82.982   2.7438   81.058   2.8692 1.924049 3.970037 
1 1 1   14   11   10 f   81.263   2.3295   67.448   3.7117   60.479   5.6637   72.694   4.9140   77.470   3.6554   85.056   2.8886 -7.586182 4.659021 
1 1 1   14   11   11 o  117.530   1.7189  138.617   4.0403  136.705   5.7028  140.544   5.7250  116.714   2.4431  118.345   2.4188 -1.631409 3.437890 
1 1 1   14   11   12 o   72.569   2.2333   52.862   3.2359   57.362   4.6918   48.780   4.4689   75.515   3.1066   69.623   3.2093 5.891525 4.466611 
1 1 1   14   11   13 o   75.544   2.1841   57.304   3.2968   54.441   4.5531   60.459   4.7800   73.564   3.0947   77.524   3.0829 -3.960701 4.368214 
1 1 1   14   11   14 o   51.555   3.5707   28.638   3.4513   20.781   5.4179   34.003   4.4772   45.072   6.0103   58.038   3.8571 -12.96680 7.141493 
1 1 1   14   11   15 o  132.914   1.6556  176.969   4.3962  183.766   6.4037  170.910   6.0461  135.318   2.3661  130.509   2.3164 4.809616 3.311223 
1 1 1   14   11   16 o   78.465   2.4069   62.609   3.6908   65.017   4.7923   59.098   5.7861   80.405   2.9801   76.526   3.7804 3.878548 4.813828 
1 1 1   14   11   17 o  111.166   1.7183  124.091   3.8188  120.537   5.4139  127.609   5.3874  109.575   2.4704  112.758   2.3889 -3.182869 3.436563 
1 1 1   14   11   18 o   68.598   2.7084   48.202   3.6436   51.896   4.8255   43.301   5.5575   71.775   3.3615   65.420   4.2475 6.355118 5.416750 
1 1 1   14   11   19 o   91.117   1.9162   83.477   3.4899   81.754   4.9909   85.125   4.8818   90.187   2.7670   92.047   2.6518 -1.860039 3.832492 
1 1 1   14   11   20 o   79.017   2.1346   62.826   3.3717   60.234   4.7378   65.485   4.7994   77.358   3.0623   80.675   2.9745 -3.316566 4.269101 
1 1 1   14   11   21 o   46.167   3.4035   21.668   3.1422   21.989   4.4886   21.359   4.4001   46.500   4.8265   45.833   4.8001 0.6669884 6.807041 
1 1 1   14   11   22 o   45.727   3.5108   21.247   3.1953   24.283   4.6409   18.511   4.4058   48.861   4.7491   42.593   5.1720 6.267574 7.021698 
1 1 1   14   11   23 o   65.264   2.4944   42.959   3.2530   45.610   4.6875   40.496   4.5180   67.211   3.4871   63.317   3.5677 3.893597 4.988868 
1 1 1   14   11   24 o   49.609   3.2231   25.050   3.1942   24.663   4.6092   25.408   4.4306   49.217   4.6825   50.002   4.4304 -0.7845688 6.446282 
1 1 1   14   11   25 o  110.582   1.7730  122.906   3.9187  123.992   5.6573  121.904   5.4331  111.042   2.5474  110.123   2.4669 0.9195633 3.546061 
1 1 1   14   11   26 o   57.737   2.8516   33.754   3.2895   35.733   4.7686   31.957   4.5438   59.352   4.0172   56.122   4.0482 3.229946 5.703115 
1 1 1   14   11   27 o   92.052   1.9514   85.281   3.5909   86.992   5.1737   83.691   4.9880   92.936   2.7834   91.167   2.7357 1.769630 3.902747 
1 1 1   14   11   28 o   52.180   3.1901   27.729   3.3088   32.030   4.7882   23.798   4.5777   56.101   4.2675   48.258   4.7429 7.842606 6.380185 
1 1 1   14   11   29 o   73.864   2.3186   55.211   3.4196   51.525   4.8303   58.914   4.8420   71.364   3.3842   76.364   3.1704 -4.999718 4.637266 
1 1 1   14   11   30 o   56.268   3.3331   32.842   3.6361   30.494   5.7856   34.375   4.6747   54.405   5.3171   58.130   4.0209 -3.724117 6.666267 
1 1 1   14   11   31 o  115.490   1.7470  134.283   4.0348  131.505   5.6989  137.074   5.7131  114.285   2.4933  116.694   2.4479 -2.409119 3.494097 
1 1 1   14   11   32 o   32.113   5.6743   11.253   3.6804   14.786   5.4817   8.3532   4.9661   36.637   7.7226   27.588   8.3157 9.048790 11.34850 
1 1 1   14   11   33 o   85.928   2.0491   74.626   3.5176   71.669   5.0186   77.481   4.9319   84.230   2.9791   87.626   2.8142 -3.395950 4.098136 
1 1 1   14   11   34 o   56.743   2.9222   32.844   3.3107   35.425   4.7316   30.370   4.6340   58.959   4.0127   54.528   4.2492 4.430504 5.844413 
1 1 1   14   11   35 o   56.889   2.9527   33.253   3.3329   28.703   4.7340   37.726   4.6932   52.918   4.4729   60.860   3.8558 -7.941391 5.905437 
1 1 1   14   11   36 o   40.606   4.0050   17.230   3.2341   19.305   4.5816   15.169   4.5659   43.149   5.3090   38.062   5.9980 5.087074 8.010043 
1 1 1   14   11   37 o   19.505   5.4586   2.6313   3.1718   3.1961   4.4959   2.0717   4.4752   20.162   7.8087   18.847   7.6295 1.315325 10.91714 
1 1 1   14   11   38 o   41.706   3.8061   18.045   3.1745   18.273   4.5249   17.823   4.4548   41.964   5.3915   41.449   5.3739 0.5150642 7.612290 
1 1 1   14   11   39 f   67.396   2.4748   46.111   3.3311   49.690   4.7960   42.776   4.6301   69.941   3.4286   64.850   3.5698 5.090134 4.949632 
1 1 1   14   11   40 o   26.776   5.1932   7.6349   3.2212   12.899   4.5797   2.4806   4.5316   34.236   6.9305   19.316   7.7359 14.91997 10.38633 
1 1 1   14   11   41 o   41.757   3.9297   18.250   3.2782   19.137   4.6266   17.355   4.6457   42.827   5.4015   40.686   5.7092 2.141216 7.859447 
1 1 1   14   11   42 o   46.195   3.6055   22.144   3.3306   21.641   4.6684   22.666   4.7532   45.657   5.1125   46.734   5.0853 -1.077553 7.210976 
1 1 1   14   11   43 o   37.606   4.5450   15.193   3.3292   16.558   4.6791   13.795   4.7380   39.743   5.8866   35.468   6.9264 4.275524 9.089906 
1 1 1   14   11   44 o   42.523   3.9812   18.920   3.3757   20.458   4.7618   17.366   4.7863   44.345   5.3691   40.700   5.8799 3.644947 7.962397 
1 1 1   14   11   45 o   21.423   5.7433   4.0458   3.3919   3.6064   4.7719   4.4946   4.8223   20.856   8.0515   21.991   8.1925 -1.134821 11.48667 
1 1 1   14   11   46 o   29.456   5.7316   9.8666   3.5016   8.6247   4.9447   11.116   4.9594   27.622   8.2920   31.290   7.9150 -3.668234 11.46323 
1 1 1   14   11   47 o   22.747   5.8195   4.8836   3.5398   7.3980   4.9679   2.2906   5.0450   25.809   8.4029   19.685   8.0535 6.123720 11.63907 
1 1 1   14   11   48 o   45.497   4.0203   21.836   3.6573   21.551   5.1050   22.137   5.2421   45.208   5.6461   45.785   5.7247 -0.5765419 8.040561 
1 1 1   14   11   49 o   44.294   4.3266   20.899   3.8148   22.311   5.2867   19.364   5.5102   46.012   5.7449   42.575   6.4711 3.436981 8.653273 
1 1 1   14   11   50 o   36.797   5.3178   14.908   3.8513   12.003   5.2664   18.248   5.6466   32.384   8.1352   41.210   6.8510 -8.826328 10.63569 
1 1 1   14   11   51 o   31.531   6.0283   11.565   3.8882   11.461   5.3557   11.682   5.6540   31.439   8.3677   31.623   8.6800 -0.1842060 12.05654 
1 1 1   14   11   52 o   24.691   6.0527   5.9909   3.9808   10.283   5.5644   1.4908   5.6973   29.695   8.7710   19.688   8.3432 10.00643 12.10539 
1 1 1   14   11   53 o   49.227   4.2287   25.763   4.1587   24.170   5.8140   27.432   5.9510   47.607   6.1062   50.847   5.8518 -3.240181 8.457499 
1 1 1   14   11   54 o   40.330   5.4268   18.445   4.2195   18.330   5.9442   18.563   5.9905   40.205   7.6676   40.456   7.6817 -0.2510910 10.85357 
1 1 1   14   11   55 o   34.071   6.9752   14.130   5.0344   15.456   7.2136   12.870   7.0295   35.613   9.8172   32.528   9.9113 3.085030 13.95034 
1 1 1   14   11   56 o   23.503   6.7820   3.0945   5.6791   9.4727   7.4867  -5.5494   8.7156   28.106   10.246   18.900   8.8880 9.206696 13.56398 
1 1 1   14   11   57 o   33.859   9.7496   17.352   10.363   18.311   15.421   16.562   13.993   34.318   14.067   33.400   13.503 0.9187393 19.49923 
1 1 1   14   11   58 o   34.126   9.4844   16.140   10.169   6.4428   14.794   24.823   14.000   28.600   12.739   39.652   14.055 -11.05206 18.96874 
1 1 1   14   11   59 o   28.483   8.9743   7.2606   10.532   1.9472   15.495   11.825   14.360   26.552   12.293   30.413   13.078 -3.861565 17.94863 
1 1 1   14   11   60 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   12    0 o   34.085   6.8495   14.124   4.1320   19.702   6.3530   10.034   5.4398   41.587   8.6622   26.583   10.613 0.000000 0.000000 
1 1 1   14   12    1 o   82.357   2.0619   68.227   3.3942   71.223   4.8124   65.261   4.7879   84.166   2.8589   80.548   2.9720 3.617622 4.123855 
1 1 1   14   12    2 o   61.348   2.6536   38.006   3.2537   39.532   4.5972   36.474   4.6057   62.595   3.6722   60.101   3.8316 2.493847 5.307190 
1 1 1   14   12    3 o   60.327   2.8812   36.998   3.3770   35.921   5.4215   37.680   4.3167   59.523   4.5541   61.130   3.5307 -1.606918 5.762458 
1 1 1   14   12    4 o  107.242   1.7199  115.420   3.6880  113.343   5.1491  117.607   5.2848  106.253   2.4230  108.230   2.4415 -1.976852 3.439764 
1 1 1   14   12    5 o  110.055   1.7748  121.555   3.9050  126.290   5.6010  117.076   5.4471  112.142   2.4973  107.969   2.5225 4.172752 3.549594 
1 1 1   14   12    6 o   89.644   1.9321   80.033   3.4479   90.607   5.1595   71.501   4.6347   94.948   2.7170   84.341   2.7476 10.60729 3.864130 
1 1 1   14   12    7 o  105.292   1.7458  111.240   3.6749  107.905   5.1089  114.815   5.2900  103.659   2.4643  106.925   2.4737 -3.265457 3.491687 
1 1 1   14   12    8 o  144.316   1.6713  208.756   4.8198  218.018   6.9889  200.356   6.6558  147.362   2.3713  141.271   2.3557 6.091568 3.342514 
1 1 1   14   12    9 o   67.232   2.4903   45.126   3.2613   61.036   4.8918   32.396   4.3757   77.850   3.1418   56.614   3.8645 21.23560 4.980514 
1 1 1   14   12   10 o   64.349   2.5276   41.807   3.2521   40.998   4.6183   42.602   4.5803   63.723   3.6237   64.974   3.5247 -1.250721 5.055212 
1 1 1   14   12   11 f   56.599   2.7730   32.407   3.1370   32.469   4.3616   32.341   4.5152   56.667   3.8484   56.532   3.9935 0.1358566 5.546043 
1 1 1   14   12   12 o   64.977   2.5103   42.520   3.2567   44.464   4.7779   40.833   4.4509   66.352   3.6004   63.602   3.4990 2.749466 5.020585 
1 1 1   14   12   13 o   40.149   4.3042   17.049   3.2797   21.471   4.6578   12.700   4.6189   45.873   5.0768   34.425   6.9521 11.44811 8.608431 
1 1 1   14   12   14 o   62.231   2.5330   39.103   3.1516   40.152   4.5281   38.117   4.3892   63.039   3.5916   61.423   3.5729 1.615185 5.066074 
1 1 1   14   12   15 o   36.838   4.5565   14.413   3.2226   10.794   4.5187   18.160   4.5973   31.576   7.2962   42.099   5.4601 -10.52310 9.113048 
1 1 1   14   12   16 o   64.233   2.5750   41.817   3.2982   40.226   4.7951   43.245   4.5438   63.038   3.8033   65.428   3.4724 -2.389061 5.150012 
1 1 1   14   12   17 o   29.256   5.4190   9.3102   3.2583   7.1016   4.5914   11.551   4.6246   25.864   8.0366   32.648   7.2716 -6.783249 10.83803 
1 1 1   14   12   18 o   17.734   5.2568   0.8284   3.1439   1.2846   4.4705   0.3819   4.4221   18.233   7.5380   17.235   7.3290 0.9977074 10.51358 
1 1 1   14   12   19 o   42.294   4.2193   18.823   3.3674   24.867   4.8865   13.358   4.6468   49.317   4.9542   35.271   6.8311 14.04584 8.438519 
1 1 1   14   12   20 o   50.526   3.2942   25.977   3.3235   28.042   4.8401   24.134   4.5717   52.431   4.6157   48.622   4.7013 3.808567 6.588392 
1 1 1   14   12   21 o   50.028   3.3992   25.573   3.3683   21.115   4.6518   30.487   4.8836   45.372   5.1263   54.684   4.4653 -9.312119 6.798338 
1 1 1   14   12   22 o   38.692   4.5202   16.003   3.3659   13.817   4.9268   17.917   4.6094   35.700   7.1527   41.685   5.5288 -5.985218 9.040375 
1 1 1   14   12   23 o   56.408   3.1214   32.449   3.5194   34.055   5.0452   30.927   4.9118   57.779   4.3660   55.037   4.4623 2.741215 6.242891 
1 1 1   14   12   24 o   50.608   3.3857   26.226   3.4254   27.198   4.9243   25.315   4.7681   51.518   4.7792   49.698   4.7971 1.819988 6.771484 
1 1 1   14   12   25 o   21.499   5.7855   3.8128   3.4604   2.8651   5.1144   4.6129   4.6993   20.704   8.2446   22.294   8.1187 -1.590744 11.57095 
1 1 1   14   12   26 o   22.419   5.7801   4.3881   3.4875   2.0075   4.9510   6.7327   4.9134   19.571   7.9877   25.268   8.3567 -5.697001 11.56015 
1 1 1   14   12   27 o   24.883   5.9229   6.4587   3.4916   6.0966   5.0449   6.7916   4.8374   24.465   8.4597   25.301   8.2918 -0.8351326 11.84574 
1 1 1   14   12   28 o   19.702   5.5137   1.9068   3.4563  -1.5926   5.0064   5.0934   4.7775   16.468   7.3707   22.937   8.2023 -6.468151 11.02746 
1 1 1   14   12   29 o   27.157   5.5985   7.9403   3.4136   4.4418   4.8013   11.516   4.8542   22.097   8.1860   32.218   7.6395 -10.12087 11.19701 
1 1 1   14   12   30 o   42.005   4.1786   18.371   3.4965   20.753   5.0852   16.235   4.8154   44.644   5.6953   39.367   6.1161 5.277233 8.357203 
1 1 1   14   12   31 o   51.079   3.4281   26.930   3.4935   24.758   4.9317   29.117   4.9493   48.948   5.0377   53.210   4.6508 -4.261395 6.856243 
1 1 1   14   12   32 o   70.224   2.6428   50.402   3.6926   44.827   5.2413   55.897   5.2032   66.278   3.9540   74.169   3.5077 -7.891411 5.285662 
1 1 1   14   12   33 f   28.975   5.7315   9.4013   3.4535   9.0065   4.8825   9.7966   4.8855   28.387   8.1625   29.563   8.0482 -1.176388 11.46302 
1 1 1   14   12   34 o   29.817   5.5469   9.9921   3.3810   8.3831   4.8447   11.520   4.7207   27.445   8.2014   32.190   7.4705 -4.744497 11.09376 
1 1 1   14   12   35 o   18.892   5.4812   1.8710   3.3144   1.8462   4.7043   1.8955   4.6706   18.891   7.7608   18.893   7.7424 -0.1552582E-02 10.96242 
1 1 1   14   12   36 o   19.361   5.4382   2.1425   3.2864   4.6838   4.6259  -0.4473   4.6698   22.064   8.0531   16.658   7.3105 5.406357 10.87636 
1 1 1   14   12   37 o   22.549   5.7703   4.9611   3.3656   5.8318   4.7720   4.0992   4.7475   23.668   8.2235   21.430   8.0970 2.238272 11.54069 
1 1 1   14   12   38 o   30.223   5.4898   10.281   3.3798   12.521   4.8080   8.0938   4.7519   33.529   7.3699   26.917   8.1386 6.611784 10.97959 
1 1 1   14   12   39 o   24.139   5.7970   5.9977   3.4283   7.9950   4.8298   3.9695   4.8671   26.818   8.2244   21.461   8.1720 5.357048 11.59408 
1 1 1   14   12   40 o   24.056   5.7637   5.9037   3.4312   3.3744   4.8886   8.3593   4.8169   20.772   8.1224   27.339   8.1796 -6.566677 11.52731 
1 1 1   14   12   41 o   19.043   5.4229   1.0413   3.4767   5.2271   4.9213  -3.1294   4.9124   22.986   8.3144   15.099   6.9642 7.887336 10.84571 
1 1 1   14   12   42 o   33.038   5.5029   12.339   3.5804   12.218   5.0693   12.459   5.0575   32.858   7.8169   33.219   7.7473 -0.3610306 11.00571 
1 1 1   14   12   43 o   26.083   5.8094   7.3877   3.5801   10.683   5.0446   4.0435   5.0815   30.562   8.1151   21.605   8.3153 8.956364 11.61888 
1 1 1   14   12   44 o   19.422   5.7290   1.5246   3.7673  -0.4949   5.3099   3.5714   5.3457   17.551   7.7442   21.292   8.4446 -3.740711 11.45798 
1 1 1   14   12   45 o   32.933   5.7804   12.484   3.8407   9.6607   5.3867   15.403   5.4777   28.938   8.6482   36.928   7.6722 -7.990604 11.56089 
1 1 1   14   12   46 o   32.218   5.7571   11.813   3.8673   16.558   5.5640   7.3785   5.3790   38.509   7.4915   25.928   8.7437 12.58159 11.51412 
1 1 1   14   12   47 o   24.089   6.2485   5.7894   3.9870   4.3513   5.6422   7.2237   5.6348   22.432   8.7353   25.745   8.9369 -3.313410 12.49694 
1 1 1   14   12   48 o   55.016   3.7074   31.707   4.0779   30.553   5.7144   32.905   5.8210   53.972   5.2939   56.061   5.1917 -2.088970 7.414790 
1 1 1   14   12   49 o   16.284   5.3113  -3.3021   4.0478  -2.5386   5.6732  -4.0939   5.7773   16.668   7.6043   15.901   7.4171 0.7671585 10.62253 
1 1 1   14   12   50 o   58.145   3.6411   35.546   4.2172   38.562   5.9157   32.430   6.0136   60.804   4.8645   55.486   5.4191 5.318306 7.282166 
1 1 1   14   12   51 o   27.122   6.4696   8.3212   4.2056   6.5894   5.8938   10.118   6.0030   24.950   9.0915   29.294   9.2068 -4.344664 12.93915 
1 1 1   14   12   52 o   44.382   5.3561   22.456   4.5368   26.810   6.2786   17.699   6.5629   49.952   6.2847   38.811   8.6750 11.14038 10.71223 
1 1 1   14   12   53 o   52.529   7.0116   34.385   7.0088   35.191   9.0287   33.162   11.118   55.147   8.1861   49.910   11.386 5.236336 14.02314 
1 1 1   14   12   54 o   28.535   8.3584   8.7627   7.9212   13.455   11.426   4.4205   10.992   31.489   12.391   25.581   11.221 5.908081 16.71676 
1 1 1   14   12   55 o   35.499   9.7029   16.188   10.954   33.011   15.968   1.2352   15.054   44.420   15.065   26.577   12.232 17.84258 19.40577 
1 1 1   14   12   56 o   33.973   9.9354   16.959   11.389   28.193   16.823   7.4537   15.475   39.315   15.130   28.632   12.882 10.68257 19.87083 
1 1 1   14   12   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   13    0 o   76.705   3.0705   60.126   4.5888   58.752   7.1748   61.076   5.9693   75.812   4.7709   77.599   3.8667 0.000000 0.000000 
1 1 1   14   13    1 o   49.536   3.1830   25.011   3.1445   27.459   4.4886   22.652   4.4065   51.953   4.3198   47.118   4.6760 4.835510 6.365992 
1 1 1   14   13    2 o   26.357   5.4346   7.4660   3.1075   9.3677   4.3650   5.5116   4.4250   29.306   7.4330   23.408   7.9304 5.897865 10.86929 
1 1 1   14   13    3 o   33.178   4.8647   13.220   3.2631   19.407   4.2816   4.6478   5.0399   43.564   4.9142   22.792   8.3972 20.77220 9.729436 
1 1 1   14   13    4 o   93.817   1.8695   88.595   3.5079   88.099   4.9590   89.091   4.9627   93.553   2.6504   94.081   2.6375 -0.5284119 3.739078 
1 1 1   14   13    5 o   98.616   1.8347   97.858   3.6184   96.349   5.0844   99.407   5.1506   97.845   2.5982   99.388   2.5912 -1.542427 3.669436 
1 1 1   14   13    6 o   61.521   2.8283   39.653   3.3586   45.096   4.4257   32.262   5.1572   66.804   3.3125   56.237   4.5852 10.56676 5.656552 
1 1 1   14   13    7 o   90.655   1.9225   82.749   3.4839   86.543   4.9701   79.084   4.8850   92.706   2.6806   88.604   2.7566 4.102287 3.845042 
1 1 1   14   13    8 o   55.217   2.9578   31.088   3.2170   38.291   4.6509   24.481   4.4544   61.450   3.7843   48.984   4.5468 12.46584 5.915624 
1 1 1   14   13    9 o   22.536   5.5179   4.9757   3.0475   5.7138   4.3137   4.2403   4.3059   23.580   7.8301   21.492   7.7769 2.088173 11.03586 
1 1 1   14   13   10 o   38.496   4.0748   15.292   3.1254   13.557   4.3284   17.183   4.5175   36.169   5.9836   40.824   5.5329 -4.654507 8.149636 
1 1 1   14   13   11 o   85.858   2.0025   74.375   3.4353   72.982   4.9382   75.681   4.7821   85.060   2.9028   86.655   2.7593 -1.595024 4.004939 
1 1 1   14   13   12 o   41.655   3.8239   17.918   3.1701   15.823   4.4559   20.065   4.5111   39.117   5.6956   44.194   5.1038 -5.077076 7.647783 
1 1 1   14   13   13 o   33.972   4.6824   12.372   3.1055   9.7063   4.3588   15.120   4.4256   29.739   7.3589   38.206   5.7919 -8.466606 9.364811 
1 1 1   14   13   14 o   51.592   3.1878   27.170   3.2829   29.604   4.7275   24.904   4.5625   53.850   4.3896   49.335   4.6240 4.514874 6.375690 
1 1 1   14   13   15 o   34.830   4.8615   13.137   3.2645   13.837   4.6714   12.469   4.5639   35.794   6.7718   33.865   6.9771 1.929649 9.722966 
1 1 1   14   13   16 o   57.198   2.8713   33.322   3.2822   31.731   4.6245   34.937   4.6592   55.801   4.1437   58.595   3.9758 -2.794308 5.742609 
1 1 1   14   13   17 f   45.654   3.7419   21.512   3.3748   26.014   4.8824   17.393   4.6701   50.344   4.8491   40.964   5.7003 9.379719 7.483754 
1 1 1   14   13   18 o   68.744   2.5262   47.832   3.4667   49.668   5.0939   46.248   4.7314   69.951   3.6410   67.537   3.5028 2.413872 5.052382 
1 1 1   14   13   19 o   59.324   2.8990   35.873   3.4396   35.791   4.8597   35.955   4.8690   59.256   4.1006   59.392   4.0991 -0.1356583 5.798038 
1 1 1   14   13   20 o   71.219   2.5223   51.205   3.5824   56.729   5.2743   46.475   4.8810   74.777   3.5267   67.660   3.6070 7.117439 5.044570 
1 1 1   14   13   21 o   40.073   4.2838   16.818   3.4199   15.870   4.9593   17.677   4.7223   38.903   6.3739   41.243   5.7250 -2.339973 8.567530 
1 1 1   14   13   22 o   69.843   2.5377   49.532   3.5437   47.851   4.9534   51.293   5.0718   68.624   3.6091   71.062   3.5686 -2.437820 5.075423 
1 1 1   14   13   23 o   49.836   3.5347   25.544   3.4411   33.413   5.0726   18.837   4.6834   57.087   4.4429   42.585   5.4989 14.50224 7.069418 
1 1 1   14   13   24 o   54.962   3.1690   31.026   3.4796   29.413   4.9244   32.634   4.9175   53.496   4.6026   56.428   4.3573 -2.932327 6.338004 
1 1 1   14   13   25 o   42.400   4.3130   19.078   3.4931   24.121   5.0825   14.563   4.8089   48.241   5.2679   36.558   6.8306 11.68291 8.626002 
1 1 1   14   13   26 o   48.726   3.6148   24.481   3.5165   25.695   5.1637   23.431   4.8021   49.828   5.1816   47.625   5.0416 2.203346 7.229530 
1 1 1   14   13   27 o   72.172   2.4996   52.954   3.6045   50.162   5.0830   55.778   5.1123   70.230   3.6189   74.114   3.4489 -3.883949 4.999118 
1 1 1   14   13   28 o   31.306   5.6195   10.963   3.5192   11.812   5.1957   10.242   4.7837   32.390   8.0464   30.222   7.8465 2.167459 11.23892 
1 1 1   14   13   29 f   22.677   5.7765   4.7527   3.5029   1.9659   5.0575   7.3224   4.8565   19.510   8.0364   25.843   8.2998 -6.332886 11.55293 
1 1 1   14   13   30 o   33.634   5.4835   12.672   3.6157   14.006   5.2911   11.504   4.9525   35.337   7.7004   31.932   7.8090 3.405432 10.96709 
1 1 1   14   13   31 o   39.109   4.7691   16.637   3.6190   14.846   5.2069   18.311   5.0335   36.542   7.3830   41.676   6.0388 -5.133995 9.538119 
1 1 1   14   13   32 o   23.067   5.8226   4.9996   3.5959   1.7308   5.2325   7.9251   4.9501   19.478   8.1101   26.657   8.3570 -7.179644 11.64529 
1 1 1   14   13   33 o   49.057   3.6722   24.924   3.5975   26.879   5.2197   23.155   4.9650   50.908   5.1267   47.206   5.2589 3.701900 7.344331 
1 1 1   14   13   34 o   42.419   4.3841   19.284   3.5539   23.841   5.0885   14.945   4.9657   47.904   5.3112   36.935   6.9767 10.96853 8.768284 
1 1 1   14   13   35 o   30.249   5.7138   10.354   3.5228   9.9582   5.0483   10.729   4.9182   29.660   8.2275   30.838   7.9308 -1.178417 11.42755 
1 1 1   14   13   36 o   25.597   5.8774   7.1485   3.4848   5.7625   4.9378   8.5237   4.9186   23.677   8.3516   27.516   8.2721 -3.839302 11.75488 
1 1 1   14   13   37 o   29.699   5.5188   10.046   3.5236   5.6610   5.0565   14.185   4.9129   23.601   8.4385   35.798   7.1148 -12.19699 11.03763 
1 1 1   14   13   38 o   26.989   5.8600   8.1001   3.5354   10.304   5.0828   6.0340   4.9208   30.017   8.2258   23.961   8.3483 6.056429 11.71992 
1 1 1   14   13   39 o   38.383   4.6461   15.970   3.4553   18.911   5.0053   13.292   4.7759   42.276   5.9198   34.491   7.1624 7.784908 9.292199 
1 1 1   14   13   40 o   36.580   5.0706   14.951   3.5688   14.774   5.2014   15.109   4.9058   36.236   7.4327   36.924   6.8991 -0.6878471 10.14118 
1 1 1   14   13   41 o   17.749   5.4206   0.2442   3.5466  -0.8672   5.1316   1.2606   4.9073   17.017   7.5472   18.480   7.7828 -1.463474 10.84124 
1 1 1   14   13   42 o   34.246   5.6282   13.231   3.7844   15.258   5.6012   11.529   5.1333   36.725   7.8547   31.767   8.0629 4.957890 11.25637 
1 1 1   14   13   43 o   60.290   3.2694   37.526   3.9289   42.083   5.7254   33.470   5.4013   63.798   4.4871   56.781   4.7563 7.017326 6.538857 
1 1 1   14   13   44 o   24.264   6.2394   6.0449   3.9131   6.8794   5.8081   5.3514   5.2953   25.322   9.0450   23.207   8.5969 2.115053 12.47875 
1 1 1   14   13   45 o   20.176   5.9465   2.0058   4.0302   0.2057   5.9320   3.5492   5.4925   18.965   8.2818   21.387   8.5354 -2.422523 11.89291 
1 1 1   14   13   46 o   48.660   4.4131   25.352   4.2942   25.439   6.0298   25.263   6.1170   48.775   6.1812   48.544   6.3004 0.2307167 8.826280 
1 1 1   14   13   47 o   19.880   6.0052   0.5251   4.4051   4.1611   6.2244  -3.1235   6.2351   22.629   9.0648   17.130   7.8791 5.499014 12.01043 
1 1 1   14   13   48 o   17.764   5.7114  -2.4749   4.4665  -4.5206   6.1954  -0.2609   6.4452   16.278   7.6222   19.249   8.5077 -2.970554 11.42273 
1 1 1   14   13   49 o   32.709   7.7175   14.006   5.9360   14.944   7.6828   12.618   9.3501   34.122   10.355   31.297   11.447 2.825926 15.43506 
1 1 1   14   13   50 o   32.483   8.7434   14.665   8.0848   19.311   11.399   9.9611   11.469   35.997   12.690   28.969   12.031 7.027580 17.48670 
1 1 1   14   13   51 f   30.363   8.6755   11.381   8.2594   8.4571   12.064   13.960   11.331   28.590   12.129   32.136   12.407 -3.545458 17.35092 
1 1 1   14   13   52 o   34.655   9.0126   17.549   8.3006   21.125   11.908   14.169   11.577   37.378   12.990   31.932   12.497 5.445190 18.02525 
1 1 1   14   13   53 o   22.023   7.6115 -13.8692   10.428 -20.4755   13.401  -3.7295   16.602   18.876   9.3656   25.169   12.001 -6.293730 15.22300 
1 1 1   14   13   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   14    0 o   57.043   4.6532   36.046   4.6790   29.369   7.9049   39.647   5.8052   52.051   8.0128   62.036   4.7335 0.000000 0.000000 
1 1 1   14   14    1 f   25.082   5.6203   6.7489   3.1684   7.3513   4.4998   6.1565   4.4621   25.975   7.9329   24.188   7.9636 1.786711 11.24057 
1 1 1   14   14    2 o   19.515   5.4664   2.5941   3.1644   2.4834   4.4886   2.7035   4.4616   19.408   7.7253   19.621   7.7360 -0.2126465 10.93279 
1 1 1   14   14    3 o   46.514   3.4848   22.255   3.2418   22.123   4.5692   22.388   4.6002   46.376   4.9262   46.651   4.9304 -0.2749748 6.969672 
1 1 1   14   14    4 o   24.685   5.6598   6.4806   3.1947   6.8949   4.5349   6.0725   4.5011   25.292   8.0100   24.077   7.9984 1.214426 11.31966 
1 1 1   14   14    5 o   50.236   3.5500   26.217   3.4963   24.738   5.4190   27.272   4.5762   48.850   5.5466   51.622   4.4324 -2.771935 7.100030 
1 1 1   14   14    6 o   58.011   2.8472   34.298   3.2999   36.490   4.7140   32.192   4.6208   59.852   3.9381   56.170   4.1132 3.682426 5.694453 
1 1 1   14   14    7 o   62.925   2.6225   40.258   3.3001   40.153   4.6985   40.359   4.6361   62.836   3.7387   63.014   3.6786 -0.1775436 5.245009 
1 1 1   14   14    8 f   76.164   2.2550   58.734   3.4337   56.625   4.8356   60.878   4.8766   74.772   3.2336   77.556   3.1439 -2.784157 4.510013 
1 1 1   14   14    9 o   55.788   3.0156   31.845   3.3605   29.979   4.7425   33.728   4.7624   54.111   4.3823   57.465   4.1438 -3.354755 6.031165 
1 1 1   14   14   10 o   59.096   2.8818   35.703   3.3982   32.937   4.8025   38.476   4.8091   56.753   4.2310   61.438   3.9138 -4.684692 5.763619 
1 1 1   14   14   11 o   45.146   3.6977   21.113   3.3355   20.265   4.7457   21.941   4.6889   44.208   5.3675   46.083   5.0875 -1.874950 7.395411 
1 1 1   14   14   12 o   49.201   3.4609   25.023   3.3801   28.798   4.8251   21.385   4.7366   52.954   4.5559   45.448   5.2110 7.505947 6.921733 
1 1 1   14   14   13 o   39.763   4.3846   16.890   3.3828   14.980   4.8335   18.725   4.7361   37.114   6.7621   42.413   5.5834 -5.299011 8.769246 
1 1 1   14   14   14 o  108.484   1.8584  118.795   4.0301  117.479   5.7716  120.046   5.6298  107.881   2.6750  109.089   2.5804 -1.207954 3.716703 
1 1 1   14   14   15 f   80.060   2.2789   64.959   3.6487   65.745   5.2038   64.198   5.1174   80.533   3.2308   79.586   3.2150 0.9473877 4.557876 
1 1 1   14   14   16 o  126.400   1.7811  160.905   4.4979  164.921   6.5433  157.308   6.1932  127.878   2.5584  124.924   2.4788 2.954063 3.562273 
1 1 1   14   14   17 o   65.771   2.6808   44.012   3.5230   45.223   5.1175   42.921   4.8573   66.614   3.8411   64.928   3.7406 1.686302 5.361567 
1 1 1   14   14   18 o   48.079   3.6025   23.878   3.4303   28.434   4.9705   19.735   4.7402   52.565   4.7279   43.594   5.4368 8.971169 7.205017 
1 1 1   14   14   19 o   37.802   4.7355   15.565   3.4523   13.104   5.0228   17.768   4.7530   34.348   7.5179   41.255   5.7604 -6.907097 9.471042 
1 1 1   14   14   20 o   54.491   3.2159   30.673   3.4867   27.890   5.0128   33.280   4.8529   51.993   4.8206   56.988   4.2578 -4.995136 6.431716 
1 1 1   14   14   21 o   67.733   2.6442   46.667   3.5766   50.331   5.1943   43.363   4.9320   70.270   3.6960   65.195   3.7825 5.074638 5.288416 
1 1 1   14   14   22 o   55.445   3.1770   31.671   3.5121   31.291   5.1535   32.000   4.7991   55.067   4.6793   55.823   4.2985 -0.7556534 6.353960 
1 1 1   14   14   23 o   19.861   5.6556   2.5915   3.4520   2.4418   4.9357   2.7347   4.8297   19.769   8.0084   19.953   7.9882 -0.1843433 11.31127 
1 1 1   14   14   24 o   28.575   5.5224   8.8625   3.4917   13.935   5.0955   4.3722   4.7942   35.339   7.4431   21.811   8.1601 13.52813 11.04471 
1 1 1   14   14   25 o   53.083   3.3448   29.092   3.5406   32.094   5.0746   26.244   4.9423   55.816   4.5459   50.351   4.9078 5.465050 6.689684 
1 1 1   14   14   26 o   62.681   2.8982   40.145   3.6295   42.132   5.2774   38.361   4.9997   64.145   4.1136   61.218   4.0835 2.927658 5.796315 
1 1 1   14   14   27 f   58.056   3.1433   34.510   3.6429   37.512   5.3179   31.856   5.0005   60.443   4.3991   55.670   4.4912 4.773457 6.286699 
1 1 1   14   14   28 o   69.462   2.7106   49.166   3.7630   51.329   5.4431   47.187   5.2080   70.921   3.8374   68.003   3.8293 2.918419 5.421164 
1 1 1   14   14   29 o   68.546   2.8003   48.027   3.8381   48.908   5.5033   47.193   5.3554   69.151   3.9792   67.942   3.9412 1.208969 5.600622 
1 1 1   14   14   30 o   58.553   3.2211   35.355   3.7685   37.308   5.3540   33.438   5.3053   60.197   4.4470   56.909   4.6612 3.287983 6.442280 
1 1 1   14   14   31 o   23.493   5.9328   5.0354   3.7123   8.6277   5.3876   1.7882   5.1223   27.639   8.7283   19.347   8.0381 8.291964 11.86567 
1 1 1   14   14   32 o   32.757   5.6696   12.263   3.7106   14.175   5.2254   10.317   5.2700   35.524   7.5784   29.990   8.4347 5.533339 11.33911 
1 1 1   14   14   33 o   36.012   5.4966   14.686   3.8530   17.321   5.5261   12.194   5.3749   39.465   7.2743   32.559   8.2422 6.905201 10.99312 
1 1 1   14   14   34 o   35.951   5.3376   14.563   3.7901   11.163   5.3704   17.936   5.3496   31.016   8.4356   40.886   6.5422 -9.869610 10.67519 
1 1 1   14   14   35 f   24.127   6.0560   5.5691   3.8513   9.2135   5.5903   2.2768   5.3134   28.287   8.8836   19.968   8.2331 8.319138 12.11207 
1 1 1   14   14   36 f   27.761   6.0575   8.7363   3.6974   9.4988   5.3464   8.0374   5.1189   28.789   8.6182   26.733   8.5146 2.055801 12.11492 
1 1 1   14   14   37 o   47.028   4.0461   23.099   3.7283   29.882   5.5270   17.435   5.0503   53.538   5.1617   40.519   6.2321 13.01954 8.092148 
1 1 1   14   14   38 o   33.812   5.5124   12.979   3.6583   14.545   5.3245   11.579   5.0349   35.837   7.6534   31.788   7.9355 4.048843 11.02486 
1 1 1   14   14   39 o   31.599   5.8583   11.510   3.7474   12.809   5.5089   10.391   5.1124   33.236   8.3030   29.963   8.2668 3.272928 11.71666 
1 1 1   14   14   40 o   25.958   5.8849   7.4094   3.7700   2.9923   5.5944   11.084   5.1026   20.934   8.5087   30.981   8.1320 -10.04675 11.76974 
1 1 1   14   14   41 o   31.756   5.8316   11.592   3.7781   14.465   5.5414   9.0967   5.1646   35.471   8.0014   28.041   8.4859 7.430281 11.66325 
1 1 1   14   14   42 o   32.151   6.0242   12.097   3.9297   12.785   5.7678   11.500   5.3686   32.946   8.6449   31.356   8.3924 1.590162 12.04850 
1 1 1   14   14   43 o   27.380   6.3473   8.5919   4.0355   7.3880   5.6680   9.8296   5.7471   25.804   8.9627   28.956   8.9901 -3.151766 12.69454 
1 1 1   14   14   44 o   69.837   3.1131   50.645   4.3457   49.037   6.1702   52.228   6.1215   68.685   4.4917   70.990   4.3115 -2.305931 6.226135 
1 1 1   14   14   45 o   39.983   7.5416   21.183   6.5999   30.424   9.4346   12.328   9.2358   49.260   9.9247   30.707   11.358 18.55312 15.08324 
1 1 1   14   14   46 o   73.608   6.7558   60.221   9.9455   60.221   9.9455  ?   ?    73.608   6.7558  ?   ?       ?      ? 
1 1 1   14   14   47 o   35.876   8.0782   16.906   7.0347   25.726   10.238   9.0175   9.6821   43.601   11.553   28.151   11.294 15.44999 16.15639 
1 1 1   14   14   48 o   23.223   7.3357   0.9665   7.1525  -4.0898   10.442   5.4353   9.8170   21.035   9.8577   25.411   10.866 -4.376478 14.67133 
1 1 1   14   14   49 o   25.212   7.8005   4.4501   7.5115   7.5798   10.978   1.6950   10.300   27.047   11.526   23.377   10.514 3.669487 15.60090 
1 1 1   14   14   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   15    0 o   20.381   7.7881   3.0610   4.1189   13.286   8.4845  -0.0918   4.7113   28.617   13.375   12.145   7.9836 0.000000 0.000000 
1 1 1   14   15    1 o   26.046   5.3154   7.5285   2.9224   7.5185   4.1681   7.5382   4.0986   26.032   7.5601   26.059   7.4738 -0.2729034E-01 10.63075 
1 1 1   14   15    2 o   64.651   2.3884   42.464   3.0870   40.845   4.3332   44.133   4.3990   63.388   3.4180   65.915   3.3369 -2.527000 4.776779 
1 1 1   14   15    3 o   28.020   5.1569   8.7581   2.9205   8.4263   4.1914   9.0712   4.0716   27.479   7.4429   28.561   7.1399 -1.081379 10.31383 
1 1 1   14   15    4 o   25.946   4.9754   7.1739   2.9254   2.7848   4.0877   11.782   4.1883   19.081   7.4342   32.811   6.6145 -13.72952 9.950879 
1 1 1   14   15    5 o   23.968   5.3251   6.1801   2.8931   4.7139   4.0629   7.6882   4.1205   21.652   7.5818   26.283   7.4796 -4.630775 10.65024 
1 1 1   14   15    6 o   46.693   3.1834   22.444   2.9723   22.967   4.2095   21.924   4.1975   47.250   4.4546   46.136   4.5490 1.113209 6.366876 
1 1 1   14   15    7 o   49.045   3.0875   24.838   3.0122   27.212   4.2094   22.347   4.3123   51.541   4.0835   46.548   4.6321 4.992714 6.175045 
1 1 1   14   15    8 o   20.022   5.2390   3.3652   2.8916   5.4202   4.0777   1.2866   4.1011   22.693   7.6129   17.352   7.1996 5.340996 10.47808 
1 1 1   14   15    9 o   15.347   4.8117  -0.9103   2.9440  -1.0544   4.1135  -0.7589   4.2153   15.121   6.7266   15.573   6.8821 -0.4523029 9.623423 
1 1 1   14   15   10 o   33.254   4.4963   11.980   2.9174   13.637   4.0973   10.276   4.1550   36.074   5.6791   30.434   6.9724 5.639843 8.992556 
1 1 1   14   15   11 o   48.752   3.1227   24.515   3.0370   25.801   4.2303   23.147   4.3626   50.135   4.2189   47.370   4.6048 2.765110 6.245304 
1 1 1   14   15   12 o   40.348   3.7473   16.953   3.0235   16.677   4.2334   17.241   4.3196   40.015   5.2898   40.680   5.3092 -0.6652145 7.494619 
1 1 1   14   15   13 o   53.792   3.0089   29.696   3.2365   30.399   4.6264   29.023   4.5293   54.416   4.2509   53.168   4.2594 1.248142 6.017741 
1 1 1   14   15   14 o   32.849   4.9876   11.864   3.2695   15.916   4.6901   8.0332   4.5601   38.883   6.0311   26.816   7.9454 12.06653 9.975165 
1 1 1   14   15   15 o   28.175   5.5614   8.9235   3.2613   8.1465   4.6604   9.6692   4.5655   27.008   8.0385   29.342   7.6877 -2.334009 11.12288 
1 1 1   14   15   16 o   36.450   4.7416   14.415   3.3563   16.985   4.7633   11.881   4.7299   40.238   5.9189   32.662   7.4094 7.575748 9.483240 
1 1 1   14   15   17 o   19.615   5.4950   2.0293   3.3773   5.0648   4.8339  -0.8655   4.7207   22.790   8.2406   16.439   7.2714 6.351183 10.99002 
1 1 1   14   15   18 o   42.124   4.0860   18.550   3.4411   19.104   4.9459   18.031   4.7907   42.730   5.7875   41.518   5.7694 1.211319 8.171968 
1 1 1   14   15   19 o   40.110   4.5894   17.637   3.4845   13.030   4.9908   22.019   4.8672   34.190   7.5031   46.030   5.2870 -11.83968 9.178729 
1 1 1   14   15   20 o   34.103   5.2452   13.029   3.4794   11.682   5.0428   14.254   4.8069   32.170   7.8876   36.036   6.9163 -3.865852 10.49049 
1 1 1   14   15   21 o   47.143   3.8527   23.215   3.6301   22.557   5.1754   23.853   5.0930   46.439   5.5722   47.848   5.3221 -1.408382 7.705467 
1 1 1   14   15   22 o   67.149   2.7699   46.125   3.7196   46.702   5.3060   45.568   5.2157   67.557   3.9271   66.740   3.9075 0.8173065 5.539875 
1 1 1   14   15   23 o   16.797   5.2353  -1.6070   3.5894   1.8116   5.1060  -4.9470   5.0470   19.346   8.0306   14.249   6.7189 5.097377 10.47065 
1 1 1   14   15   24 o   15.464   5.0080  -3.0298   3.5525  -1.1231   5.0976  -4.8303   4.9535   16.797   7.4796   14.131   6.6616 2.665273 10.01607 
1 1 1   14   15   25 o   26.974   6.0015   8.1988   3.6124   8.8309   5.1731   7.5971   5.0467   27.842   8.5062   26.107   8.4685 1.734531 12.00296 
1 1 1   14   15   26 o   31.104   5.7118   11.099   3.6054   12.610   5.1433   9.6383   5.0554   33.256   7.8498   28.953   8.2994 4.302824 11.42366 
1 1 1   14   15   27 o   28.226   5.8646   9.0940   3.6033   11.414   5.1274   6.8305   5.0647   31.480   8.0989   24.972   8.4844 6.508348 11.72929 
1 1 1   14   15   28 o   17.541   5.4134  -0.0889   3.5998  -0.8179   5.1928   0.5856   4.9947   17.124   7.5936   17.958   7.7173 -0.8347340 10.82677 
1 1 1   14   15   29 f   62.430   3.0327   40.047   3.7792   43.727   5.4663   36.676   5.2306   65.213   4.1911   59.647   4.3846 5.565907 6.065480 
1 1 1   14   15   30 o   48.510   3.8391   24.654   3.7157   24.157   5.4088   25.099   5.1133   47.962   5.6386   49.058   5.2115 -1.096573 7.678122 
1 1 1   14   15   31 o   36.278   5.1878   15.001   3.6757   10.189   5.3163   19.408   5.0876   29.717   8.5084   42.838   5.9382 -13.12091 10.37568 
1 1 1   14   15   32 o   25.815   6.0651   7.2846   3.7098   9.3205   5.3934   5.4564   5.1109   28.401   8.6872   23.229   8.4660 5.171785 12.13016 
1 1 1   14   15   33 o   20.609   5.8551   3.0835   3.6885   3.3228   5.2450   2.8494   5.1881   20.890   8.3396   20.329   8.2207 0.5609074 11.71020 
1 1 1   14   15   34 o   44.562   4.0447   20.930   3.5982   22.752   5.2314   19.294   4.9568   46.434   5.6332   42.690   5.8056 3.743866 8.089372 
1 1 1   14   15   35 o   26.314   5.4269   7.6311   3.4623   2.0271   5.0752   12.509   4.7352   19.357   8.0190   33.272   7.3143 -13.91484 10.85372 
1 1 1   14   15   36 o   19.541   5.6657   2.3408   3.5423   1.6832   5.2056   2.9080   4.8342   19.159   8.0397   19.923   7.9853 -0.7637005 11.33146 
1 1 1   14   15   37 o   17.513   5.3559  -0.2005   3.5863  -3.2244   5.2502   2.4448   4.9105   15.500   7.1683   19.527   7.9599 -4.027162 10.71188 
1 1 1   14   15   38 o   28.728   5.9057   9.6350   3.6566   7.6604   5.3014   11.427   5.0501   26.032   8.6804   31.423   8.0100 -5.391033 11.81142 
1 1 1   14   15   39 o   45.501   5.3108   23.466   4.6726   26.455   6.5414   20.351   6.6767   49.242   6.6421   41.760   8.2886 7.481869 10.62158 
1 1 1   14   15   40 o   72.977   3.8533   57.119   5.6224   56.164   7.9964   58.053   7.9068   72.299   5.5301   73.654   5.3676 -1.354149 7.706641 
1 1 1   14   15   41 o   77.189   3.8433   63.583   5.9202   69.089   8.6992   58.833   8.0799   80.306   5.4163   74.072   5.4541 6.234398 7.686615 
1 1 1   14   15   42 f   34.430   7.2773   15.100   5.6478   20.831   8.1730   9.8618   7.8136   40.420   10.123   28.441   10.458 11.97886 14.55457 
1 1 1   14   15   43 o   34.788   6.8237   15.581   5.7185   5.2776   8.3048   24.871   7.8859   24.473   10.205   45.103   9.0609 -20.63026 13.64737 
1 1 1   14   15   44 o   30.102   7.6754   11.962   5.9132   13.640   8.7288   10.539   8.0388   31.557   11.107   28.648   10.596 2.908901 15.35071 
1 1 1   14   15   45 o   27.132   11.721   0.0000   0.0000  ?   ?    7.2135   11.638  ?   ?    27.132   11.721      ?      ? 
1 1 1   14   16    0 o   15.927   7.1035   2.2394   4.0475   2.9589   8.3849   2.0209   4.6215   17.868   11.284   13.987   8.6321 0.000000 0.000000 
1 1 1   14   16    1 o   21.162   5.2495   4.1711   2.8923   6.6142   4.0955   1.7402   4.0853   24.519   7.5845   17.806   7.2597 6.713087 10.49891 
1 1 1   14   16    2 o   41.159   3.5564   17.620   2.9194   16.244   4.1440   18.974   4.1135   39.495   5.2463   42.823   4.8029 -3.327980 7.112758 
1 1 1   14   16    3 o   16.815   4.9381   0.5376   2.8663  -1.8954   4.0165   3.0625   4.0916   14.240   6.4701   19.390   7.4617 -5.150244 9.876202 
1 1 1   14   16    4 o   18.420   5.2046   2.2459   2.9001   1.9071   4.0638   2.5975   4.1400   17.957   7.2699   18.883   7.4497 -0.9257851 10.40911 
1 1 1   14   16    5 o   36.671   3.9521   14.111   2.8919   14.896   4.0455   13.291   4.1355   37.784   5.3535   35.557   5.8153 2.227318 7.904241 
1 1 1   14   16    6 o   33.610   4.6217   12.374   2.9927   12.768   4.2119   11.972   4.2531   34.221   6.3913   32.998   6.6778 1.222733 9.243498 
1 1 1   14   16    7 o   49.259   3.1246   25.160   3.0530   22.000   4.3791   28.148   4.2585   46.118   4.7477   52.399   4.0635 -6.281216 6.249237 
1 1 1   14   16    8 o   34.257   4.5572   12.759   3.0401   14.264   4.2363   11.160   4.3655   36.848   5.7483   31.666   7.0733 5.182087 9.114489 
1 1 1   14   16    9 o   73.224   2.2268   54.379   3.2584   57.595   4.6846   51.364   4.5352   75.333   3.1092   71.115   3.1886 4.218147 4.453608 
1 1 1   14   16   10 f   46.024   3.3227   21.918   3.0557   22.223   4.2517   21.591   4.3947   46.394   4.5822   45.655   4.8130 0.7383575 6.645391 
1 1 1   14   16   11 o   69.610   2.3530   49.151   3.2710   45.972   4.4943   52.732   4.7697   67.218   3.3431   72.002   3.3122 -4.784554 4.706056 
1 1 1   14   16   12 o   71.813   2.3369   52.489   3.3508   52.913   4.6194   52.018   4.8679   72.157   3.2009   71.469   3.4056 0.6886368 4.673779 
1 1 1   14   16   13 o   65.843   2.4886   44.189   3.2723   43.621   4.4948   44.829   4.7733   65.424   3.4351   66.262   3.6018 -0.8383408 4.977230 
1 1 1   14   16   14 o   75.507   2.3050   57.824   3.4751   54.325   4.7570   61.829   5.0887   73.067   3.2552   77.947   3.2642 -4.879555 4.609929 
1 1 1   14   16   15 o   64.948   2.6086   43.007   3.3827   40.460   4.6270   45.930   4.9580   62.894   3.6784   67.001   3.6999 -4.107719 5.217281 
1 1 1   14   16   16 o   40.070   4.1351   17.034   3.3034   17.666   4.5569   16.333   4.7957   40.962   5.5623   39.178   6.1203 1.783424 8.270263 
1 1 1   14   16   17 f   38.394   4.4136   15.892   3.2868   13.488   4.5591   18.494   4.7428   34.910   6.7714   41.877   5.6628 -6.966625 8.827202 
1 1 1   14   16   18 o   65.583   2.6662   43.743   3.4830   38.781   4.7331   49.604   5.1439   61.521   3.8467   69.644   3.6930 -8.123272 5.332484 
1 1 1   14   16   19 o   83.292   2.2233   70.481   3.7030   72.372   5.2592   68.621   5.2146   84.413   3.1152   82.172   3.1730 2.240387 4.446602 
1 1 1   14   16   20 o   46.755   3.7527   22.769   3.4942   20.041   4.8171   25.798   5.0763   43.731   5.5077   49.779   5.0988 -6.048470 7.505476 
1 1 1   14   16   21 o   55.413   3.1286   31.700   3.4623   33.001   4.8442   30.340   4.9504   56.632   4.2769   54.194   4.5673 2.438076 6.257162 
1 1 1   14   16   22 o   40.185   4.2220   17.072   3.3911   16.749   4.6989   17.423   4.8989   39.814   5.9010   40.556   6.0397 -0.7416611 8.443944 
1 1 1   14   16   23 o   45.780   3.9181   22.056   3.5841   21.729   5.1539   22.362   4.9877   45.396   5.6766   46.165   5.4020 -0.7695313 7.836192 
1 1 1   14   16   24 o   49.776   3.6329   25.844   3.5968   29.689   5.2230   22.377   4.9604   53.390   4.8914   46.163   5.3728 7.227737 7.265833 
1 1 1   14   16   25 o   44.737   4.0853   21.214   3.6479   20.342   5.2472   22.030   5.0750   43.750   5.9968   45.724   5.5496 -1.973804 8.170653 
1 1 1   14   16   26 o   40.202   4.6753   17.548   3.6281   21.263   5.2879   14.244   4.9871   44.773   5.9052   35.631   7.2500 9.141781 9.350657 
1 1 1   14   16   27 o   22.159   5.9360   4.5954   3.6208   4.2663   5.2136   4.9020   5.0324   21.857   8.4205   22.461   8.3688 -0.6038361 11.87191 
1 1 1   14   16   28 o   34.014   5.4317   13.334   3.6265   10.865   5.2093   15.655   5.0516   30.554   8.3073   37.473   7.0002 -6.918659 10.86347 
1 1 1   14   16   29 o   47.351   3.7964   23.599   3.5929   23.950   5.1882   23.275   4.9805   47.655   5.4434   47.046   5.2933 0.6093445 7.592741 
1 1 1   14   16   30 o   44.162   4.0661   20.807   3.5613   18.193   5.0972   23.301   4.9778   41.240   6.1799   47.085   5.2860 -5.844673 8.132206 
1 1 1   14   16   31 o   21.955   5.8361   4.4725   3.5091   5.8795   5.0843   3.1926   4.8494   23.652   8.4612   20.259   8.0405 3.392668 11.67227 
1 1 1   14   16   32 o   53.467   3.8743   30.265   4.1357   30.259   5.6870   30.270   6.0251   53.552   5.3097   53.381   5.6434 0.1707268 7.748653 
1 1 1   14   16   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   16   34 o   35.336   5.9721   15.342   4.5083   21.700   6.3132   8.7261   6.4401   43.842   7.1999   26.830   9.5303 17.01183 11.94427 
1 1 1   14   16   35 o   18.695   5.9338  -0.7598   4.6358   0.2743   6.6021  -1.7656   6.5109   19.406   8.5896   17.984   8.1891 1.422178 11.86769 
1 1 1   14   16   36 o   37.525   6.2875   17.163   4.6502   17.765   6.4870   16.527   6.6697   38.404   8.6532   36.646   9.1244 1.757797 12.57508 
1 1 1   14   16   37 o   34.690   6.4534   15.085   4.7876   20.774   6.7795   9.4251   6.7619   41.667   8.4300   27.712   9.7734 13.95456 12.90676 
1 1 1   14   16   38 o   19.673   6.1095  -0.1308   4.8288   4.3079   6.8844  -4.4292   6.7747   22.583   9.3464   16.763   7.8708 5.819706 12.21909 
1 1 1   14   16   39 o   20.552   6.3571   0.6594   5.1387   4.8438   7.2665  -3.5266   7.2679   23.268   9.6146   17.835   8.3194 5.432854 12.71424 
1 1 1   14   16   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   17    0 o   15.674   6.8924   2.5907   4.1720   1.1626   7.1408   3.3308   5.1406   15.524   10.054   15.823   9.4304 0.000000 0.000000 
1 1 1   14   17    1 o   32.250   4.6532   11.486   2.9008   10.686   4.0941   12.292   4.1106   31.002   6.7889   33.497   6.3656 -2.495020 9.306484 
1 1 1   14   17    2 o   52.872   2.9027   28.741   3.0669   30.196   4.3536   27.307   4.3211   54.232   4.0139   51.512   4.1943 2.720322 5.805449 
1 1 1   14   17    3 o   38.491   4.0743   15.841   3.0211   18.963   4.3433   12.914   4.2049   42.637   5.0933   34.345   6.3606 8.291931 8.148604 
1 1 1   14   17    4 o   53.427   2.9401   29.367   3.1410   29.515   4.4890   29.225   4.3966   53.547   4.1917   53.307   4.1238 0.2397537 5.880145 
1 1 1   14   17    5 o   17.027   5.1697   0.2783   3.1711   1.5529   4.7066  -0.7813   4.2913   18.440   7.6858   15.613   6.9161 2.826836 10.33940 
1 1 1   14   17    6 o   21.831   5.3578   4.5172   3.0364   7.4694   4.3442   1.6972   4.2457   25.751   7.7806   17.911   7.3680 7.839935 10.71570 
1 1 1   14   17    7 o   50.681   3.1510   26.588   3.1809   29.599   4.5370   23.677   4.4608   53.588   4.2332   47.775   4.6686 5.813393 6.302048 
1 1 1   14   17    8 o   26.264   5.1761   7.5710   3.0923   11.911   4.3902   3.2981   4.3564   32.654   6.9319   19.875   7.6887 12.77960 10.35219 
1 1 1   14   17    9 o   34.972   4.5980   13.336   3.1434   14.015   4.3917   12.623   4.5011   36.300   6.0493   33.645   6.9263 2.654686 9.196012 
1 1 1   14   17   10 o   32.064   5.0434   11.553   3.1596   13.214   4.5232   9.9709   4.4154   34.507   6.7961   29.622   7.4535 4.885349 10.08672 
1 1 1   14   17   11 o   48.107   3.4304   24.165   3.2894   25.724   4.5831   22.509   4.7239   49.807   4.6008   46.407   5.0897 3.400375 6.860896 
1 1 1   14   17   12 o   31.137   5.2328   11.030   3.2578   13.855   4.6263   8.2520   4.5884   35.358   6.7841   26.915   7.9691 8.442801 10.46568 
1 1 1   14   17   13 o   82.678   2.1946   69.472   3.6280   68.046   5.0645   70.975   5.1998   81.811   3.0953   83.546   3.1119 -1.734863 4.389159 
1 1 1   14   17   14 o   57.278   3.2669   34.073   3.7337   36.691   5.2826   31.459   5.2778   59.561   4.4347   54.995   4.7984 4.565353 6.533796 
1 1 1   14   17   15 o   49.412   4.3910   28.749   3.7563   36.752   4.8972   17.312   5.8544   59.748   4.0982   39.075   7.7671 20.67278 8.781990 
1 1 1   14   17   16 o   19.788   5.8130   2.1215   3.7684   2.3895   4.9637   1.7570   5.7898   19.567   7.9940   20.009   8.4414 -0.4420166 11.62591 
1 1 1   14   17   17 o   34.097   5.7144   13.741   3.8238   15.283   4.9748   11.515   5.9778   37.025   6.9737   31.168   9.0545 5.856937 11.42874 
1 1 1   14   17   18 o   22.113   5.9149   4.0276   3.9262   7.5967   5.1908  -0.7444   6.0021   25.923   8.5893   18.303   8.1343 7.620317 11.82972 
1 1 1   14   17   19 o   34.648   5.8270   14.206   4.0061   16.406   5.3950   11.503   5.9812   38.179   7.3268   31.117   9.0627 7.062065 11.65395 
1 1 1   14   17   20 o   26.439   6.2090   8.0183   3.8467   8.9820   4.8925   6.4582   6.2251   27.893   8.2198   24.986   9.3082 2.907438 12.41806 
1 1 1   14   17   21 o   23.837   5.9585   5.8948   3.5976   4.2204   4.9757   7.7289   5.2078   21.549   8.2460   26.125   8.6034 -4.576193 11.91699 
1 1 1   14   17   22 o   19.030   5.7613   0.6236   3.9150  -1.1965   5.1784   3.0520   5.9814   16.725   7.4907   21.335   8.7557 -4.609924 11.52266 
1 1 1   14   17   23 o   27.700   6.3482   7.4208   4.2704   2.6772   5.4326   15.092   6.9084   20.284   8.3376   35.116   9.5752 -14.83225 12.69650 
1 1 1   14   17   24 o   18.092   5.7616  -1.3484   4.4413   0.6023   6.0216  -3.6756   6.5771   19.076   8.3372   17.109   7.9547 1.967430 11.52327 
1 1 1   14   17   25 o   24.593   6.6744   6.2706   4.6465   4.2278   6.2726   8.7546   6.9168   22.179   9.0113   27.007   9.8483 -4.828175 13.34887 
1 1 1   14   17   26 o   25.937   6.7948   7.8311   4.6521   7.4629   6.1937   8.3077   7.0467   25.377   9.3129   26.497   9.8970 -1.120081 13.58970 
1 1 1   14   17   27 o   23.152   6.5364   4.9522   4.6504   6.7929   6.2871   2.7285   6.9105   24.786   9.3304   21.518   9.1564 3.267923 13.07275 
1 1 1   14   17   28 o   20.023   6.1216   1.3400   4.5361   2.7613   6.0565  -0.4758   6.8459   20.785   8.6944   19.262   8.6200 1.523378 12.24326 
1 1 1   14   17   29 f   18.241   5.8545  -1.6241   4.6763   0.3253   6.2848  -4.0419   6.9993   19.092   8.4245   17.390   8.1321 1.701487 11.70910 
1 1 1   14   17   30 o   17.543   5.6802  -2.7649   4.6424   0.8250   6.1984  -7.3514   7.0062   19.248   8.4352   15.838   7.6096 3.410601 11.36036 
1 1 1   14   17   31 o   27.442   6.6080   8.4222   4.8429   15.105   6.9736   2.1969   6.7308   34.138   9.7353   20.746   8.9378 13.39255 13.21592 
1 1 1   14   17   32 o   21.463   6.4932   2.4961   5.0462   4.9595   7.0771  -0.0517   7.1974   23.238   9.5281   19.688   8.8240 3.549156 12.98642 
1 1 1   14   17   33 o   25.013   10.988   0.0000   0.0000  ?   ?    4.2594   10.570  ?   ?    25.013   10.988      ?      ? 
1 1 1   14   18    0 o   27.471   9.2416   11.060   7.0912   21.834   10.263   1.2185   9.8093   37.511   14.484   17.432   11.482 0.000000 0.000000 
1 1 1   14   18    1 o   20.226   8.9015   0.3892   6.9631   0.3892   6.9631  ?   ?    20.226   8.9015  ?   ?       ?      ? 
1 1 1   14   18    2 o   45.144   5.8074   23.529   5.0947   20.566   7.2872   26.361   7.1255   41.491   9.0330   48.797   7.3012 -7.305229 11.61481 
1 1 1   14   18    3 o   21.359   9.0797   2.2716   6.7832   2.2716   6.7832  ?   ?    21.359   9.0797  ?   ?       ?      ? 
1 1 1   14   18    4 o   49.382   5.2245   27.666   4.9155   33.278   6.8963   21.871   7.0081   55.521   6.2105   43.243   8.4031 12.27848 10.44906 
1 1 1   14   18    5 o   28.925   6.0994   8.9082   4.8794   18.118   6.5771  -2.3653   7.2767   39.027   8.6550   18.824   8.5966 20.20345 12.19881 
1 1 1   14   18    6 o   14.422   4.9864 -10.9132   4.8260  -8.6661   6.6364 -13.4352   7.0305   14.931   7.2243   13.914   6.8749 1.016874 9.972745 
1 1 1   14   18    7 o   18.816   5.9745  -1.4197   4.8431   1.7085   6.4336  -5.5109   7.3575   20.381   8.7584   17.251   8.1282 3.129669 11.94897 
1 1 1   14   18    8 o   34.226   6.7235   14.475   4.7920   11.911   6.4631   17.605   7.1412   30.882   9.5228   37.571   9.4942 -6.689762 13.44708 
1 1 1   14   18    9 o   26.548   6.9973   8.2161   4.9597   8.1568   6.5887   8.2937   7.5342   26.358   9.6118   26.739   10.172 -0.3814850 13.99462 
1 1 1   14   18   10 f   20.712   6.1995   1.6851   4.7278   5.7313   6.3050  -3.5124   7.1459   23.622   9.2269   17.802   8.2826 5.820368 12.39907 
1 1 1   14   18   11 o   14.705   7.2418   0.0000   0.0000  ?   ?  -13.1012   7.6226  ?   ?    14.705   7.2418      ?      ? 
1 1 1   14   18   12 f   54.665   4.6280   33.025   5.0252   32.755   6.7282   33.366   7.5572   54.722   6.1477   54.608   6.9196 0.1141396 9.256064 
1 1 1   14   18   13 o   43.251   9.5771   0.0000   0.0000  ?   ?    23.433   8.0645  ?   ?    43.251   9.5771      ?      ? 
1 1 1   14   18   14 o   22.524   6.6337   3.8243   4.9997   5.4891   6.5525   1.5045   7.7349   23.607   9.3536   21.441   9.4092 2.165768 13.26736 
1 1 1   14   18   15 o   28.521   6.9763   10.095   5.0653   12.844   6.6143   6.1959   7.8768   31.960   9.5895   25.082   10.135 6.877880 13.95259 
1 1 1   14   18   16 o   42.173   6.1454   20.911   4.9541   18.571   6.4306   24.327   7.7704   39.475   8.3965   44.871   8.9757 -5.395695 12.29082 
1 1 1   14   18   17 o   27.307   6.6712   8.8393   4.8068   12.752   6.3406   3.5519   7.3708   31.994   9.3351   22.620   9.5329 9.373598 13.34245 
1 1 1   14   18   18 o   52.256   5.2898   33.019   4.9414   40.317   6.4622   22.745   7.6678   61.497   5.2541   43.016   9.1828 18.48115 10.57966 
1 1 1   14   18   19 o   35.087   6.3892   10.803   5.6984   32.938   9.4423  -1.8771   7.1466   51.515   9.5229   18.659   8.5206 32.85555 12.77837 
1 1 1   14   18   20 o   39.653   7.4103   21.744   6.9499   33.785   9.5757   8.3412   10.103   51.979   9.5697   27.326   11.317 24.65299 14.82052 
1 1 1   14   18   21 o   29.459   7.6432   9.3249   6.8318   20.112   9.7359  -1.1397   9.5891   37.486   11.714   21.433   9.8215 16.05291 15.28645 
1 1 1   14   18   22 o   23.416   7.3109   2.3280   6.7556   5.7815   9.9494  -0.6261   9.2020   25.490   10.921   21.342   9.7227 4.147991 14.62171 
1 1 1   14   18   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   18   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   14   19    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0    0 o  216.077   3.6736  465.951   15.745  448.290   20.900  489.129   23.943  211.394   4.9493  220.760   5.4301 0.000000 0.000000 
1 1 1   15    0    1 o  108.839   2.7916  118.808   6.0679  118.808   6.0679  118.808   6.0679  108.839   2.7916  108.839   2.7916 0.000000 0.000000 
1 1 1   15    0    2 o  139.752   2.2018  196.304   6.0499  198.568   7.9109  193.115   9.3898  140.761   2.8126  138.743   3.3884 0.000000 0.000000 
1 1 1   15    0    3 o   65.432   3.3177   42.699   4.0649   40.954   4.9552   46.291   7.1081   63.574   3.9282   67.291   5.3477 0.000000 0.000000 
1 1 1   15    0    4 o   29.545   6.8102   12.668   3.9327   15.538   4.7987   6.7958   6.8630   37.555   7.1104   21.535   11.617 0.000000 0.000000 
1 1 1   15    0    5 o   68.066   3.2618   46.516   4.1700   45.337   5.1120   48.861   7.2092   66.943   3.8446   69.189   5.2704 0.000000 0.000000 
1 1 1   15    0    6 o  126.599   2.2608  161.066   5.5812  162.115   7.1716  159.454   8.8877  127.168   2.8228  126.030   3.5321 0.000000 0.000000 
1 1 1   15    0    7 o  117.394   2.3066  136.993   5.2276  133.306   6.5593  143.411   8.6547  115.295   2.8484  119.492   3.6288 0.000000 0.000000 
1 1 1   15    0    8 o   57.064   3.8416   32.025   4.0802   29.157   4.9320   38.245   7.2631   53.316   4.6945   60.813   6.0823 0.000000 0.000000 
1 1 1   15    0    9 o  144.906   2.2368  210.448   6.3606  210.066   8.2517  211.008   9.9843  144.779   2.8522  145.032   3.4464 0.000000 0.000000 
1 1 1   15    0   10 o  146.711   2.2276  215.534   6.4186  214.348   8.3340  217.265   10.063  146.249   2.8517  147.173   3.4230 0.000000 0.000000 
1 1 1   15    0   11 o  103.596   2.3656  108.734   4.6924  111.235   5.9014  104.434   7.7378  105.304   2.8065  101.887   3.8088 0.000000 0.000000 
1 1 1   15    0   12 o   55.941   3.7444   30.735   3.8762   28.113   4.6604   36.620   6.9819   52.381   4.5126   59.500   5.9764 0.000000 0.000000 
1 1 1   15    0   13 o  100.761   2.3819  100.351   4.5740   96.611   5.6359  107.569   7.8289   98.112   2.8777  103.411   3.7965 0.000000 0.000000 
1 1 1   15    0   14 o  126.030   2.2303  155.412   5.4020  145.799   6.6859  173.486   9.1678  120.591   2.7754  131.470   3.4921 0.000000 0.000000 
1 1 1   15    0   15 o  115.024   2.3039  131.642   5.0919  128.620   6.3532  137.070   8.5145  113.247   2.8088  116.802   3.6527 0.000000 0.000000 
1 1 1   15    0   16 o   98.032   2.4305   95.412   4.5383   92.702   5.6008  100.593   7.7445   96.094   2.9202   99.970   3.8862 0.000000 0.000000 
1 1 1   15    0   17 o   42.583   5.4197   19.172   3.9062   18.409   4.7224   20.823   6.9511   42.408   5.5992   42.758   9.2813 0.000000 0.000000 
1 1 1   15    0   18 o   36.999   6.7655   16.954   4.0678   18.265   4.9222   14.129   7.2247   41.828   6.1125   32.170   12.072 0.000000 0.000000 
1 1 1   15    0   19 o  107.935   2.3758  117.790   4.9312  120.015   6.2283  114.053   8.0727  109.381   2.8514  106.490   3.8009 0.000000 0.000000 
1 1 1   15    0   20 o   80.901   2.7896   63.936   4.2767   59.547   5.2206   72.892   7.4573   76.880   3.4097   84.922   4.4159 0.000000 0.000000 
1 1 1   15    0   21 o  122.046   2.3112  149.409   5.4600  149.136   6.9178  149.859   8.8918  121.952   2.8397  122.139   3.6472 0.000000 0.000000 
1 1 1   15    0   22 o  167.803   2.2922  282.831   7.6342  286.804   10.258  277.897   11.430  169.156   3.0343  166.450   3.4366 0.000000 0.000000 
1 1 1   15    0   23 o   85.094   2.7579   73.841   4.3441   75.296   5.2855   70.812   7.6261   86.548   3.0619   83.639   4.5879 0.000000 0.000000 
1 1 1   15    0   24 o  161.397   2.2597  261.151   7.1959  260.758   9.4539  261.692   11.095  161.288   2.9329  161.505   3.4384 0.000000 0.000000 
1 1 1   15    0   25 o   62.991   3.4833   41.517   3.9525   43.053   4.7696   38.152   7.0617   65.233   3.6804   60.749   5.9152 0.000000 0.000000 
1 1 1   15    0   26 o   24.106   7.5760   8.6020   3.8206   9.1618   4.5536   7.2708   7.0222   26.115   9.5053   22.098   11.800 0.000000 0.000000 
1 1 1   15    0   27 o   49.221   4.7041   26.182   3.9126   27.106   4.6991   24.094   7.0647   51.349   4.6474   47.094   8.1802 0.000000 0.000000 
1 1 1   15    0   28 o  164.171   2.2660  270.672   7.3725  273.107   9.8410  267.557   11.130  165.047   2.9834  163.295   3.4113 0.000000 0.000000 
1 1 1   15    0   29 o   38.854   7.3418   22.532   4.1049   25.017   4.5792   12.365   9.2621   49.250   4.7295   28.459   13.901 0.000000 0.000000 
1 1 1   15    0   30 o   91.926   2.4713   84.245   4.2908   82.554   5.2587   87.613   7.4217   90.647   2.9072   93.205   3.9973 0.000000 0.000000 
1 1 1   15    0   31 o   63.521   3.4304   42.030   3.9528   43.359   4.7845   39.173   7.0156   65.453   3.6792   61.588   5.7908 0.000000 0.000000 
1 1 1   15    0   32 o   35.562   6.4491   18.626   3.8792   23.476   4.7150   8.4667   6.8245   47.539   5.0606   23.585   11.864 0.000000 0.000000 
1 1 1   15    0   33 o   74.449   2.9053   57.613   3.9845   60.400   4.8801   52.037   6.9011   77.439   3.1623   71.459   4.8748 0.000000 0.000000 
1 1 1   15    0   34 o   86.683   2.5937   75.738   4.1924   75.663   5.1023   75.894   7.3555   86.746   2.9484   86.619   4.2680 0.000000 0.000000 
1 1 1   15    0   35 o   88.134   3.9429   76.999   6.4658   73.136   7.8007   85.481   11.558   84.924   4.6216   91.343   6.3895 0.000000 0.000000 
1 1 1   15    0   36 o  184.711   2.3737  341.486   8.6947  334.782   11.546  350.269   13.215  182.660   3.1625  186.762   3.5408 0.000000 0.000000 
1 1 1   15    0   37 o   95.491   2.4677   92.880   4.5189   95.896   5.7161   87.854   7.3791   97.689   2.9315   93.293   3.9704 0.000000 0.000000 
1 1 1   15    0   38 o   84.549   2.6927   72.708   4.3696   74.179   5.5266   70.254   7.1366   85.823   3.2297   83.275   4.3094 0.000000 0.000000 
1 1 1   15    0   39 o   41.021   5.7723   19.458   3.9293   20.613   4.9082   17.398   6.5572   44.116   5.7161   37.926   10.030 0.000000 0.000000 
1 1 1   15    0   40 o   29.273   5.4075   13.002   3.9832   21.243   5.0029  -1.2684   6.5832   44.801   5.7347   13.746   9.1695 0.000000 0.000000 
1 1 1   15    0   41 o   12.428   5.8248  -1.5705   3.9080   1.6784   4.8848  -7.3475   6.5138   14.144   8.8028   10.713   7.6303 0.000000 0.000000 
1 1 1   15    0   42 o   35.539   6.6374   16.269   3.9731   18.499   4.9425   12.195   6.6795   41.961   6.1120   29.117   11.784 0.000000 0.000000 
1 1 1   15    0   43 o   22.017   7.3443   7.4855   4.0711   9.9519   5.1396   3.3316   6.6698   26.701   10.235   17.333   10.535 0.000000 0.000000 
1 1 1   15    0   44 o   45.808   4.8207   21.585   4.1020   19.740   5.1285   24.862   6.8345   43.514   6.0159   48.102   7.5342 0.000000 0.000000 
1 1 1   15    0   45 o   86.034   2.8140   75.666   4.6998   78.254   6.0780   71.818   7.4118   88.028   3.4639   84.040   4.4358 0.000000 0.000000 
1 1 1   15    0   46 o   38.391   6.4841   16.668   4.2387   13.491   5.3491   22.029   6.9488   32.896   9.3915   43.886   8.9428 0.000000 0.000000 
1 1 1   15    0   47 o   59.248   3.8482   35.372   4.3954   31.285   5.5703   42.115   7.1552   54.861   5.1617   63.634   5.7090 0.000000 0.000000 
1 1 1   15    0   48 o   36.652   6.7305   19.080   4.3347   24.701   5.5088   9.9415   7.0240   48.244   5.8522   25.060   12.122 0.000000 0.000000 
1 1 1   15    0   49 o   76.157   3.1471   58.924   4.6691   57.687   6.0194   60.792   7.3978   75.295   4.0214   77.020   4.8419 0.000000 0.000000 
1 1 1   15    0   50 f   59.725   4.0813   38.347   4.5972   42.084   5.9627   32.871   7.2189   63.955   4.7127   55.494   6.6646 0.000000 0.000000 
1 1 1   15    0   51 o   16.555   7.1776   2.7857   4.3445   1.6536   5.5369   4.5993   7.0079   14.602   9.1997   18.508   11.020 0.000000 0.000000 
1 1 1   15    0   52 o   16.104   7.0530   1.6170   4.4320  -1.1446   5.7388   5.6981   6.9764   12.648   8.4681   19.560   11.281 0.000000 0.000000 
1 1 1   15    0   53 o   74.867   3.2806   59.255   4.6698   65.613   6.0454   49.849   7.3534   80.370   3.7788   69.365   5.3638 0.000000 0.000000 
1 1 1   15    0   54 o   17.372   7.3347   3.4047   4.3166   1.6902   5.4406   6.3174   7.0913   14.501   9.1297   20.243   11.482 0.000000 0.000000 
1 1 1   15    0   55 o   67.632   4.0037   47.747   5.3380   45.470   7.5004   50.084   7.5985   65.908   5.7744   69.355   5.5474 0.000000 0.000000 
1 1 1   15    0   56 o   18.045   7.4819   3.7890   4.2567   1.9048   5.2129   7.5595   7.3742   14.446   9.0325   21.643   11.930 0.000000 0.000000 
1 1 1   15    0   57 f   14.516   6.7198  -0.1885   4.3123  -1.6597   5.2363   2.9123   7.6019   11.692   7.9074   17.339   10.867 0.000000 0.000000 
1 1 1   15    0   58 o   80.114   3.2684   68.315   4.8408   73.846   6.0204   58.198   8.1422   85.331   3.5408   74.897   5.4946 0.000000 0.000000 
1 1 1   15    0   59 o   40.656   6.7659   20.894   4.3386   22.329   5.2226   17.700   7.7943   45.590   5.8847   35.721   12.185 0.000000 0.000000 
1 1 1   15    0   60 o   56.304   4.3281   33.423   4.4008   32.923   5.2919   34.545   7.9241   56.282   4.7671   56.325   7.2253 0.000000 0.000000 
1 1 1   15    0   61 o   13.929   6.4559  -0.0355   4.4689   2.4419   5.3839  -5.5238   8.0134   15.037   9.2989   12.821   8.9580 0.000000 0.000000 
1 1 1   15    0   62 o   18.124   8.1494   0.4622   6.1952  -4.2500   7.7940   8.5481   10.210   13.153   9.1311   23.094   13.501 0.000000 0.000000 
1 1 1   15    0   63 o   29.024   6.7524   11.790   5.8561   23.444   7.4307  -7.3123   9.5135   44.452   9.5241   13.597   9.5746 0.000000 0.000000 
1 1 1   15    0   64 o   26.668   9.4747   8.9395   6.3916   3.2220   7.7459   21.139   11.315   17.477   10.960   35.859   15.458 0.000000 0.000000 
1 1 1   15    0   65 o   53.932   9.4409   33.341   9.3192   33.341   9.3192   33.341   9.3192   53.932   9.4409   53.932   9.4409 0.000000 0.000000 
1 1 1   15    0   66 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0   67 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0   68 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0   69 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0   70 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    0   71 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1    0 o   71.337   3.1861   52.239   4.3261   53.965   5.4641   49.340   7.0818   73.109   3.7580   69.565   5.1462 0.000000 0.000000 
1 1 1   15    1    1 o   59.196   2.5184   35.163   2.9803   33.926   4.2144   36.401   4.2150   58.151   3.6237   60.242   3.4984 -2.090290 5.036880 
1 1 1   15    1    2 o  116.751   1.5953  136.434   3.7243  132.934   5.2159  140.075   5.3196  115.224   2.2634  118.279   2.2488 -3.055168 3.190568 
1 1 1   15    1    3 o  163.025   1.5998  266.113   5.2161  265.670   7.4050  266.548   7.3485  162.889   2.2730  163.160   2.2519 -0.2708130 3.199667 
1 1 1   15    1    4 o   72.726   2.2034   52.861   3.2002   49.809   4.3883   56.328   4.6770   70.491   3.1127   74.962   3.1196 -4.470718 4.406897 
1 1 1   15    1    5 o   63.836   2.3728   41.026   3.0162   37.136   4.3072   44.769   4.2251   60.845   3.5395   66.827   3.1612 -5.982231 4.745665 
1 1 1   15    1    6 o  105.832   1.6610  112.141   3.5153  113.323   5.0151  110.999   4.9289  106.380   2.3572  105.285   2.3407 1.095345 3.321949 
1 1 1   15    1    7 o  114.497   1.6150  131.263   3.6981  132.319   5.2420  130.216   5.2180  114.956   2.2800  114.038   2.2878 0.9178009 3.229939 
1 1 1   15    1    8 o  116.189   1.6020  135.160   3.7226  136.849   5.2875  133.501   5.2419  116.908   2.2614  115.469   2.2698 1.439476 3.204064 
1 1 1   15    1    9 o  119.836   1.5856  143.787   3.8001  143.729   5.3558  143.846   5.3928  119.812   2.2351  119.860   2.2496 -0.4804993E-01 3.171166 
1 1 1   15    1   10 o   81.707   2.1742   66.529   3.5358   63.213   4.7299   70.729   5.3233   79.418   2.9778   83.995   3.1688 -4.576218 4.348426 
1 1 1   15    1   11 o   98.329   1.6762   96.807   3.2961   98.207   4.7005   95.452   4.6232   99.029   2.3733   97.630   2.3677 1.398712 3.352407 
1 1 1   15    1   12 o  124.132   1.9337  157.959   4.5165  143.423   7.6495  165.738   5.5960  119.602   3.1979  128.661   2.1747 -9.058914 3.867303 
1 1 1   15    1   13 o  216.186   1.8422  468.108   7.9642  462.979   11.156  473.440   11.373  214.980   2.5946  217.392   2.6159 -2.412003 3.684434 
1 1 1   15    1   14 o  147.001   2.0415  210.186   5.7728  194.827   7.1273  239.475   9.8426  139.459   2.5553  154.542   3.1845 -15.08243 4.082963 
1 1 1   15    1   15 o  236.567   1.9625  560.586   9.2825  552.524   12.941  569.130   13.322  234.819   2.7555  238.315   2.7951 -3.495529 3.924954 
1 1 1   15    1   16 o   54.166   3.8719   29.259   3.9372   28.671   4.7803   30.497   6.9427   53.402   4.4757   54.931   6.3195 -1.528358 7.743878 
1 1 1   15    1   17 o   38.045   3.6500   14.656   2.7583   16.472   3.8779   12.797   3.9240   40.461   4.7922   35.629   5.5069 4.832420 7.300019 
1 1 1   15    1   18 o   75.028   1.9789   56.361   2.9661   52.703   4.1344   60.242   4.2577   72.518   2.8506   77.538   2.7456 -5.019562 3.957795 
1 1 1   15    1   19 o   61.430   2.3443   37.799   2.8732   41.623   4.1426   34.253   3.9885   64.426   3.2150   58.435   3.4128 5.991810 4.688643 
1 1 1   15    1   20 o  121.106   1.5596  146.866   3.7771  150.106   5.3541  143.656   5.3292  122.437   2.1865  119.775   2.2247 2.662010 3.119281 
1 1 1   15    1   21 o   58.738   2.4655   34.670   2.8880   31.503   4.0678   37.889   4.1010   56.021   3.6306   61.455   3.3366 -5.434139 4.930951 
1 1 1   15    1   22 o   60.329   2.3839   36.513   2.8744   38.436   4.1016   34.656   4.0294   61.894   3.3134   58.765   3.4284 3.128925 4.767862 
1 1 1   15    1   23 o   55.845   2.5279   31.311   2.8228   30.478   3.9754   32.158   4.0091   55.093   3.6079   56.596   3.5418 -1.502899 5.055801 
1 1 1   15    1   24 o   41.655   4.4205   21.617   3.0467   31.214   3.9716   7.8924   4.7493   55.755   3.5617   27.555   8.0919 28.19998 8.841099 
1 1 1   15    1   25 o  153.988   1.7216  238.015   5.2378  234.811   8.0309  240.387   6.9096  153.060   2.6235  154.916   2.2301 -1.856003 3.443244 
1 1 1   15    1   26 o  146.382   1.5565  214.344   4.5530  221.593   6.6058  207.783   6.2841  148.735   2.2207  144.030   2.1815 4.704819 3.112959 
1 1 1   15    1   27 o  135.491   1.5380  183.882   4.1678  184.073   5.9026  183.692   5.8856  135.561   2.1771  135.421   2.1731 0.1401978 3.076058 
1 1 1   15    1   28 o   73.979   1.9899   54.872   2.9321   48.427   4.0816   61.746   4.2149   69.481   2.9372   78.476   2.6855 -8.995125 3.979778 
1 1 1   15    1   29 o   88.907   1.7278   79.136   3.0705   75.866   4.2666   82.649   4.4223   87.003   2.4520   90.811   2.4349 -3.808014 3.455542 
1 1 1   15    1   30 o   46.802   3.0153   22.274   2.7548   16.484   3.8374   28.431   3.9570   40.425   4.7463   53.179   3.7205 -12.75415 6.030686 
1 1 1   15    1   31 o  111.003   1.5755  123.467   3.4959  118.369   4.9211  128.660   4.9672  108.686   2.2639  113.319   2.1917 -4.633324 3.150988 
1 1 1   15    1   32 o   55.467   2.4883   30.950   2.7569   32.796   3.9037   29.114   3.8940   57.126   3.4167   53.808   3.6184 3.318344 4.976629 
1 1 1   15    1   33 o   25.253   5.0118   6.6894   2.6875   8.3532   3.7696   4.9696   3.8326   28.060   6.7824   22.446   7.3805 5.613539 10.02359 
1 1 1   15    1   34 o   68.846   2.0845   47.624   2.8673   45.125   4.0529   50.128   4.0571   67.029   3.0232   70.662   2.8708 -3.633087 4.169060 
1 1 1   15    1   35 o   24.661   4.7361   6.0950   2.6638   10.336   3.7977   1.9878   3.7373   31.313   6.2854   18.008   7.0865 13.30530 9.472301 
1 1 1   15    1   36 o   18.939   5.0873   2.6368   2.6719   3.2698   3.7146   1.9581   3.8460   19.725   7.2147   18.153   7.1744 1.572428 10.17467 
1 1 1   15    1   37 o   54.094   2.5775   29.472   2.7796   32.637   3.9766   26.448   3.8868   56.950   3.4913   51.238   3.7929 5.712353 5.155076 
1 1 1   15    1   38 o   71.577   2.0054   51.467   2.8706   52.179   4.0629   50.758   4.0563   72.073   2.8186   71.081   2.8533 0.9922409 4.010706 
1 1 1   15    1   39 o   73.129   2.0014   53.753   2.9266   54.122   4.1061   53.371   4.1725   73.389   2.7975   72.869   2.8630 0.5195694 4.002825 
1 1 1   15    1   40 o   45.351   3.0453   20.857   2.7541   19.127   3.9076   22.565   3.8823   43.454   4.4963   47.248   4.1084 -3.794807 6.090611 
1 1 1   15    1   41 o   42.638   3.2703   18.482   2.7661   15.620   3.8691   21.473   3.9562   39.213   4.9334   46.064   4.2942 -6.850445 6.540528 
1 1 1   15    1   42 o   35.812   4.0547   13.330   2.8303   12.149   4.0156   14.497   3.9898   33.916   6.1459   37.707   5.2906 -3.790668 8.109420 
1 1 1   15    1   43 o   61.141   2.4000   37.694   2.9249   33.650   4.0724   42.002   4.2035   57.734   3.5268   64.547   3.2561 -6.812691 4.800099 
1 1 1   15    1   44 o   22.352   5.3700   4.8632   2.9002   6.1223   4.1153   3.6208   4.0879   24.197   7.6266   20.507   7.5620 3.689404 10.74003 
1 1 1   15    1   45 o   53.592   2.7743   29.132   2.9707   30.599   4.1995   27.662   4.2028   54.963   3.8203   52.221   4.0240 2.741428 5.548680 
1 1 1   15    1   46 o   22.603   5.4579   5.0067   3.0074   3.5903   4.2792   6.3891   4.2275   20.626   7.7108   24.580   7.7264 -3.954380 10.91574 
1 1 1   15    1   47 o   51.453   3.0100   26.972   3.0972   27.157   4.3618   26.783   4.3987   51.639   4.2234   51.268   4.2900 0.3715248 6.020012 
1 1 1   15    1   48 o   17.893   5.1930   0.8765   3.1138   3.4287   4.4002  -1.6835   4.4070   20.470   7.7774   15.316   6.8835 5.154444 10.38605 
1 1 1   15    1   49 o   19.982   5.3578   2.6108   3.1294  -0.2545   4.3525   5.6771   4.5026   16.409   7.1296   23.555   7.9997 -7.146008 10.71566 
1 1 1   15    1   50 o   38.318   4.2482   15.307   3.2551   15.603   4.6042   15.011   4.6027   38.704   5.9480   37.932   6.0671 0.7717972 8.496384 
1 1 1   15    1   51 o   66.484   2.5713   44.896   3.4072   40.029   4.7333   50.130   4.9085   62.706   3.7742   70.262   3.4930 -7.556156 5.142566 
1 1 1   15    1   52 o   59.897   2.7698   36.595   3.3177   37.216   4.7266   35.992   4.6580   60.399   3.9128   59.395   3.9212 1.003868 5.539500 
1 1 1   15    1   53 o   41.280   4.1267   18.138   3.2443   22.665   4.6430   13.819   4.5352   46.868   4.9533   35.692   6.6018 11.17563 8.253434 
1 1 1   15    1   54 o   52.202   3.0704   28.031   3.1970   29.739   4.4658   26.236   4.5786   53.896   4.1430   50.508   4.5326 3.388844 6.140775 
1 1 1   15    1   55 o   64.717   2.4990   42.686   3.2267   39.008   4.5323   46.465   4.5947   61.844   3.6643   67.589   3.3990 -5.745590 4.998035 
1 1 1   15    1   56 o   82.424   2.0558   68.743   3.3879   66.435   4.7451   71.142   4.8386   81.006   2.9289   83.841   2.8856 -2.835716 4.111574 
1 1 1   15    1   57 o   47.186   3.2542   22.921   3.0508   19.643   4.2432   26.430   4.3895   43.614   4.8646   50.759   4.3239 -7.145260 6.508436 
1 1 1   15    1   58 f   16.357   4.9540   0.1255   2.9332  -1.2432   4.1275   1.5218   4.1691   14.996   6.7025   17.717   7.2969 -2.721955 9.908003 
1 1 1   15    1   59 f   21.592   5.4210   4.5357   2.9926   3.0531   4.2198   6.0360   4.2448   19.524   7.5643   23.660   7.7673 -4.135874 10.84205 
1 1 1   15    1   60 o   16.053   4.9592  -0.7417   3.0994  -2.9281   4.3527   1.5070   4.4144   14.119   6.5286   17.987   7.4668 -3.868613 9.918438 
1 1 1   15    1   61 o   20.206   5.5374   3.2736   3.2187   2.1714   4.4494   4.4836   4.6619   18.716   7.5946   21.695   8.0605 -2.979414 11.07478 
1 1 1   15    1   62 o   74.090   2.5100   55.932   3.7175   58.288   5.3481   53.728   5.1710   75.603   3.5369   72.576   3.5625 3.027931 5.020084 
1 1 1   15    1   63 f   21.002   5.6049   0.2804   4.0725   9.2703   5.7480  -8.7811   5.7708   28.320   9.0229   13.685   6.6517 14.63453 11.20974 
1 1 1   15    1   64 o   22.209   6.7097   2.0851   5.2692   2.0000   7.8085   2.1563   7.1399   22.501   9.6587   21.917   9.3161 0.5841522 13.41935 
1 1 1   15    1   65 o   19.789   9.5183 -11.1032   11.034 -11.1032   11.034  ?   ?    19.789   9.5183  ?   ?       ?      ? 
1 1 1   15    1   66 o  130.918   5.8618  190.983   15.073  202.658   23.869  183.240   19.438  132.962   8.9760  128.873   7.5417 4.088669 11.72366 
1 1 1   15    1   67 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1   68 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1   69 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1   70 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    1   71 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    2    0 o   89.163   2.6331   77.937   4.5762   70.615   5.7942   90.077   7.4608   83.756   3.4719   94.570   3.9596 0.000000 0.000000 
1 1 1   15    2    1 o  107.068   1.6545  114.742   3.5421  118.036   5.0663  111.593   4.9542  108.571   2.3332  105.566   2.3465 3.005402 3.309048 
1 1 1   15    2    2 o   86.774   1.8590   75.423   3.2262   75.916   4.5821   74.938   4.5433   87.055   2.6317   86.493   2.6264 0.5621338 3.718038 
1 1 1   15    2    3 o  123.608   1.5749  152.962   3.8931  155.182   5.5340  150.788   5.4777  124.496   2.2226  122.720   2.2318 1.776054 3.149714 
1 1 1   15    2    4 o  176.233   1.6529  311.005   5.8258  311.807   8.2191  310.195   8.2588  176.462   2.3289  176.003   2.3462 0.4584351 3.305793 
1 1 1   15    2    5 o   78.261   2.9502   66.208   4.1545   74.474   5.0927   49.765   7.1832   86.205   2.9539   70.317   5.1077 15.88786 5.900346 
1 1 1   15    2    6 o   45.824   3.2529   21.120   2.9790   21.453   4.1544   20.768   4.2740   46.201   4.4960   45.447   4.7022 0.7543945 6.505774 
1 1 1   15    2    7 o   44.884   3.6382   20.496   3.2127   18.905   4.8961   21.699   4.2574   43.307   5.6528   46.461   4.5818 -3.153339 7.276416 
1 1 1   15    2    8 o  137.096   1.5782  187.949   4.3246  195.764   6.2479  180.761   5.9920  139.828   2.2341  134.363   2.2298 5.464615 3.156469 
1 1 1   15    2    9 o  162.922   1.6080  265.670   5.2383  260.862   7.3057  270.757   7.5148  161.407   2.2631  164.438   2.2850 -3.030807 3.216060 
1 1 1   15    2   10 o   89.617   1.9511   79.389   3.4289   75.309   4.3862   85.802   5.4986   86.709   2.5292   92.524   2.9715 -5.814331 3.902142 
1 1 1   15    2   11 o  119.166   1.5871  142.158   3.7815  140.805   5.2788  143.585   5.4196  118.585   2.2258  119.747   2.2630 -1.162003 3.174116 
1 1 1   15    2   12 o   77.783   2.2314   59.617   3.4175   66.448   5.4313   55.140   4.3970   81.395   3.3363   74.170   2.9642 7.225632 4.462898 
1 1 1   15    2   13 o   71.376   2.4210   51.957   3.3587   47.137   5.2811   55.231   4.3524   68.520   3.8537   74.232   2.9316 -5.712006 4.842014 
1 1 1   15    2   14 o  119.563   1.5866  143.151   3.7937  142.384   5.3819  143.910   5.3485  119.243   2.2567  119.882   2.2307 -0.6391830 3.173117 
1 1 1   15    2   15 o  102.370   1.6774  104.929   3.4338  102.258   4.8192  107.685   4.8939  101.046   2.3847  103.694   2.3598 -2.648155 3.354880 
1 1 1   15    2   16 o   70.131   2.1398   49.264   2.9919   44.099   4.1599   54.797   4.3061   66.320   3.1363   73.941   2.9118 -7.621460 4.279603 
1 1 1   15    2   17 o   60.805   2.5550   36.891   3.0857   38.829   4.6925   35.415   4.0958   62.194   3.7725   59.416   3.4467 2.778126 5.109917 
1 1 1   15    2   18 o   68.028   2.2127   46.427   3.0023   50.944   4.2843   42.068   4.2083   71.288   3.0049   64.767   3.2488 6.520996 4.425433 
1 1 1   15    2   19 o   48.415   2.9796   23.570   2.8823   22.366   4.0751   24.776   4.0772   47.171   4.3195   49.659   4.1052 -2.488083 5.959137 
1 1 1   15    2   20 o   59.987   2.3975   36.094   2.8300   27.979   3.8860   45.259   4.1295   52.791   3.6805   67.182   3.0733 -14.39115 4.794941 
1 1 1   15    2   21 o   93.565   1.7189   87.709   3.2162   85.954   4.5462   89.467   4.5505   92.627   2.4541   94.504   2.4076 -1.877090 3.437850 
1 1 1   15    2   22 f   76.524   2.0863   58.978   3.1782   62.478   4.3782   55.078   4.6208   78.947   2.7729   74.101   3.1179 4.846497 4.172551 
1 1 1   15    2   23 o  178.071   1.6574  317.565   5.9008  321.350   8.4668  313.990   8.2284  179.100   2.3637  177.042   2.3239 2.057571 3.314729 
1 1 1   15    2   24 o   82.622   2.4583   73.610   3.7685   89.515   4.8891   50.327   5.9153   94.507   2.5866   70.736   4.1812 23.77097 4.916634 
1 1 1   15    2   25 o   94.371   1.9115   88.591   3.5423   92.824   5.6233   85.807   4.5609   96.205   2.9226   92.536   2.4644 3.669075 3.822911 
1 1 1   15    2   26 o  151.238   1.5739  229.033   4.7591  225.663   6.6317  232.611   6.8336  150.093   2.2092  152.382   2.2423 -2.288940 3.147761 
1 1 1   15    2   27 o  134.365   1.7083  180.800   4.5259  181.626   7.0222  180.214   5.9193  134.604   2.6085  134.126   2.2066 0.4776459 3.416611 
1 1 1   15    2   28 o   64.458   2.2234   41.702   2.8658   40.724   4.0445   42.687   4.0614   63.697   3.1748   65.218   3.1137 -1.521145 4.446838 
1 1 1   15    2   29 o   37.337   3.7037   14.176   2.7433   16.075   3.8543   12.227   3.9053   39.916   4.8281   34.758   5.6179 5.158012 7.407473 
1 1 1   15    2   30 o   36.355   3.8565   13.644   2.7161   15.477   3.8122   11.754   3.8707   39.157   4.8678   33.554   5.9830 5.603416 7.713095 
1 1 1   15    2   31 f  118.461   1.5753  140.622   3.7322  140.392   5.2873  140.850   5.2690  118.364   2.2335  118.558   2.2221 -0.1942215 3.150584 
1 1 1   15    2   32 o   64.187   2.2823   41.440   2.9249   44.163   4.1327   38.706   4.1400   66.313   3.1161   62.062   3.3354 4.251156 4.564521 
1 1 1   15    2   33 o   84.501   1.8168   71.627   3.0704   71.725   4.3282   71.527   4.3565   84.561   2.5592   84.442   2.5796 0.1186752 3.633686 
1 1 1   15    2   34 o   89.615   1.7741   80.533   3.1783   83.877   4.5341   77.304   4.4564   91.446   2.4791   87.783   2.5383 3.662674 3.548121 
1 1 1   15    2   35 o   82.754   1.8768   68.700   3.1058   67.248   4.3459   70.215   4.4401   81.861   2.6544   83.647   2.6540 -1.786354 3.753659 
1 1 1   15    2   36 o   40.510   3.5281   16.775   2.7823   12.188   3.8639   21.714   4.0097   34.640   5.5772   46.380   4.3227 -11.73981 7.056289 
1 1 1   15    2   37 o   48.794   2.9358   24.123   2.8458   20.874   4.0143   27.407   4.0350   45.448   4.4163   52.141   3.8693 -6.692471 5.871593 
1 1 1   15    2   38 o  108.053   1.6260  117.119   3.5138  116.026   4.9462  118.232   4.9927  107.544   2.2996  108.561   2.2995 -1.017242 3.252050 
1 1 1   15    2   39 o   40.238   3.4781   16.438   2.7953   17.594   3.9912   15.325   3.9161   41.641   4.7924   38.834   5.0421 2.807648 6.956285 
1 1 1   15    2   40 o   66.399   2.2192   44.359   2.9467   44.937   4.2025   43.800   4.1329   66.823   3.1445   65.974   3.1322 0.8495636 4.438307 
1 1 1   15    2   41 o   19.461   5.0674   2.2006   2.8592  -1.1721   3.9610   5.8699   4.1314   15.001   6.6447   23.921   7.6525 -8.920107 10.13473 
1 1 1   15    2   42 o   51.328   2.8542   26.647   2.9274   25.143   4.0925   28.224   4.1893   49.834   4.1061   52.822   3.9655 -2.987675 5.708334 
1 1 1   15    2   43 o   96.690   1.7645   93.823   3.4097   90.150   4.7175   97.842   4.9339   94.712   2.4905   98.668   2.5002 -3.956039 3.528959 
1 1 1   15    2   44 o   61.268   2.5281   38.019   3.0882   34.544   4.3619   41.512   4.3730   58.426   3.7328   64.110   3.4105 -5.684364 5.056238 
1 1 1   15    2   45 o   73.626   2.1975   54.682   3.2357   54.216   4.5454   55.161   4.6072   73.310   3.1001   73.943   3.1154 -0.6330566 4.395066 
1 1 1   15    2   46 o   64.715   2.5089   42.403   3.2463   42.367   4.6444   42.437   4.5394   64.679   3.5904   64.751   3.5052 -0.7259369E-01 5.017710 
1 1 1   15    2   47 o   63.965   2.5661   41.615   3.2722   44.600   4.5752   38.489   4.6819   66.364   3.4470   61.566   3.8023 4.797924 5.132222 
1 1 1   15    2   48 o   78.259   2.2043   61.907   3.4500   61.897   4.8916   61.917   4.8666   78.250   3.1256   78.268   3.1089 -0.1758575E-01 4.408527 
1 1 1   15    2   49 o   21.256   5.6507   3.8422   3.2697   3.1891   4.5191   4.5597   4.7366   20.280   7.8340   22.231   8.1455 -1.950935 11.30136 
1 1 1   15    2   50 o   45.901   3.6880   21.768   3.3845   21.188   4.7947   22.344   4.7782   45.268   5.2958   46.533   5.1342 -1.264244 7.376039 
1 1 1   15    2   51 o   33.552   5.1454   12.427   3.3531   11.789   4.6995   13.089   4.7856   32.620   7.3757   34.484   7.1763 -1.863941 10.29078 
1 1 1   15    2   52 o   46.340   3.6394   22.345   3.3501   24.665   4.6695   19.883   4.8091   48.943   4.7704   43.737   5.4977 5.206066 7.278811 
1 1 1   15    2   53 o   33.268   5.0522   12.192   3.2607   12.980   4.6624   11.438   4.5620   34.389   7.0218   32.147   7.2658 2.241829 10.10434 
1 1 1   15    2   54 o   28.329   5.4353   8.9937   3.1584   8.4869   4.3976   9.5335   4.5389   27.528   7.6929   29.130   7.6805 -1.601730 10.87065 
1 1 1   15    2   55 f   39.922   4.1362   16.965   3.1864   13.907   4.4347   20.228   4.5812   35.744   6.4384   44.100   5.1941 -8.356274 8.272357 
1 1 1   15    2   56 o   33.542   4.7344   12.216   3.1149   14.291   4.4214   10.171   4.3892   36.881   5.9941   30.203   7.3299 6.677414 9.468767 
1 1 1   15    2   57 o   62.696   2.5702   40.184   3.2095   43.516   4.4865   36.691   4.5932   65.431   3.4284   59.961   3.8301 5.470100 5.140415 
1 1 1   15    2   58 o   21.084   5.4588   4.1343   3.0554   5.4007   4.2259   2.7473   4.4227   22.732   7.7500   19.437   7.6898 3.295145 10.91768 
1 1 1   15    2   59 o  103.613   1.7968  108.416   3.7231  110.121   5.3099  106.767   5.2218  104.413   2.5427  102.812   2.5395 1.600891 3.593673 
1 1 1   15    2   60 o   48.031   3.3491   23.932   3.2157   23.436   4.4647   24.466   4.6353   47.529   4.6969   48.532   4.7755 -1.003616 6.698214 
1 1 1   15    2   61 o   70.819   2.5495   51.111   3.6046   47.026   4.9897   55.570   5.2129   67.836   3.6778   73.803   3.5317 -5.966705 5.098902 
1 1 1   15    2   62 o   24.630   6.1094   6.3812   3.7416   5.3073   5.2210   7.5151   5.3649   23.202   8.5469   26.058   8.7322 -2.856876 12.21883 
1 1 1   15    2   63 o   29.225   6.5905   10.004   4.3521   9.3410   6.3312   10.599   5.9925   28.428   9.4860   30.023   9.1518 -1.594965 13.18101 
1 1 1   15    2   64 o   35.176   7.4629   14.998   5.8804   20.531   8.5614   10.058   8.0909   40.817   10.444   29.535   10.663 11.28243 14.92572 
1 1 1   15    2   65 o   18.574   6.3505 -11.9006   7.1829 -11.4748   10.498 -12.2755   9.8493   19.071   9.2000   18.078   8.7563 0.9933224 12.70096 
1 1 1   15    2   66 o   46.961   8.3225   29.108   7.9472   22.753   11.595   34.739   10.914   40.834   12.788   53.087   10.655 -12.25353 16.64497 
1 1 1   15    2   67 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    2   68 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    2   69 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    2   70 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    3    0 o  121.933   2.2142  149.723   5.3499  154.219   7.1982  144.174   7.9963  124.017   2.9057  119.848   3.3417 0.000000 0.000000 
1 1 1   15    3    1 o  140.459   1.5422  197.390   4.3308  202.880   6.2263  192.245   6.0280  142.349   2.1870  138.569   2.1751 3.780258 3.084445 
1 1 1   15    3    2 o  161.089   1.5914  259.831   5.1271  262.014   7.2596  257.660   7.2420  161.765   2.2439  160.414   2.2573 1.350937 3.182805 
1 1 1   15    3    3 o  104.741   1.6857  109.808   3.5245  119.426   5.0544  100.705   4.9171  109.208   2.3141  100.275   2.4518 8.932777 3.371434 
1 1 1   15    3    4 o   66.917   2.3167   45.054   3.0858   49.997   4.3570   40.080   4.3709   70.622   3.0847   63.212   3.4573 7.410084 4.633446 
1 1 1   15    3    5 o  111.187   1.6346  123.800   3.6347  125.562   5.1438  122.044   5.1368  111.978   2.2968  110.396   2.3265 1.582001 3.269247 
1 1 1   15    3    6 o   65.610   2.3130   43.272   3.0259   39.611   4.2966   46.875   4.2621   62.842   3.4186   68.379   3.1165 -5.536518 4.625958 
1 1 1   15    3    7 o   69.395   2.2030   47.978   3.0133   60.321   4.4553   37.572   4.0910   77.583   2.8713   61.207   3.3419 16.37615 4.406044 
1 1 1   15    3    8 o  149.285   1.5658  222.642   4.6696  235.115   6.7972  211.494   6.4261  153.235   2.2179  145.335   2.2108 7.900406 3.131548 
1 1 1   15    3    9 o  136.649   1.5604  186.979   4.2637  187.332   5.9753  186.612   6.0859  136.782   2.1842  136.516   2.2290 0.2666168 3.120796 
1 1 1   15    3   10 o   89.067   1.9811   79.588   3.4844   78.907   5.3589   80.087   4.5863   88.721   3.0201   89.412   2.5647 -0.6910019 3.962112 
1 1 1   15    3   11 o   47.765   2.9800   22.949   2.8372   25.347   4.0425   20.622   3.9830   50.237   4.0234   45.294   4.3969 4.943027 5.959929 
1 1 1   15    3   12 o   28.382   4.9858   8.4520   2.8830   11.259   4.1217   5.7635   4.0341   32.812   6.5121   23.952   7.5514 8.860209 9.971509 
1 1 1   15    3   13 o   43.855   3.8651   19.958   3.2576   16.998   5.1555   21.925   4.2029   41.012   6.2853   46.697   4.5002 -5.685341 7.730257 
1 1 1   15    3   14 o   45.065   3.2476   20.480   2.9018   23.940   4.1541   17.183   4.0551   48.810   4.2554   41.320   4.9070 7.490711 6.495162 
1 1 1   15    3   15 o   62.158   2.3877   38.713   2.9516   44.536   4.2672   33.372   4.0870   66.643   3.2015   57.672   3.5433 8.971649 4.775429 
1 1 1   15    3   16 o   91.399   1.7833   83.711   3.2588   85.403   4.5826   81.979   4.6351   92.336   2.4815   90.462   2.5619 1.874718 3.566662 
1 1 1   15    3   17 o   79.897   1.9423   63.978   3.1033   64.704   4.3718   63.241   4.4058   80.356   2.7203   79.439   2.7731 0.9169540 3.884614 
1 1 1   15    3   18 o  115.968   1.5948  134.683   3.6990  134.142   5.2231  135.227   5.2392  115.734   2.2565  116.201   2.2544 -0.4672470 3.189687 
1 1 1   15    3   19 o   40.495   4.4700   19.404   3.1338   7.6562   4.6628   29.082   4.2321   27.189   8.0285   53.802   3.9330 -26.61260 8.940077 
1 1 1   15    3   20 o   84.163   1.8796   70.864   3.1591   76.567   4.5655   65.626   4.3758   87.409   2.6116   80.917   2.7039 6.491722 3.759203 
1 1 1   15    3   21 o  117.523   1.6142  138.346   3.7938  138.706   5.3974  137.994   5.3336  117.674   2.2934  117.373   2.2721 0.3006134 3.228305 
1 1 1   15    3   22 o  122.105   1.5838  149.194   3.8649  153.147   5.5955  145.587   5.3448  123.648   2.2627  120.562   2.2166 3.086533 3.167508 
1 1 1   15    3   23 o   99.397   1.7099   98.548   3.3909   90.060   4.6323  108.347   4.9771   94.805   2.4431  103.989   2.3931 -9.184807 3.419834 
1 1 1   15    3   24 o   64.759   2.3017   42.076   2.9788   44.436   4.2563   39.810   4.1702   66.543   3.1982   62.976   3.3110 3.567177 4.603331 
1 1 1   15    3   25 f  101.762   1.6972  103.771   3.4541  105.183   4.8870  102.361   4.8826  102.455   2.3850  101.069   2.4155 1.386391 3.394474 
1 1 1   15    3   26 o   60.724   2.4246   37.037   2.9436   38.245   4.1716   35.838   4.1543   61.714   3.3798   59.734   3.4773 1.980595 4.849179 
1 1 1   15    3   27 f   75.580   2.0039   57.201   3.0246   52.994   4.1937   61.762   4.3664   72.684   2.8849   78.475   2.7820 -5.791801 4.007780 
1 1 1   15    3   28 o   37.550   3.8978   14.655   2.7992   17.640   3.9332   11.591   3.9846   41.822   4.7023   33.278   6.2177 8.544125 7.795577 
1 1 1   15    3   29 o   37.402   3.7880   14.153   2.8331   14.403   3.9991   13.901   4.0141   37.739   5.2984   37.065   5.4149 0.6733513 7.575927 
1 1 1   15    3   30 o   44.201   3.2242   19.707   2.8500   20.033   4.0526   19.388   4.0089   44.564   4.5470   43.838   4.5724 0.7258072 6.448386 
1 1 1   15    3   31 o   25.235   5.1897   6.6675   2.7929   7.5712   3.8821   5.6979   4.0211   26.742   7.1272   23.728   7.5455 3.013407 10.37936 
1 1 1   15    3   32 o   34.718   4.2781   12.630   2.8463   9.2459   3.9888   16.141   4.0628   29.505   6.8797   39.931   5.0873 -10.42648 8.556291 
1 1 1   15    3   33 o  115.165   1.6139  132.962   3.7171  133.709   5.2966  132.238   5.2178  115.482   2.2932  114.848   2.2716 0.6343231 3.227877 
1 1 1   15    3   34 o   75.855   2.0109   57.714   3.0487   54.911   4.2426   60.707   4.3840   73.950   2.8686   77.760   2.8189 -3.810654 4.021821 
1 1 1   15    3   35 o  116.711   1.6165  136.496   3.7717  142.154   5.4009  131.109   5.2696  119.073   2.2679  114.349   2.3042 4.723976 3.233040 
1 1 1   15    3   36 o   64.418   2.2912   41.735   2.9518   41.573   4.1841   41.895   4.1648   64.292   3.2539   64.544   3.2264 -0.2518158 4.582310 
1 1 1   15    3   37 o   30.798   4.6919   10.110   2.8053   10.747   3.9174   9.4403   4.0192   31.864   6.3721   29.732   6.8885 2.132124 9.383780 
1 1 1   15    3   38 o   44.084   3.2680   19.690   2.8718   21.900   4.1251   17.612   4.0005   46.506   4.4349   41.661   4.8012 4.845501 6.536064 
1 1 1   15    3   39 o   95.082   1.7357   90.750   3.3005   90.292   4.6385   91.219   4.6972   94.840   2.4454   95.323   2.4638 -0.4830246 3.471396 
1 1 1   15    3   40 o   54.182   2.7562   29.664   2.9831   31.531   4.2420   27.837   4.1959   55.883   3.7955   52.480   3.9976 3.403080 5.512371 
1 1 1   15    3   41 o   38.723   3.8189   15.298   2.9451   13.480   4.0872   17.260   4.2475   36.298   5.6301   41.147   5.1613 -4.849529 7.637882 
1 1 1   15    3   42 o   56.094   2.6964   31.816   3.0245   31.135   4.2266   32.531   4.3298   55.481   3.8091   56.708   3.8176 -1.227879 5.392879 
1 1 1   15    3   43 o  101.164   1.7814  102.880   3.6021  102.474   5.0051  103.316   5.1882  100.966   2.4786  101.362   2.5592 -0.3964615 3.562747 
1 1 1   15    3   44 o   45.568   3.4013   21.472   3.0478   25.504   4.2682   17.278   4.3535   50.091   4.2605   41.046   5.3031 9.044117 6.802572 
1 1 1   15    3   45 o   28.334   5.3390   8.7361   3.0948   7.5682   4.2934   9.9993   4.4649   26.430   7.6720   30.239   7.4268 -3.809256 10.67791 
1 1 1   15    3   46 o   33.549   4.8046   12.174   3.1111   11.990   4.3724   12.364   4.4277   33.280   6.8040   33.818   6.7854 -0.5378151 9.609161 
1 1 1   15    3   47 o   44.997   3.5751   20.785   3.2109   19.014   4.4511   22.705   4.6362   42.972   5.1791   47.022   4.9298 -4.049953 7.150227 
1 1 1   15    3   48 o   52.278   3.1619   27.950   3.3028   26.368   4.6349   29.583   4.7077   50.750   4.5663   53.806   4.3747 -3.056076 6.323735 
1 1 1   15    3   49 o   63.697   2.6450   41.273   3.3662   41.863   4.6782   40.640   4.8473   64.196   3.6437   63.198   3.8350 0.9978027 5.289955 
1 1 1   15    3   50 o   51.207   3.3258   27.117   3.3705   31.630   4.7802   22.655   4.7530   55.584   4.3000   46.829   5.0749 8.755287 6.651614 
1 1 1   15    3   51 o   35.218   4.7614   13.456   3.2683   15.200   4.5494   11.596   4.6984   38.107   5.9692   32.329   7.4196 5.777729 9.522728 
1 1 1   15    3   52 o   26.343   5.7329   7.6416   3.3127   7.8496   4.5966   7.4167   4.7784   26.653   7.9936   26.033   8.2199 0.6196308 11.46583 
1 1 1   15    3   53 o   36.943   4.6377   14.828   3.2970   11.285   4.6314   18.469   4.6946   31.819   7.4093   42.067   5.5800 -10.24797 9.275431 
1 1 1   15    3   54 o   40.021   4.0757   16.905   3.2397   18.122   4.4502   15.533   4.7255   41.697   5.3363   38.345   6.1619 3.352764 8.151359 
1 1 1   15    3   55 o   47.834   3.4431   23.696   3.2886   24.640   4.5914   22.701   4.7125   48.868   4.6977   46.799   5.0349 2.069500 6.886114 
1 1 1   15    3   56 o   49.203   3.3099   24.938   3.2546   23.630   4.5668   26.288   4.6394   47.864   4.7706   50.542   4.5896 -2.678349 6.619891 
1 1 1   15    3   57 o   22.430   5.6108   5.0455   3.1527   4.6041   4.3849   5.5178   4.5361   21.754   7.8502   23.106   8.0186 -1.352188 11.22159 
1 1 1   15    3   58 o   27.107   5.5022   8.2627   3.2112   10.254   4.4943   6.1853   4.5900   30.189   7.4738   24.026   8.0770 6.163055 11.00432 
1 1 1   15    3   59 o   20.147   5.5156   3.0917   3.2722   5.0717   4.5653   0.9998   4.6925   22.399   8.0173   17.895   7.5769 4.504108 11.03119 
1 1 1   15    3   60 o   57.427   3.0015   33.914   3.4429   31.633   4.7660   36.403   4.9789   55.389   4.3023   59.466   4.1864 -4.077209 6.002944 
1 1 1   15    3   61 o   77.952   2.5415   62.054   3.9577   63.242   5.4998   60.777   5.6995   78.770   3.4911   77.133   3.6946 1.637421 5.083055 
1 1 1   15    3   62 o   30.766   6.5021   10.838   4.5827   15.939   6.5847   6.0452   6.3820   36.782   9.0100   24.749   9.3771 12.03313 13.00422 
1 1 1   15    3   63 o   90.945   3.5047   86.278   6.3594   93.818   9.0657   78.973   8.9232   94.996   4.7716   86.895   5.1345 8.100189 7.009371 
1 1 1   15    3   64 o   40.771   7.4868   21.036   6.3569   15.028   9.1705   26.593   8.8197   34.410   11.417   47.133   9.6886 -12.72284 14.97361 
1 1 1   15    3   65 o   26.394   7.8565   4.5755   7.0585   8.5990   10.741   1.5175   9.3644   29.174   11.816   23.614   10.358 5.559269 15.71309 
1 1 1   15    3   66 o   60.624   7.1834   44.647   8.2274   62.113   12.258   30.329   11.099   73.510   8.3378   47.738   11.700 25.77202 14.36685 
1 1 1   15    3   67 o   46.821   15.874   39.457   17.730   39.457   17.730  ?   ?    46.821   15.874  ?   ?       ?      ? 
1 1 1   15    3   68 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    3   69 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    3   70 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    4    0 o   44.201   5.1556   20.657   4.2083   18.452   5.5946   23.531   6.3864   41.039   7.5335   47.363   7.0404 0.000000 0.000000 
1 1 1   15    4    1 f   63.767   2.3787   40.844   3.0292   42.514   4.2337   39.092   4.3360   65.110   3.2512   62.423   3.4731 2.687386 4.757384 
1 1 1   15    4    2 o   78.833   1.9547   62.152   3.0772   60.201   4.2132   64.383   4.5051   77.513   2.7177   80.154   2.8103 -2.641739 3.909441 
1 1 1   15    4    3 o   57.603   2.5402   33.299   2.9260   33.484   4.1093   33.108   4.1674   57.767   3.5568   57.438   3.6277 0.3287773 5.080470 
1 1 1   15    4    4 o   45.770   3.1565   21.057   2.8874   21.159   4.1676   20.963   4.0040   45.872   4.5426   45.668   4.3839 0.2038879 6.313008 
1 1 1   15    4    5 o   38.354   4.0111   15.220   2.9276   19.203   4.1816   11.391   4.1002   43.687   4.7858   33.020   6.4384 10.66725 8.022276 
1 1 1   15    4    6 o   86.473   1.8849   74.951   3.2574   78.425   4.6121   71.492   4.6014   88.478   2.6063   84.469   2.7237 4.008369 3.769830 
1 1 1   15    4    7 o   96.895   1.7471   94.036   3.3855   93.714   4.7595   94.367   4.8165   96.728   2.4603   97.063   2.4811 -0.3349915 3.494136 
1 1 1   15    4    8 o   49.273   3.0017   24.420   2.9455   27.352   4.2089   21.606   4.1235   52.185   4.0326   46.360   4.4473 5.825188 6.003352 
1 1 1   15    4    9 o   92.801   1.9546   88.927   3.4892  114.551   4.8754   62.020   4.9958  106.954   2.2792   78.647   3.1761 28.30766 3.909271 
1 1 1   15    4   10 o  177.775   1.6444  316.490   5.8464  315.850   8.2246  317.143   8.3122  177.595   2.3155  177.956   2.3355 -0.3608704 3.288790 
1 1 1   15    4   11 o   87.333   2.6835   67.177   4.2392  130.748   7.4520   36.762   5.1546  114.182   3.2632   60.484   4.2611 53.69803 5.367065 
1 1 1   15    4   12 o   58.745   2.5215   34.534   2.9555   38.068   4.2938   31.353   4.0743   61.598   3.4854   55.893   3.6447 5.705189 5.042989 
1 1 1   15    4   13 o   62.093   2.4544   38.711   3.0243   45.289   4.3576   32.597   4.2008   67.199   3.2423   56.987   3.6857 10.21229 4.908884 
1 1 1   15    4   14 o   99.049   1.7326   98.218   3.4313   95.842   4.7831  100.737   4.9252   97.816   2.4449  100.282   2.4557 -2.466156 3.465265 
1 1 1   15    4   15 o   56.096   2.6242   31.633   2.9401   30.621   4.2252   32.583   4.0938   55.218   3.8259   56.974   3.5927 -1.756271 5.248376 
1 1 1   15    4   16 o   89.285   1.8105   79.877   3.2324   79.888   4.5319   79.866   4.6118   89.293   2.5377   89.277   2.5829 0.1537323E-01 3.620903 
1 1 1   15    4   17 o  108.724   1.6409  118.411   3.5671  118.518   4.9855  118.299   5.1059  108.776   2.2916  108.671   2.3492 0.1051483 3.281835 
1 1 1   15    4   18 o   88.005   1.9433   76.091   3.3807   88.087   5.2975   67.849   4.3910   93.734   2.8258   82.276   2.6684 11.45780 3.886625 
1 1 1   15    4   19 o   86.534   1.9017   75.032   3.2888   71.102   4.6057   79.121   4.6977   84.219   2.7344   88.848   2.6437 -4.629303 3.803396 
1 1 1   15    4   20 o   66.849   2.2835   44.677   3.0410   50.640   4.4378   39.398   4.1754   71.046   3.1232   62.652   3.3322 8.394180 4.567063 
1 1 1   15    4   21 o  136.412   1.5914  186.361   4.3412  182.973   6.0869  189.867   6.1932  135.151   2.2519  137.674   2.2492 -2.523071 3.182768 
1 1 1   15    4   22 o   64.126   2.5703   41.193   3.2498   42.001   5.0596   40.625   4.2401   64.636   3.9139   63.615   3.3327 1.021854 5.140518 
1 1 1   15    4   23 f  107.195   1.6945  115.148   3.6326  113.717   5.1377  116.579   5.1367  106.528   2.4114  107.863   2.3811 -1.334892 3.388923 
1 1 1   15    4   24 o   64.002   2.3657   41.116   3.0277   41.897   4.3298   40.369   4.2352   64.596   3.3515   63.407   3.3397 1.188229 4.731395 
1 1 1   15    4   25 o   46.125   3.3119   21.838   2.9626   28.094   4.2079   15.689   4.1719   52.847   3.9812   39.403   5.2939 13.44418 6.623826 
1 1 1   15    4   26 o   65.406   2.2380   42.870   2.9227   39.526   4.0494   46.506   4.2228   62.744   3.2269   68.069   3.1018 -5.324982 4.475957 
1 1 1   15    4   27 o   53.885   2.7637   29.248   2.9695   26.486   4.1759   32.074   4.2236   51.294   4.0705   56.476   3.7393 -5.181217 5.527322 
1 1 1   15    4   28 o   90.763   1.8198   82.570   3.3026   84.388   4.7342   80.847   4.6094   91.735   2.5804   89.791   2.5668 1.944069 3.639592 
1 1 1   15    4   29 o   98.580   1.7161   97.371   3.3812  102.514   4.8436   92.482   4.7222  101.121   2.3950   96.040   2.4585 5.081657 3.432187 
1 1 1   15    4   30 o   93.757   1.7631   88.136   3.3039   92.623   4.7148   83.806   4.6311   96.106   2.4529   91.409   2.5332 4.696838 3.526151 
1 1 1   15    4   31 o   53.536   2.7745   28.879   2.9705   28.603   4.2128   29.153   4.1891   53.278   3.9536   53.794   3.8936 -0.5160675 5.548974 
1 1 1   15    4   32 o   46.610   3.0912   21.933   2.8814   22.233   4.0775   21.634   4.0723   46.931   4.3441   46.289   4.3988 0.6417198 6.182311 
1 1 1   15    4   33 o  106.421   1.6566  113.552   3.5254  111.005   4.9573  116.158   5.0146  105.212   2.3559  107.630   2.3296 -2.417503 3.313154 
1 1 1   15    4   34 o  101.373   1.9262  103.364   3.8250  102.151   6.0348  104.179   4.9451  100.834   2.9924  101.912   2.4262 -1.077377 3.852401 
1 1 1   15    4   35 o  107.957   1.6851  116.793   3.6358  113.424   5.0287  120.482   5.2629  106.331   2.3646  109.583   2.4013 -3.252609 3.370139 
1 1 1   15    4   36 o   78.850   2.2583   62.915   3.4963   60.672   5.4389   64.495   4.5642   77.594   3.5047   80.106   2.8489 -2.511505 4.516556 
1 1 1   15    4   37 o   75.119   2.1210   56.716   3.1840   60.006   4.5620   53.592   4.4458   77.248   2.9528   72.990   3.0455 4.257988 4.241963 
1 1 1   15    4   38 o   69.760   2.2395   48.891   3.1160   44.033   4.3141   54.189   4.5056   66.130   3.2618   73.390   3.0696 -7.259537 4.479070 
1 1 1   15    4   39 f   23.144   4.7741   3.7993   3.0542   11.100   4.3772  -3.1282   4.2637   32.186   6.9955   14.103   6.4985 18.08251 9.548169 
1 1 1   15    4   40 o   53.171   2.8624   28.606   3.0432   27.857   4.2518   29.392   4.3576   52.458   4.0526   53.885   4.0434 -1.427040 5.724756 
1 1 1   15    4   41 o   49.984   3.1517   25.395   3.1495   26.053   4.4376   24.728   4.4706   50.649   4.3807   49.318   4.5324 1.331520 6.303451 
1 1 1   15    4   42 f   70.299   2.2931   49.869   3.2217   49.895   4.4723   49.842   4.6449   70.329   3.1795   70.268   3.3051 0.6149292E-01 4.586207 
1 1 1   15    4   43 o   75.501   2.2418   57.531   3.3849   57.609   4.7652   57.452   4.8092   75.556   3.1534   75.446   3.1872 0.1102524 4.483518 
1 1 1   15    4   44 o   39.419   4.0393   16.026   3.1822   15.648   4.3985   16.442   4.6094   38.946   5.6470   39.893   5.7772 -0.9473724 8.078679 
1 1 1   15    4   45 o  112.503   1.8124  127.463   4.0778  128.186   5.7432  126.728   5.7909  112.830   2.5450  112.176   2.5812 0.6543350 3.624871 
1 1 1   15    4   46 o   30.682   5.3401   10.420   3.2604   11.267   4.5053   9.4877   4.7244   32.077   7.2001   29.287   7.8883 2.790375 10.68022 
1 1 1   15    4   47 o   51.141   3.3689   26.833   3.4457   26.800   4.8740   26.866   4.8720   51.108   4.7683   51.173   4.7603 -0.6428146E-01 6.737758 
1 1 1   15    4   48 o   21.418   5.5982   3.8835   3.2894   6.0140   4.5837   1.6213   4.7231   24.030   8.0714   18.807   7.7597 5.223013 11.19647 
1 1 1   15    4   49 f   47.108   3.6862   23.086   3.4482   25.919   4.8477   20.185   4.9058   50.161   4.8322   44.055   5.5678 6.105282 7.372311 
1 1 1   15    4   50 o   29.526   5.5375   9.7841   3.3448   11.026   4.6482   8.4504   4.8169   31.489   7.4814   27.563   8.1660 3.926191 11.07497 
1 1 1   15    4   51 o   47.695   3.6028   23.427   3.4102   19.700   4.6763   27.659   4.9837   43.574   5.3659   51.816   4.8091 -8.241440 7.205585 
1 1 1   15    4   52 o   61.315   2.8964   38.555   3.5446   40.540   4.9541   36.473   5.0736   62.991   3.9324   59.640   4.2536 3.351524 5.792801 
1 1 1   15    4   53 o   62.430   2.7576   39.923   3.4365   41.424   4.7778   38.314   4.9464   63.700   3.7502   61.160   4.0439 2.540062 5.515172 
1 1 1   15    4   54 o   39.242   4.4845   16.572   3.3652   12.534   4.6604   20.971   4.8644   33.631   7.1440   44.853   5.4226 -11.22191 8.968947 
1 1 1   15    4   55 o   17.982   5.3647   0.7246   3.3688   2.3771   4.7047  -1.0141   4.8260   19.462   7.8457   16.502   7.3190 2.960060 10.72950 
1 1 1   15    4   56 o   49.807   3.3267   25.577   3.3096   24.955   4.5451   26.278   4.8286   49.192   4.6197   50.422   4.7881 -1.229763 6.653429 
1 1 1   15    4   57 o   24.617   5.5623   6.2268   3.2765   3.0629   4.5077   9.7710   4.7708   19.888   7.7948   29.347   7.9372 -9.458979 11.12464 
1 1 1   15    4   58 o   69.210   2.6527   49.088   3.6635   52.498   5.1597   45.622   5.2024   71.700   3.5981   66.720   3.8987 4.980202 5.305361 
1 1 1   15    4   59 o   29.525   6.1577   9.9585   3.9062   12.228   5.7928   8.0656   5.2899   32.341   8.7456   26.709   8.6708 5.632065 12.31536 
1 1 1   15    4   60 o   32.608   5.4337   11.920   3.9212   19.339   5.5614   4.5858   5.5295   42.569   6.5323   22.647   8.6851 19.92138 10.86747 
1 1 1   15    4   61 o   19.709   5.9773  -1.5309   4.7228  -9.0222   6.8350   5.3135   6.5333   15.292   7.3876   24.125   9.3987 -8.832911 11.95459 
1 1 1   15    4   62 o   21.557   6.8160  -0.8622   6.0770   0.9635   8.3433  -2.9252   8.8691   22.369   9.7946   20.746   9.4812 1.622801 13.63191 
1 1 1   15    4   63 o   26.065   7.6549   5.3392   6.5619   4.9671   9.1019   5.7419   9.4687   25.660   10.691   26.470   10.959 -0.8104877 15.30981 
1 1 1   15    4   64 o   29.539   8.0448   9.5919   6.7726   7.2878   9.5685   11.905   9.5872   27.633   11.168   31.445   11.582 -3.812191 16.08963 
1 1 1   15    4   65 o   55.399   6.7098   38.117   7.0483   66.025   10.362   14.084   9.6157   77.826   6.6569   32.972   11.652 44.85425 13.41954 
1 1 1   15    4   66 o   27.014   7.9282   7.7579   7.0341   7.8437   9.7993   7.6667   10.103   27.018   11.165   27.011   11.259 0.7291794E-02 15.85633 
1 1 1   15    4   67 o   33.426   10.354   14.595   13.790   3.5707   20.813   23.222   18.411   29.750   13.938   37.102   15.316 -7.351284 20.70805 
1 1 1   15    4   68 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    4   69 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    5    0 o  138.745   2.2261  193.024   6.1427  192.719   8.3032  193.392   9.1298  138.642   2.9976  138.847   3.2918 0.000000 0.000000 
1 1 1   15    5    1 o   77.923   2.2395   60.033   3.4332   65.458   5.4559   56.477   4.4174   80.782   3.3770   75.063   2.9425 5.718246 4.479047 
1 1 1   15    5    2 f   60.743   2.5377   37.060   3.0799   35.497   4.3822   38.586   4.3297   59.470   3.6844   62.015   3.4908 -2.544804 5.075461 
1 1 1   15    5    3 o   71.409   2.1995   51.128   3.1401   51.171   4.3816   51.082   4.5022   71.443   3.0665   71.375   3.1539 0.6784821E-01 4.398957 
1 1 1   15    5    4 o  101.385   1.7217  102.902   3.4902   99.985   4.8760  105.968   4.9981   99.911   2.4401  102.858   2.4296 -2.946480 3.443460 
1 1 1   15    5    5 o   85.670   1.8702   73.526   3.2041   74.628   4.5585   72.450   4.5046   86.305   2.6410   85.036   2.6487 1.269058 3.740323 
1 1 1   15    5    6 o   65.276   2.5248   42.411   3.2720   40.069   4.3268   45.540   5.0007   63.198   3.4232   67.355   3.7122 -4.157337 5.049653 
1 1 1   15    5    7 o  120.469   1.6087  145.270   3.8750  148.882   5.5508  141.837   5.4121  121.928   2.2762  119.009   2.2738 2.919487 3.217375 
1 1 1   15    5    8 o  111.580   1.6640  124.670   3.7129  127.349   5.2923  122.073   5.2104  112.760   2.3467  110.399   2.3598 2.361206 3.328025 
1 1 1   15    5    9 o  120.565   1.5970  145.567   3.8507  146.790   5.4697  144.366   5.4221  121.067   2.2590  120.064   2.2580 1.003380 3.193972 
1 1 1   15    5   10 o   87.243   2.0089   75.299   3.4604   70.489   4.4898   82.336   5.4307   83.869   2.6767   90.618   2.9965 -6.749519 4.017899 
1 1 1   15    5   11 o   95.403   1.7706   90.911   3.3724   83.999   4.6361   98.679   4.9148   91.562   2.5317   99.245   2.4761 -7.683212 3.541251 
1 1 1   15    5   12 o  124.017   1.5838  154.037   3.9282  154.608   5.5768  153.475   5.5341  124.244   2.2443  123.789   2.2353 0.4549942 3.167546 
1 1 1   15    5   13 o  114.475   1.6339  131.105   3.7378  135.273   5.4190  127.321   5.1625  116.207   2.3316  112.743   2.2895 3.463829 3.267761 
1 1 1   15    5   14 o   86.174   2.0773   72.575   3.5344   61.528   4.5916   88.641   5.5369   78.331   2.9309   94.018   2.9446 -15.68675 4.154619 
1 1 1   15    5   15 o   75.672   2.0703   57.434   3.1325   56.872   4.4665   57.979   4.3943   75.305   2.9656   76.040   2.8895 -0.7350311 4.140547 
1 1 1   15    5   16 o   92.613   1.7798   85.971   3.2960   87.224   4.6364   84.691   4.6864   93.298   2.4848   91.928   2.5489 1.369331 3.559630 
1 1 1   15    5   17 o   45.603   3.2324   20.915   2.9406   18.909   4.0816   23.080   4.2401   43.322   4.7108   47.883   4.4275 -4.561153 6.464836 
1 1 1   15    5   18 o   56.072   2.6934   31.722   3.0081   29.007   4.3115   34.297   4.1988   53.709   4.0137   58.434   3.5928 -4.724552 5.386860 
1 1 1   15    5   19 o   83.184   1.9520   69.428   3.2444   66.011   4.5919   72.833   4.5845   81.134   2.8299   85.234   2.6894 -4.100510 3.903954 
1 1 1   15    5   20 o  118.039   1.5976  139.469   3.7701  144.627   5.4206  134.637   5.2470  120.152   2.2557  115.927   2.2631 4.224861 3.195283 
1 1 1   15    5   21 f  104.833   1.8411  107.876   3.7676  100.359   4.7625  120.448   6.1595  100.076   2.3794  109.591   2.8102 -9.514816 3.682248 
1 1 1   15    5   22 o   50.644   2.9183   25.810   2.9541   27.001   4.2037   24.649   4.1523   51.803   4.0574   49.485   4.1956 2.318405 5.836562 
1 1 1   15    5   23 o  133.690   1.5944  179.032   4.2626  175.408   5.9755  182.786   6.0824  132.312   2.2581  135.067   2.2516 -2.754547 3.188852 
1 1 1   15    5   24 o   71.391   2.1578   50.934   3.0672   58.214   4.4873   44.550   4.2021   76.167   2.9457   66.615   3.1540 9.552567 4.315681 
1 1 1   15    5   25 o   65.251   2.3055   42.798   3.0061   44.402   4.2260   41.155   4.2771   66.497   3.1776   64.006   3.3412 2.490936 4.610940 
1 1 1   15    5   26 o   76.638   2.0699   58.950   3.1719   60.679   4.5022   57.247   4.4694   77.756   2.8951   75.520   2.9591 2.236443 4.139747 
1 1 1   15    5   27 o   74.048   2.1437   55.041   3.1728   57.813   4.5297   52.372   4.4454   75.882   2.9847   72.213   3.0780 3.668327 4.287477 
1 1 1   15    5   28 o   95.102   2.0528   90.961   3.8932   88.550   5.6837   93.092   5.3436   93.897   3.0266   96.308   2.7742 -2.411194 4.105663 
1 1 1   15    5   29 o  128.384   1.6082  165.226   4.1289  163.602   5.7978  166.897   5.8815  127.745   2.2693  129.023   2.2792 -1.278671 3.216301 
1 1 1   15    5   30 o  102.287   1.9204  105.298   3.8587  103.453   6.0258  106.581   5.0239  101.488   2.9687  103.085   2.4368 -1.596535 3.840725 
1 1 1   15    5   31 o  114.297   1.6625  130.978   3.8001  129.187   5.3299  132.830   5.4195  113.503   2.3479  115.091   2.3544 -1.588287 3.325072 
1 1 1   15    5   32 o   40.586   3.6843   16.843   2.9585   19.450   4.1564   14.167   4.2120   43.844   4.7400   37.328   5.6417 6.515846 7.368641 
1 1 1   15    5   33 o   73.009   2.1989   53.587   3.2104   54.298   4.5891   52.906   4.4927   73.482   3.1226   72.537   3.0968 0.9445343 4.397850 
1 1 1   15    5   34 o   47.553   3.1461   22.896   2.9914   23.093   4.1981   22.692   4.2637   47.768   4.3943   47.338   4.5035 0.4307098 6.292147 
1 1 1   15    5   35 o   56.811   2.7153   32.567   3.0844   33.102   4.4223   32.060   4.3041   57.262   3.8615   56.360   3.8184 0.9018250 5.430597 
1 1 1   15    5   36 o   54.971   2.8506   30.664   3.1157   27.014   4.4212   34.266   4.3914   51.670   4.2783   58.271   3.7681 -6.600510 5.701111 
1 1 1   15    5   37 o   29.939   5.0892   9.5902   3.0416   7.3697   4.2152   12.002   4.3932   26.312   7.5901   33.565   6.7817 -7.252748 10.17846 
1 1 1   15    5   38 o   47.858   3.3536   23.371   3.1949   21.007   4.5496   25.670   4.4875   45.417   5.0087   50.299   4.4608 -4.882278 6.707170 
1 1 1   15    5   39 o   42.109   3.7077   18.100   3.1204   17.644   4.3174   18.599   4.5150   41.563   5.1939   42.655   5.2925 -1.092278 7.415354 
1 1 1   15    5   40 o   39.438   4.0923   16.026   3.2196   14.838   4.5742   17.193   4.5326   37.939   6.0283   40.936   5.5361 -2.996983 8.184687 
1 1 1   15    5   41 o   61.620   2.6468   38.509   3.2564   40.487   4.5656   36.460   4.6460   63.260   3.6086   59.979   3.8730 3.280579 5.293632 
1 1 1   15    5   42 o   18.031   5.3292   0.9889   3.2164   1.4380   4.5735   0.5493   4.5244   18.520   7.6376   17.541   7.4343 0.9787445 10.65840 
1 1 1   15    5   43 o   39.427   4.0849   16.142   3.2072   17.479   4.4825   14.739   4.5908   41.181   5.4424   37.673   6.0930 3.507774 8.169709 
1 1 1   15    5   44 o   36.213   4.7487   13.991   3.3624   14.819   4.7217   13.138   4.7893   37.696   6.2629   34.730   7.1399 2.965809 9.497448 
1 1 1   15    5   45 o   41.788   4.0442   18.263   3.3435   20.781   4.6635   15.600   4.7962   44.908   5.1923   38.667   6.2019 6.241302 8.088446 
1 1 1   15    5   46 o   51.958   3.4834   28.098   3.5177   20.429   4.9161   36.145   5.0356   44.413   5.5345   59.504   4.2313 -15.09055 6.966700 
1 1 1   15    5   47 o   34.292   5.1353   12.927   3.4113   12.328   4.7762   13.550   4.8739   33.429   7.3433   35.154   7.1805 -1.725227 10.27052 
1 1 1   15    5   48 f   56.374   3.2024   32.661   3.6066   30.953   5.1050   34.363   5.0959   54.861   4.6527   57.888   4.4015 -3.027317 6.404779 
1 1 1   15    5   49 o   15.731   4.9409  -3.0612   3.3948   1.8722   4.7770  -8.0949   4.8253   19.082   7.8268   12.380   6.0326 6.702538 9.881822 
1 1 1   15    5   50 o   31.237   5.5481   10.944   3.4616   11.057   4.7964   10.822   5.0011   31.452   7.6807   31.022   8.0082 0.4299736 11.09617 
1 1 1   15    5   51 o   19.323   5.6097   1.9822   3.4806   1.5221   4.8934   2.4532   4.9517   18.817   7.8395   19.829   8.0260 -1.011503 11.21935 
1 1 1   15    5   52 o   31.934   5.4012   11.450   3.4065   10.643   4.7195   12.328   4.9219   30.724   7.6909   33.143   7.5855 -2.419407 10.80235 
1 1 1   15    5   53 o   43.861   4.0566   20.130   3.5566   19.997   4.9433   20.273   5.1211   43.740   5.6508   43.982   5.8218 -0.2419510 8.113278 
1 1 1   15    5   54 o   50.988   3.5290   26.890   3.5980   26.538   5.0258   27.261   5.1532   50.655   4.9608   51.320   5.0206 -0.6652718 7.058088 
1 1 1   15    5   55 o   18.702   5.3103   0.7975   3.4134   5.2504   4.7102  -4.1275   4.9536   22.854   8.1472   14.550   6.8133 8.304626 10.62062 
1 1 1   15    5   56 o   26.057   5.5409   7.1360   3.5417   12.130   4.9302   1.8112   5.0911   32.799   7.6492   19.316   8.0185 13.48276 11.08182 
1 1 1   15    5   57 o   34.462   5.4279   13.433   3.6693   10.441   5.0750   16.712   5.3115   30.123   8.2037   38.800   7.1097 -8.676935 10.85583 
1 1 1   15    5   58 o   58.110   3.3796   35.206   3.9046   36.866   5.3295   33.284   5.7368   59.732   4.4611   56.488   5.0779 3.244064 6.759173 
1 1 1   15    5   59 o   63.571   3.2148   41.639   4.0815   40.022   5.5920   43.482   5.9708   62.278   4.4895   64.864   4.6026 -2.585625 6.429544 
1 1 1   15    5   60 o   73.119   3.3935   55.596   4.9607   57.101   7.0007   54.079   7.0304   74.158   4.7201   72.080   4.8768 2.078568 6.786972 
1 1 1   15    5   61 o   46.167   6.4414   24.817   5.7312   22.230   7.8318   27.800   8.4092   43.384   9.2952   48.950   8.9201 -5.566101 12.88286 
1 1 1   15    5   62 o   44.492   6.8472   23.769   5.9033   23.940   8.0209   23.567   8.7197   45.013   9.2272   43.970   10.119 1.043728 13.69442 
1 1 1   15    5   63 o   55.328   5.7817   34.361   6.3877   35.190   8.8784   33.472   9.1971   56.222   7.8958   54.433   8.4480 1.788845 11.56343 
1 1 1   15    5   64 o   31.698   7.9783   11.958   6.7251   5.8203   9.2814   18.743   9.7580   25.999   10.812   37.398   11.735 -11.39923 15.95660 
1 1 1   15    5   65 f   31.512   8.2324   13.095   6.9829   9.0800   9.5182   17.775   10.276   27.836   11.185   35.188   12.083 -7.352064 16.46490 
1 1 1   15    5   66 o   29.157   9.6236   1.5901   14.295 -11.2640   21.927   11.090   18.851   26.630   12.951   31.685   14.239 -5.055473 19.24718 
1 1 1   15    5   67 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    5   68 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    6    0 o   77.779   4.2151   62.582   6.3973   53.891   9.2754   70.467   8.8350   72.310   6.5134   83.247   5.3519 0.000000 0.000000 
1 1 1   15    6    1 o  147.796   1.5906  218.755   4.7014  221.364   6.7013  216.227   6.5976  148.663   2.2538  146.929   2.2452 1.734268 3.181289 
1 1 1   15    6    2 o  120.755   1.9004  146.235   4.5864  143.403   6.5696  148.927   6.4059  119.608   2.7463  121.902   2.6275 -2.294365 3.800776 
1 1 1   15    6    3 o  155.484   1.7319  241.569   5.3138  238.336   6.9476  246.126   8.2485  154.256   2.2520  156.711   2.6317 -2.454605 3.463735 
1 1 1   15    6    4 o   54.613   3.2446   31.699   3.3464   23.154   5.1919   37.772   4.3768   47.893   5.4202   61.334   3.5680 -13.44052 6.489224 
1 1 1   15    6    5 o   72.613   2.1663   52.847   3.1448   54.408   4.5228   51.385   4.3758   73.650   3.0705   71.576   3.0567 2.074028 4.332586 
1 1 1   15    6    6 o   69.907   2.2788   49.036   3.1813   52.651   4.5390   45.545   4.4602   72.446   3.1327   67.368   3.3103 5.077950 4.557612 
1 1 1   15    6    7 o  102.698   1.7486  105.688   3.5909  103.155   5.0719  108.233   5.0847  101.462   2.4994  103.934   2.4461 -2.471786 3.497232 
1 1 1   15    6    8 o   90.520   1.9681   81.033   3.5292   74.547   4.6200   90.120   5.4688   86.239   2.6786   94.802   2.8843 -8.562599 3.936289 
1 1 1   15    6    9 o  117.200   1.6047  137.593   3.7613  137.574   5.3354  137.611   5.3032  117.191   2.2764  117.208   2.2623 -0.1703644E-01 3.209335 
1 1 1   15    6   10 o  144.109   1.6932  208.589   4.8532  202.784   7.1971  213.431   6.5722  142.250   2.5297  145.969   2.2512 -3.719009 3.386397 
1 1 1   15    6   11 o  157.073   1.6084  247.075   5.0517  243.607   7.0562  250.722   7.2356  155.944   2.2624  158.202   2.2868 -2.258118 3.216830 
1 1 1   15    6   12 o  105.145   2.0068  110.209   4.1996  104.678   5.6171  117.219   6.3237  102.181   2.7486  108.110   2.9247 -5.929092 4.013562 
1 1 1   15    6   13 o   85.969   1.9139   74.081   3.2897   76.633   4.6838   71.596   4.6214   87.432   2.6786   84.505   2.7344 2.926575 3.827737 
1 1 1   15    6   14 o   92.505   1.7889   85.770   3.3093   85.343   4.7087   86.187   4.6520   92.276   2.5514   92.735   2.5082 -0.4584579 3.577858 
1 1 1   15    6   15 f   64.050   2.4018   41.075   3.0639   46.622   4.4553   36.097   4.2204   68.151   3.2687   59.948   3.5200 8.202656 4.803648 
1 1 1   15    6   16 o   79.382   2.3797   63.392   3.7702   67.481   5.2989   59.200   5.3654   81.992   3.2313   76.772   3.4944 5.219742 4.759453 
1 1 1   15    6   17 o  153.343   1.6037  235.559   4.9178  237.550   7.0099  233.629   6.9011  153.980   2.2762  152.706   2.2596 1.273758 3.207336 
1 1 1   15    6   18 o   97.732   1.7488   95.389   3.4121   88.902   4.6697  102.821   4.9979   94.179   2.4792  101.285   2.4672 -7.105728 3.497635 
1 1 1   15    6   19 o   70.969   2.1997   50.527   3.1213   51.661   4.4795   49.456   4.3518   71.742   3.1219   70.196   3.0998 1.546120 4.399438 
1 1 1   15    6   20 o   47.275   3.1700   22.541   2.9952   23.201   4.2048   21.861   4.2676   47.987   4.3811   46.564   4.5826 1.423367 6.339913 
1 1 1   15    6   21 o  114.080   1.6313  130.421   3.7219  129.459   5.2484  131.394   5.2790  113.657   2.3089  114.504   2.3052 -0.8467026 3.262618 
1 1 1   15    6   22 o  105.975   1.6714  112.413   3.5391  109.203   4.8751  115.990   5.1459  104.380   2.3353  107.569   2.3919 -3.188896 3.342859 
1 1 1   15    6   23 o   67.269   2.4120   45.987   3.2026   53.514   4.4765   38.096   4.5836   73.003   3.0660   61.535   3.7244 11.46798 4.824059 
1 1 1   15    6   24 o  156.914   1.6070  246.798   5.0430  246.073   7.0985  247.536   7.1655  156.683   2.2653  157.145   2.2799 -0.4627075 3.213937 
1 1 1   15    6   25 o   82.955   1.9409   69.037   3.2186   72.120   4.5979   66.074   4.5071   84.774   2.7119   81.136   2.7775 3.638069 3.881822 
1 1 1   15    6   26 o   59.559   2.5439   35.698   3.0302   36.083   4.2977   35.318   4.2730   59.879   3.5887   59.239   3.6066 0.6402435 5.087817 
1 1 1   15    6   27 o   74.953   2.0883   56.362   3.1284   59.180   4.5038   53.733   4.3487   76.764   2.9335   73.142   2.9728 3.622070 4.176510 
1 1 1   15    6   28 o   82.559   1.9380   68.402   3.1994   70.162   4.5580   66.694   4.4920   83.606   2.7259   81.511   2.7554 2.095444 3.875947 
1 1 1   15    6   29 o   56.260   2.6487   31.890   2.9795   32.461   4.1919   31.307   4.2358   56.775   3.6916   55.745   3.7993 1.030296 5.297408 
1 1 1   15    6   30 o   88.438   1.8832   78.521   3.3308   78.432   4.7217   78.609   4.6993   88.387   2.6710   88.489   2.6553 -0.1019821 3.766301 
1 1 1   15    6   31 o   36.398   4.2616   13.981   2.9411   18.364   4.2043   9.7801   4.1157   42.540   4.9417   30.257   6.9444 12.28244 8.523226 
1 1 1   15    6   32 o   59.988   2.5309   36.275   3.0363   36.871   4.3172   35.692   4.2712   60.477   3.5692   59.500   3.5893 0.9775696 5.061881 
1 1 1   15    6   33 o   42.289   3.5216   18.257   2.9363   22.141   4.2098   14.577   4.0975   46.752   4.5023   37.826   5.4162 8.925560 7.043117 
1 1 1   15    6   34 o   49.774   2.9845   25.092   2.9416   20.695   4.0823   29.841   4.2425   45.192   4.5166   54.357   3.9024 -9.165150 5.968942 
1 1 1   15    6   35 o   27.961   5.1890   8.4202   2.9446   7.7906   4.2375   9.0081   4.0948   26.975   7.5558   28.947   7.1141 -1.971788 10.37792 
1 1 1   15    6   36 o   37.030   4.0770   14.053   3.0192   14.264   4.2903   13.845   4.2496   37.308   5.7499   36.752   5.7816 0.5560951 8.154042 
1 1 1   15    6   37 o   78.629   2.1224   62.281   3.3367   60.537   4.7125   64.034   4.7251   77.518   3.0396   79.740   2.9628 -2.222336 4.244708 
1 1 1   15    6   38 o   55.923   2.8674   31.711   3.2064   32.635   4.5574   30.805   4.5121   56.737   4.0162   55.109   4.0938 1.628635 5.734879 
1 1 1   15    6   39 o   74.697   2.2778   56.315   3.4024   57.562   4.8338   55.090   4.7900   75.521   3.2003   73.873   3.2421 1.648544 4.555535 
1 1 1   15    6   40 o   67.682   2.5017   46.354   3.3852   46.629   4.8585   46.095   4.7194   67.868   3.5794   67.497   3.4960 0.3705521 5.003387 
1 1 1   15    6   41 o   35.356   4.8105   13.480   3.2784   13.493   4.5841   13.467   4.6903   35.401   6.7177   35.310   6.8874 0.9128952E-01 9.620955 
1 1 1   15    6   42 o   43.786   3.8390   19.813   3.3544   21.325   4.7481   18.306   4.7395   45.509   5.2167   42.064   5.6336 3.444725 7.678018 
1 1 1   15    6   43 o   55.479   3.1039   31.394   3.4379   28.882   4.7674   34.117   4.9623   53.144   4.4853   57.814   4.2916 -4.670300 6.207753 
1 1 1   15    6   44 o   53.581   3.2609   29.499   3.4794   32.495   4.9124   26.484   4.9289   56.388   4.3559   50.774   4.8537 5.613911 6.521704 
1 1 1   15    6   45 o   37.768   4.6765   15.261   3.4482   16.226   4.8307   14.259   4.9237   39.387   6.1324   36.149   7.0621 3.237255 9.353045 
1 1 1   15    6   46 o   39.948   4.5006   17.072   3.4857   14.770   4.9256   19.380   4.9335   36.785   6.9487   43.112   5.7217 -6.327263 9.001245 
1 1 1   15    6   47 o   75.109   2.4703   57.316   3.7103   58.597   5.2549   56.043   5.2393   75.957   3.4591   74.260   3.5277 1.696976 4.940649 
1 1 1   15    6   48 o   23.092   5.6693   4.8731   3.4427   8.4080   4.8739   1.3532   4.8636   27.501   8.2277   18.684   7.8018 8.816776 11.33860 
1 1 1   15    6   49 o   52.273   3.4239   28.308   3.5564   32.094   5.0521   24.589   5.0073   55.854   4.5226   48.691   5.1420 7.163841 6.847888 
1 1 1   15    6   50 o   46.542   3.6826   22.542   3.4239   22.729   4.7438   22.338   4.9469   46.791   5.0691   46.293   5.3431 0.4985008 7.365111 
1 1 1   15    6   51 o   59.854   2.9597   36.744   3.5345   33.550   4.9519   40.062   5.0466   57.149   4.3324   62.560   4.0334 -5.410709 5.919311 
1 1 1   15    6   52 f   32.150   5.5371   11.601   3.5373   10.225   4.9434   13.044   5.0638   30.111   8.0506   34.190   7.6044 -4.079285 11.07428 
1 1 1   15    6   53 o   61.630   2.9268   38.925   3.6037   39.027   4.9876   38.813   5.2125   61.750   4.0386   61.510   4.2372 0.2406578 5.853515 
1 1 1   15    6   54 o   50.617   3.5978   26.605   3.6399   25.352   5.0709   27.937   5.2280   49.371   5.1355   51.864   5.0401 -2.492752 7.195586 
1 1 1   15    6   55 o   32.738   5.5884   12.289   3.6476   14.414   5.0777   10.023   5.2433   35.937   7.3188   29.540   8.4473 6.396530 11.17681 
1 1 1   15    6   56 o   25.891   6.0992   7.4447   3.6937   6.9191   5.0396   8.0547   5.4297   25.081   8.4633   26.701   8.7847 -1.620459 12.19832 
1 1 1   15    6   57 o   36.084   5.7196   14.805   4.0295   13.548   5.5591   16.196   5.8491   34.391   8.1885   37.777   7.9878 -3.385704 11.43929 
1 1 1   15    6   58 o   60.295   3.7362   37.854   4.4896   36.256   6.0538   39.807   6.6927   58.961   5.1338   61.630   5.4297 -2.669640 7.472444 
1 1 1   15    6   59 o   23.671   6.6437   4.5851   4.7947   6.8112   6.5678   2.0450   7.0157   25.646   9.5596   21.696   9.2288 3.949286 13.28742 
1 1 1   15    6   60 o   63.314   4.6667   43.370   5.8648   45.710   7.9875   40.632   8.6391   65.507   6.0966   61.122   7.0671 4.385307 9.333447 
1 1 1   15    6   61 o   76.450   4.0485   62.195   6.1612   67.659   8.6257   56.503   8.8036   80.145   5.3813   72.756   6.0501 7.389297 8.097026 
1 1 1   15    6   62 o   40.106   6.5980   18.421   5.9803   6.2504   8.0935   33.057   8.8754   25.936   10.358   54.277   8.1761 -28.34111 13.19591 
1 1 1   15    6   63 f   33.365   7.6726   14.633   6.1482   19.068   8.4758   9.7078   8.9318   38.188   10.683   28.542   11.016 9.645826 15.34518 
1 1 1   15    6   64 o   27.442   9.0237   1.3675   12.075  -4.7812   18.157   6.2432   16.169   26.102   12.471   28.781   13.046 -2.678146 18.04749 
1 1 1   15    6   65 o   25.492   8.6491  -6.9795   12.645  -7.3002   18.771  -6.7130   17.110   25.861   12.433   25.122   12.027 0.7389297 17.29820 
1 1 1   15    6   66 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    6   67 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    7    0 o   39.997   7.6102   23.969   5.1126   11.484   9.6691   28.815   6.0235   27.421   14.049   52.573   5.8546 0.000000 0.000000 
1 1 1   15    7    1 o   83.662   2.1671   70.820   3.5284   67.534   5.6148   72.964   4.5358   82.011   3.4232   85.313   2.6583 -3.302376 4.334202 
1 1 1   15    7    2 o  115.651   1.6500  134.017   3.8161  131.906   5.3974  136.127   5.3962  114.739   2.3521  116.564   2.3147 -1.824821 3.300005 
1 1 1   15    7    3 o   70.594   2.3827   48.060   3.2952   38.119   4.2213   63.567   5.2722   61.613   3.4256   79.575   3.3127 -17.96203 4.765390 
1 1 1   15    7    4 o   80.404   2.2013   65.042   3.4811   65.849   4.5444   63.897   5.4153   81.034   2.8040   79.773   3.3941 1.261032 4.402588 
1 1 1   15    7    5 o  124.051   1.6029  154.045   3.9741  157.288   5.7505  151.080   5.4983  125.297   2.2948  122.805   2.2386 2.491798 3.205836 
1 1 1   15    7    6 o   81.380   2.1501   65.682   3.4759   60.068   4.6010   73.146   5.3052   77.381   2.9729   85.378   3.1069 -7.996941 4.300118 
1 1 1   15    7    7 o   71.065   2.1892   50.642   3.1063   46.716   4.3313   54.799   4.4575   68.226   3.1742   73.905   3.0157 -5.679680 4.378370 
1 1 1   15    7    8 o  110.665   1.6240  122.695   3.5935  118.979   5.0583  126.481   5.1062  108.971   2.3209  112.358   2.2723 -3.387711 3.248056 
1 1 1   15    7    9 o   73.371   2.1839   54.085   3.1929   60.011   4.5518   48.344   4.4800   77.344   2.9425   69.397   3.2278 7.946907 4.367733 
1 1 1   15    7   10 o   75.503   2.1181   57.214   3.1970   56.557   4.5745   57.841   4.4697   75.075   3.0466   75.931   2.9433 -0.8559189 4.236121 
1 1 1   15    7   11 o   78.829   1.9945   62.412   3.1397   58.929   4.4653   65.817   4.4154   76.643   2.9130   81.015   2.7251 -4.371964 3.988942 
1 1 1   15    7   12 o   96.294   2.1862   89.511   4.0835   79.589   5.0817  107.595   6.8604   89.075   2.8525  103.513   3.3138 -14.43735 4.372399 
1 1 1   15    7   13 o  158.096   1.7211  250.041   5.3793  253.598   8.2850  247.449   7.0728  159.040   2.6047  157.152   2.2503 1.887833 3.442146 
1 1 1   15    7   14 o   77.399   2.7478   50.517   3.8592   99.665   7.1989   30.698   4.5716   99.578   3.6147   55.220   4.1394 44.35768 5.495525 
1 1 1   15    7   15 o   97.304   1.9375   95.479   3.7074   92.023   5.7396   97.953   4.8565   95.757   2.9970   98.852   2.4564 -3.095299 3.875039 
1 1 1   15    7   16 o   90.846   2.0918   85.086   3.6571   73.408   5.7984   92.800   4.7125   85.477   3.3918   96.214   2.4490 -10.73748 4.183527 
1 1 1   15    7   17 o  150.889   1.5829  227.993   4.7740  223.639   6.6161  232.723   6.8956  149.391   2.2143  152.388   2.2625 -2.996964 3.165800 
1 1 1   15    7   18 o   89.783   2.2777   70.336   3.7339  109.414   7.3670   56.827   4.3315  104.318   3.5310   75.248   2.8782 29.07007 4.555433 
1 1 1   15    7   19 o  115.082   1.6275  132.688   3.7450  129.560   5.2268  135.988   5.3685  113.689   2.2987  116.474   2.3046 -2.785378 3.255030 
1 1 1   15    7   20 o   52.215   2.8108   27.473   2.9284   29.958   4.1804   25.080   4.1035   54.547   3.8319   49.883   4.1132 4.663990 5.621574 
1 1 1   15    7   21 o   65.205   2.3462   42.742   3.0597   42.420   4.3121   43.068   4.3421   64.958   3.3191   65.452   3.3170 -0.4939804 4.692438 
1 1 1   15    7   22 o  115.476   1.6321  133.628   3.7679  136.104   5.4226  131.316   5.2394  116.507   2.3272  114.445   2.2890 2.062599 3.264251 
1 1 1   15    7   23 o   88.630   1.8491   78.851   3.2765   80.353   4.6008   77.305   4.6674   89.492   2.5705   87.768   2.6589 1.723793 3.698271 
1 1 1   15    7   24 o   67.124   2.2718   45.352   3.0456   43.283   4.3495   47.343   4.2660   65.609   3.3147   68.640   3.1075 -3.030975 4.543558 
1 1 1   15    7   25 o  100.886   1.7101  102.119   3.4493  100.212   4.9129  103.973   4.8439   99.952   2.4576  101.820   2.3786 -1.868172 3.420222 
1 1 1   15    7   26 o   52.801   2.8026   28.114   2.9595   27.906   4.1888   28.322   4.1820   52.603   3.9815   52.998   3.9455 -0.3948479 5.605287 
1 1 1   15    7   27 o   58.017   2.5525   33.977   2.9538   31.199   4.1837   36.738   4.1710   55.629   3.7604   60.405   3.4525 -4.775646 5.104924 
1 1 1   15    7   28 o   69.592   2.1774   48.757   3.0277   46.696   4.3040   50.777   4.2600   68.124   3.1590   71.060   2.9975 -2.936424 4.354788 
1 1 1   15    7   29 o   72.408   2.1075   52.722   3.0513   51.197   4.2924   54.279   4.3385   71.346   3.0081   73.470   2.9525 -2.124016 4.215007 
1 1 1   15    7   30 o   63.383   2.3808   40.460   3.0176   41.451   4.2929   39.493   4.2426   64.152   3.3459   62.613   3.3879 1.538921 4.761600 
1 1 1   15    7   31 o   87.483   1.8881   76.822   3.3013   78.713   4.7748   75.090   4.5696   88.510   2.6973   86.457   2.6427 2.053230 3.776161 
1 1 1   15    7   32 o   93.228   1.9883   86.448   3.6353   92.070   5.8125   82.836   4.6589   95.648   3.0385   90.808   2.5653 4.840446 3.976562 
1 1 1   15    7   33 o   88.321   1.9008   78.308   3.3551   81.808   4.8569   75.113   4.6401   90.205   2.6922   86.437   2.6841 3.768486 3.801596 
1 1 1   15    7   34 o   73.272   2.1938   54.113   3.2079   58.858   4.5784   49.538   4.4960   76.447   2.9945   70.098   3.2070 6.349701 4.387690 
1 1 1   15    7   35 o   61.628   2.5629   38.419   3.1570   37.687   4.5139   39.120   4.4171   61.039   3.6975   62.217   3.5498 -1.177452 5.125704 
1 1 1   15    7   36 o   38.722   4.2116   15.756   3.1509   18.181   4.4522   13.323   4.4600   42.121   5.2850   35.322   6.5590 6.799122 8.423254 
1 1 1   15    7   37 o   42.648   3.8071   18.941   3.1532   24.348   4.5018   13.733   4.4179   48.861   4.6067   36.436   6.0625 12.42423 7.614180 
1 1 1   15    7   38 o   72.243   2.3649   52.735   3.4157   54.312   4.9123   51.259   4.7527   73.286   3.3515   71.200   3.3376 2.085976 4.729889 
1 1 1   15    7   39 o   18.529   5.4888   0.8572   3.5100   2.7683   4.6129  -1.7712   5.4096   19.965   7.8677   17.092   7.6555 2.872995 10.97758 
1 1 1   15    7   40 o   45.106   3.7229   20.951   3.3459   23.448   4.8171   18.623   4.6509   47.756   5.0435   42.455   5.4774 5.300770 7.445706 
1 1 1   15    7   41 o   28.461   5.6658   8.9562   3.3693   9.7123   4.7442   8.1867   4.7859   29.604   7.8738   27.317   8.1491 2.286966 11.33160 
1 1 1   15    7   42 o   19.363   5.4325   1.4470   3.4161  -2.4335   4.8641   5.2243   4.7989   15.605   7.0985   23.121   8.2254 -7.515742 10.86492 
1 1 1   15    7   43 o   33.852   5.0794   12.537   3.4136   16.297   4.8628   8.8848   4.7931   39.449   6.1634   28.254   8.0755 11.19498 10.15879 
1 1 1   15    7   44 o   40.969   4.2550   17.606   3.4679   19.839   4.9486   15.451   4.8612   43.630   5.6711   38.308   6.3449 5.321308 8.509953 
1 1 1   15    7   45 o   62.435   2.8400   39.800   3.5462   39.902   5.0285   39.698   5.0018   62.513   4.0220   62.357   4.0107 0.1559601 5.679930 
1 1 1   15    7   46 o   28.593   5.6316   9.0611   3.4592   12.146   4.9219   6.0497   4.8627   33.033   7.6028   24.153   8.3100 8.879692 11.26316 
1 1 1   15    7   47 o   25.384   5.9359   6.9507   3.5096   7.7105   5.0410   6.2360   4.8891   26.426   8.4529   24.342   8.3360 2.084347 11.87182 
1 1 1   15    7   48 o   65.862   2.7697   44.397   3.6431   47.208   5.1627   41.608   5.1417   67.984   3.7970   63.739   4.0334 4.245060 5.539436 
1 1 1   15    7   49 o   34.708   5.3169   13.464   3.5832   12.869   5.1106   14.039   5.0253   33.850   7.7175   35.566   7.3155 -1.715557 10.63376 
1 1 1   15    7   50 o   88.608   2.2200   79.618   3.9322   81.132   5.5123   78.049   5.6110   89.488   3.0799   87.727   3.1980 1.761269 4.439915 
1 1 1   15    7   51 o   33.273   5.4506   12.477   3.5675   14.094   4.9977   10.798   5.0940   35.684   7.2550   30.862   8.1365 4.821943 10.90123 
1 1 1   15    7   52 o   38.582   4.9574   16.268   3.7278   18.253   5.2755   14.288   5.2684   41.472   6.3602   35.692   7.6061 5.780437 9.914877 
1 1 1   15    7   53 o   21.437   5.8788   3.6672   3.6733   5.4315   5.1543   1.8464   5.2362   23.348   8.5026   19.527   8.1207 3.820841 11.75759 
1 1 1   15    7   54 o   48.986   4.0557   25.393   3.9612   27.356   5.5721   23.386   5.6322   51.027   5.4600   46.945   5.9987 4.081745 8.111453 
1 1 1   15    7   55 o   36.285   5.8121   15.035   4.1417   12.254   5.7193   18.102   6.0058   32.472   8.6490   40.097   7.7662 -7.624928 11.62412 
1 1 1   15    7   56 o   29.474   6.2493   9.9331   4.2836   14.277   5.8934   5.0683   6.2369   35.199   8.4632   23.750   9.1973 11.44841 12.49868 
1 1 1   15    7   57 o   55.966   4.6855   33.649   5.2396   32.503   7.2203   34.924   7.6152   54.997   6.5642   56.934   6.6877 -1.937000 9.370956 
1 1 1   15    7   58 o   28.343   7.9004   7.8825   6.6175   5.4783   8.9781   10.742   9.7918   26.046   10.714   30.639   11.613 -4.592495 15.80081 
1 1 1   15    7   59 o   40.120   8.0115   20.582   6.6909   20.325   9.0482   20.891   9.9392   40.110   10.968   40.130   11.681 -0.2026749E-01 16.02291 
1 1 1   15    7   60 o   23.422   6.9350  -0.0158   6.3007   9.5624   8.5506 -11.3959   9.3203   29.096   10.895   17.749   8.5832 11.34713 13.86999 
1 1 1   15    7   61 o   44.071   6.9453   23.658   6.0008   18.537   8.1967   29.572   8.8093   38.295   10.424   49.848   9.1804 -11.55285 13.89059 
1 1 1   15    7   62 o   23.715   7.9326  -2.4386   8.1080   0.9836   17.690  -3.3487   9.1226   27.342   12.816   20.089   9.3512 7.253035 15.86522 
1 1 1   15    7   63 o   29.764   9.3717   6.7408   11.344   15.615   16.969  -0.4302   15.254   33.395   14.283   26.134   12.137 7.261002 18.74346 
1 1 1   15    7   64 o   25.000   11.840   0.0000   0.0000  ?   ?   -3.5607   15.888  ?   ?    25.000   11.840      ?      ? 
1 1 1   15    7   65 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    8    0 o   57.577   3.7992   33.987   4.2847   36.327   6.4398   32.129   5.7394   59.341   5.5150   55.813   5.2270 0.000000 0.000000 
1 1 1   15    8    1 o   67.772   2.5935   43.769   3.4123   56.997   5.7302   36.501   4.2476   75.278   3.8060   60.266   3.5240 15.01157 5.186972 
1 1 1   15    8    2 o  136.529   1.9525  176.979   4.9556  214.088   9.1794  161.714   5.8872  146.028   3.1430  127.030   2.3173 18.99794 3.904920 
1 1 1   15    8    3 o  146.763   1.5817  215.698   4.6397  212.500   6.4257  219.182   6.7063  145.631   2.2062  147.895   2.2673 -2.263626 3.163485 
1 1 1   15    8    4 o  120.754   1.9529  133.282   4.2992  178.662   8.3922  117.136   5.0059  133.397   3.1456  108.112   2.3152 25.28527 3.905706 
1 1 1   15    8    5 o  161.731   1.6354  262.141   5.2897  260.242   7.4733  264.047   7.4882  161.143   2.3189  162.319   2.3066 -1.175842 3.270713 
1 1 1   15    8    6 o   96.874   1.9453   94.238   3.7157   94.742   4.8704   93.536   5.7476   97.210   2.5051   96.538   2.9769 0.6721420 3.890643 
1 1 1   15    8    7 o   62.620   2.3630   39.406   2.9585   40.307   4.1701   38.493   4.1980   63.345   3.2916   61.894   3.3912 1.450554 4.725982 
1 1 1   15    8    8 o  111.339   1.6767  124.200   3.7320  118.945   5.2215  129.689   5.3360  108.929   2.3967  113.748   2.3455 -4.819054 3.353485 
1 1 1   15    8    9 o   61.399   3.8451   39.160   4.3832   58.303   6.3978   22.226   6.0173   76.068   4.2053   46.730   6.4385 29.33833 7.690170 
1 1 1   15    8   10 o  117.377   1.6025  137.980   3.7594  140.802   5.4352  135.392   5.2054  118.524   2.2929  116.231   2.2393 2.293015 3.204915 
1 1 1   15    8   11 o   97.654   1.9196   93.672   3.6477   87.580   4.5883  104.135   6.0132   93.459   2.4547  101.849   2.9521 -8.389969 3.839295 
1 1 1   15    8   12 o  114.264   1.6430  130.925   3.7526  125.749   5.3014  136.123   5.3126  111.995   2.3668  116.534   2.2794 -4.538643 3.285983 
1 1 1   15    8   13 o  162.469   1.6145  264.615   5.2459  260.860   7.4168  268.375   7.4208  161.313   2.2989  163.625   2.2676 -2.312408 3.229083 
1 1 1   15    8   14 o  102.709   2.2691   98.703   4.4975   76.435   5.5701  140.413   7.6232   87.215   3.1933  118.203   3.2246 -30.98810 4.538239 
1 1 1   15    8   15 o  127.925   1.5548  163.980   3.9772  160.812   5.5658  167.285   5.6854  126.663   2.1971  129.186   2.2004 -2.523590 3.109539 
1 1 1   15    8   16 o  115.346   1.7743  133.160   4.0594  135.777   6.1756  131.169   5.3867  116.321   2.6545  114.372   2.3549 1.948616 3.548553 
1 1 1   15    8   17 o   78.255   2.0473   61.314   3.1993   65.878   4.6657   57.262   4.3955   80.998   2.8801   75.512   2.9105 5.485855 4.094614 
1 1 1   15    8   18 f   47.842   3.1212   23.026   2.9757   20.438   4.0867   25.948   4.3415   44.976   4.5431   50.707   4.2810 -5.730419 6.242339 
1 1 1   15    8   19 o   48.997   3.0484   24.411   2.9634   21.383   4.2579   27.255   4.1268   45.994   4.6288   52.001   3.9680 -6.006798 6.096789 
1 1 1   15    8   20 o   68.996   2.2596   47.939   3.1100   44.008   4.4017   51.858   4.3947   66.152   3.3269   71.841   3.0586 -5.689445 4.519265 
1 1 1   15    8   21 o   41.694   3.5093   17.602   2.8916   21.375   4.2006   14.204   3.9866   45.979   4.5679   37.408   5.3286 8.571777 7.018535 
1 1 1   15    8   22 o   81.721   1.9038   66.993   3.1066   61.896   4.3259   72.421   4.4643   78.507   2.7551   84.936   2.6280 -6.429131 3.807506 
1 1 1   15    8   23 o   45.486   3.2371   20.946   2.9248   24.308   4.2196   17.838   4.0576   49.031   4.3030   41.941   4.8373 7.089508 6.474234 
1 1 1   15    8   24 o   76.510   2.0131   58.814   3.0787   59.443   4.4403   58.233   4.2723   76.897   2.8872   76.122   2.8062 0.7756271 4.026242 
1 1 1   15    8   25 o   76.723   2.0301   59.027   3.0996   51.258   4.2728   67.656   4.5032   71.391   2.9926   82.056   2.7439 -10.66545 4.060133 
1 1 1   15    8   26 o   96.018   1.7576   92.173   3.3675   98.401   4.9726   86.897   4.5767   98.997   2.5115   93.038   2.4596 5.958946 3.515245 
1 1 1   15    8   27 o  118.442   1.6054  140.729   3.8018  141.922   5.4524  139.600   5.3038  118.927   2.2923  117.958   2.2482 0.9690018 3.210775 
1 1 1   15    8   28 o   74.594   2.0660   55.972   3.0820   56.757   4.3529   55.183   4.3644   75.122   2.8972   74.066   2.9463 1.056343 4.132088 
1 1 1   15    8   29 o   34.275   4.3228   12.233   2.8821   14.513   4.1949   10.194   3.9663   37.673   5.5675   30.877   6.6143 6.795897 8.645552 
1 1 1   15    8   30 o   72.583   2.0872   53.062   3.0281   55.015   4.2753   51.095   4.2896   73.934   2.8913   71.232   3.0110 2.701981 4.174443 
1 1 1   15    8   31 o   54.547   2.7703   30.106   3.0211   31.081   4.3380   29.187   4.2099   55.404   3.9149   53.689   3.9207 1.714832 5.540593 
1 1 1   15    8   32 o   38.463   3.9147   15.187   3.0082   16.079   4.2761   14.312   4.2327   39.606   5.3982   37.319   5.6708 2.286999 7.829400 
1 1 1   15    8   33 o   41.695   3.6072   17.793   3.0077   17.564   4.2638   18.021   4.2434   41.419   5.1472   41.971   5.0551 -0.5525970 7.214400 
1 1 1   15    8   34 o   73.215   2.2286   54.101   3.2631   54.939   4.6481   53.287   4.5820   73.774   3.1502   72.656   3.1532 1.117912 4.457192 
1 1 1   15    8   35 o   24.367   4.7646   5.2848   3.0274   12.039   4.2868  -1.4357   4.2761   33.440   6.6459   15.294   6.8292 18.14586 9.529246 
1 1 1   15    8   36 o   20.820   5.4399   3.4513   3.1071   5.8107   4.4797   1.2639   4.3133   23.775   7.9793   17.864   7.3961 5.910816 10.87986 
1 1 1   15    8   37 o   55.208   2.9092   31.168   3.1957   34.506   4.4986   27.767   4.5406   58.264   3.8605   52.151   4.3533 6.113121 5.818478 
1 1 1   15    8   38 o   22.912   5.4301   4.6216   3.2469   8.8398   4.6513   0.6124   4.5346   28.290   7.9135   17.535   7.4376 10.75577 10.86012 
1 1 1   15    8   39 o   26.344   5.4886   7.5309   3.2188   10.124   4.4900   4.7896   4.6167   30.279   7.4543   22.408   8.0581 7.871023 10.97726 
1 1 1   15    8   40 o   50.375   3.3743   26.076   3.3963   27.636   4.8474   24.572   4.7599   51.882   4.6715   48.867   4.8703 3.015751 6.748575 
1 1 1   15    8   41 o   56.890   2.9868   33.201   3.3865   36.089   4.7680   30.261   4.8107   59.457   4.0096   54.323   4.4279 5.134125 5.973550 
1 1 1   15    8   42 o   22.318   5.8185   4.6286   3.4450   3.9729   4.9720   5.2341   4.7777   21.622   8.2520   23.013   8.2052 -1.391006 11.63702 
1 1 1   15    8   43 f   23.322   5.7963   5.4646   3.3595   5.1439   4.6692   5.8088   4.8375   22.820   8.1140   23.824   8.2795 -1.003801 11.59255 
1 1 1   15    8   44 o   18.755   5.5076   1.3958   3.4349  -0.0059   4.8860   2.7654   4.8298   17.445   7.5665   20.065   8.0051 -2.620180 11.01519 
1 1 1   15    8   45 o   61.545   2.8244   38.741   3.4758   37.965   4.8504   39.560   4.9832   60.917   3.9812   62.174   4.0074 -1.257515 5.648870 
1 1 1   15    8   46 o   64.554   2.7795   42.711   3.5765   46.720   5.0630   38.717   5.0528   67.652   3.7420   61.456   4.1109 6.195465 5.558954 
1 1 1   15    8   47 o  105.271   1.9509  112.043   4.1060  108.422   5.8015  115.677   5.8121  103.550   2.8013  106.993   2.7161 -3.443535 3.901870 
1 1 1   15    8   48 o   67.591   2.6340   46.616   3.5554   49.271   5.0124   43.928   5.0440   69.572   3.6023   65.611   3.8439 3.960617 5.268009 
1 1 1   15    8   49 o   43.142   4.1899   19.540   3.6079   21.285   5.1946   17.914   5.0150   45.057   5.7645   41.227   6.0822 3.829830 8.379856 
1 1 1   15    8   50 o   49.308   3.6882   25.330   3.6285   23.191   5.0919   27.536   5.1719   47.120   5.4030   51.495   5.0218 -4.374260 7.376395 
1 1 1   15    8   51 o   49.310   3.7331   25.442   3.6734   26.756   5.1321   24.061   5.2603   50.703   5.0610   47.916   5.4890 2.786644 7.466112 
1 1 1   15    8   52 o   32.746   5.8046   12.381   3.7968   12.442   5.3071   12.318   5.4341   32.870   8.1118   32.623   8.3050 0.2470856 11.60923 
1 1 1   15    8   53 o   89.644   2.3317   81.753   4.1762   81.249   5.7693   82.307   6.0530   89.387   3.2271   89.901   3.3665 -0.5138397 4.663433 
1 1 1   15    8   54 o   26.836   6.0888   7.6780   4.1255   12.467   5.6452   2.1889   6.0439   32.839   8.5227   20.833   8.6980 12.00616 12.17756 
1 1 1   15    8   55 o   39.996   6.0449   18.665   4.7686   21.945   6.5081   14.863   7.0072   44.844   7.2563   35.148   9.6699 9.696056 12.08971 
1 1 1   15    8   56 o   53.213   4.8573   30.659   5.1648   31.185   7.2012   30.103   7.4115   53.785   6.6945   52.642   7.0396 1.142883 9.714525 
1 1 1   15    8   57 o   39.662   7.2859   19.477   5.8402   20.434   7.9851   18.377   8.5639   41.053   9.8389   38.271   10.749 2.782272 14.57176 
1 1 1   15    8   58 o   27.372   7.2002   6.6744   5.6960   0.4612   7.7723   13.883   8.3718   21.355   9.4014   33.388   10.908 -12.03301 14.40050 
1 1 1   15    8   59 o   32.244   7.5918   13.064   5.7543   14.047   7.8964   11.950   8.4027   33.404   10.569   31.084   10.902 2.319937 15.18362 
1 1 1   15    8   60 o   24.603   8.1083  -5.4154   7.8832   14.540   16.562 -11.2606   8.9637   32.265   13.962   16.941   8.2493 15.32416 16.21666 
1 1 1   15    8   61 o   26.180   8.5195   0.1764   10.484  -6.6483   15.615   5.7781   14.147   24.331   11.610   28.029   12.471 -3.698042 17.03904 
1 1 1   15    8   62 o   28.391   8.9755   6.3842   10.704  -0.4042   16.229   11.611   14.240   26.267   12.306   30.514   13.069 -4.246367 17.95097 
1 1 1   15    8   63 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15    9    0 o   90.232   2.7222   83.791   4.7860   71.745   7.2086   93.286   6.4001   84.184   4.3054   96.280   3.3324 0.000000 0.000000 
1 1 1   15    9    1 o   80.654   2.0817   65.318   3.3575   66.819   4.7821   63.859   4.7151   81.570   2.9313   79.739   2.9566 1.830429 4.163387 
1 1 1   15    9    2 o  136.779   1.6589  187.595   4.5378  187.751   6.4590  187.443   6.3765  136.833   2.3602  136.725   2.3319 0.1078644 3.317842 
1 1 1   15    9    3 o  141.774   1.9338  199.948   5.4587  181.314   7.3214  223.271   8.1910  134.405   2.7236  149.143   2.7460 -14.73799 3.867649 
1 1 1   15    9    4 o  158.296   1.6619  251.265   5.2616  250.886   7.4378  251.645   7.4442  158.176   2.3511  158.415   2.3496 -0.2391357 3.323889 
1 1 1   15    9    5 o  114.485   1.9025  131.576   4.2867  131.344   6.6817  131.739   5.5885  114.362   2.9213  114.608   2.4381 -0.2458344 3.805015 
1 1 1   15    9    6 f   69.949   2.7869   48.988   3.8170   64.079   5.6667   36.453   5.1644   79.798   3.5506   60.100   4.2965 19.69883 5.573782 
1 1 1   15    9    7 o  155.423   1.6451  242.171   5.1127  240.081   7.1476  244.361   7.3161  154.739   2.3096  156.106   2.3433 -1.367203 3.290174 
1 1 1   15    9    8 o   79.850   2.8438   63.093   4.3624   68.475   7.3923   60.218   5.4037   82.335   4.4892   77.364   3.4924 4.970528 5.687649 
1 1 1   15    9    9 o   70.764   2.3105   50.206   3.2591   56.294   4.7344   44.722   4.4932   74.842   3.1630   66.685   3.3689 8.156975 4.621041 
1 1 1   15    9   10 o   79.107   2.0839   62.872   3.2936   63.297   4.5630   62.409   4.7589   79.395   2.8736   78.819   3.0189 0.5761414 4.167888 
1 1 1   15    9   11 o   56.782   2.6926   32.467   3.0571   33.467   4.3656   31.505   4.2825   57.642   3.7869   55.922   3.8289 1.719673 5.385284 
1 1 1   15    9   12 o   84.588   1.9980   71.767   3.3772   76.039   4.8563   67.766   4.6998   87.027   2.7901   82.148   2.8606 4.879204 3.995933 
1 1 1   15    9   13 o   93.398   1.8558   87.465   3.4649   90.210   4.9966   84.922   4.8090   94.807   2.6352   91.989   2.6139 2.818092 3.711684 
1 1 1   15    9   14 o   51.633   2.9445   26.902   3.0351   24.777   4.2438   29.127   4.3425   49.532   4.2839   53.733   4.0408 -4.200588 5.888979 
1 1 1   15    9   15 o   75.608   2.1497   57.494   3.2490   55.903   4.6243   59.044   4.5658   74.567   3.1008   76.649   2.9784 -2.081871 4.299491 
1 1 1   15    9   16 o   48.711   3.1902   23.953   3.0888   27.814   4.4909   20.486   4.2552   52.457   4.2805   44.966   4.7315 7.490528 6.380470 
1 1 1   15    9   17 o   77.971   2.0523   61.018   3.1963   56.773   4.4350   65.606   4.6105   75.147   2.9509   80.796   2.8532 -5.648628 4.104688 
1 1 1   15    9   18 o   78.414   2.0649   61.810   3.2381   62.510   4.6149   61.131   4.5446   78.850   2.9264   77.977   2.9141 0.8732224 4.129839 
1 1 1   15    9   19 o   53.714   2.9104   29.236   3.1180   27.097   4.4465   31.306   4.3734   51.751   4.2961   55.678   3.9274 -3.927204 5.820737 
1 1 1   15    9   20 o   85.177   1.9236   72.880   3.2753   69.751   4.5957   76.109   4.6691   83.315   2.7580   87.040   2.6822 -3.725586 3.847163 
1 1 1   15    9   21 o   69.651   2.2627   48.830   3.1510   48.958   4.5186   48.709   4.3962   69.735   3.2399   69.568   3.1596 0.1662903 4.525471 
1 1 1   15    9   22 o   99.464   1.7789   99.431   3.5344   93.859   5.0031  104.981   4.9937   96.668   2.5878  102.260   2.4417 -5.591888 3.557876 
1 1 1   15    9   23 o   54.607   2.7330   30.108   2.9840   30.914   4.2807   29.346   4.1619   55.317   3.8692   53.897   3.8610 1.419895 5.466044 
1 1 1   15    9   24 o   82.307   1.9684   68.117   3.2402   67.247   4.5571   69.006   4.6080   81.775   2.7864   82.839   2.7813 -1.063744 3.936901 
1 1 1   15    9   25 o   46.909   3.2975   22.366   3.0574   27.090   4.4353   18.088   4.2204   51.688   4.2905   42.131   5.0087 9.557026 6.595094 
1 1 1   15    9   26 o   67.502   2.2898   45.968   3.0870   42.946   4.3458   49.046   4.3858   65.245   3.3304   69.758   3.1436 -4.513504 4.579688 
1 1 1   15    9   27 o   32.944   4.8116   11.682   3.0610   11.080   4.4525   12.223   4.2151   32.021   7.1370   33.866   6.4552 -1.844261 9.623200 
1 1 1   15    9   28 o   76.699   2.1225   59.312   3.2515   58.815   4.7109   59.763   4.4934   76.376   3.0840   77.022   2.9169 -0.6464691 4.244969 
1 1 1   15    9   29 o   68.316   2.2640   47.100   3.0923   45.414   4.3477   48.825   4.3990   67.071   3.2411   69.561   3.1620 -2.489182 4.528034 
1 1 1   15    9   30 o   77.577   2.0893   60.597   3.2392   63.850   4.6749   57.592   4.4925   79.581   2.9372   75.573   2.9723 4.008148 4.178695 
1 1 1   15    9   31 o   55.101   2.7696   30.776   3.0495   29.245   4.2177   32.454   4.4143   53.664   3.9297   56.537   3.9038 -2.873276 5.539203 
1 1 1   15    9   32 o   78.920   2.1134   62.857   3.3353   64.211   4.7566   61.546   4.6781   79.758   2.9819   78.082   2.9956 1.676201 4.226756 
1 1 1   15    9   33 o   34.655   4.5629   12.952   3.0447   17.130   4.3549   8.9577   4.2584   40.756   5.3426   28.554   7.3984 12.20219 9.125831 
1 1 1   15    9   34 o   89.550   1.9158   80.794   3.4299   83.616   4.9246   78.136   4.7799   91.069   2.7038   88.031   2.7149 3.037750 3.831583 
1 1 1   15    9   35 o   42.012   3.6518   18.279   3.0513   16.476   4.3784   19.981   4.2546   39.908   5.4856   44.116   4.8220 -4.208111 7.303676 
1 1 1   15    9   36 o   24.268   5.4774   6.2068   3.0491   4.7143   4.2913   7.7286   4.3333   22.001   7.7831   26.535   7.7093 -4.534185 10.95489 
1 1 1   15    9   37 o   38.579   4.0614   15.517   3.1230   17.034   4.4360   14.026   4.3974   40.521   5.4736   36.636   6.0015 3.885063 8.122724 
1 1 1   15    9   38 o   30.714   4.8950   10.507   3.1374   15.529   4.3900   5.2636   4.4854   38.598   5.6869   22.830   7.9688 15.76766 9.789948 
1 1 1   15    9   39 o   16.861   5.1693  -0.1314   3.2336   0.5880   4.6021  -0.8328   4.5444   17.537   7.4674   16.186   7.1501 1.350861 10.33857 
1 1 1   15    9   40 o   30.296   5.2648   10.253   3.2447   13.407   4.5857   7.0920   4.5916   35.080   6.7780   25.512   8.0579 9.567764 10.52958 
1 1 1   15    9   41 o   24.473   5.7563   6.3691   3.3088   5.5823   4.6771   7.1574   4.6818   23.362   8.1390   25.585   8.1423 -2.223530 11.51262 
1 1 1   15    9   42 o   36.533   4.7730   14.688   3.3631   18.125   4.7157   11.129   4.7978   41.613   5.6661   31.453   7.6824 10.16037 9.545933 
1 1 1   15    9   43 o   54.892   3.1476   31.116   3.4437   33.218   4.8013   28.889   4.9420   56.886   4.2201   52.897   4.6713 3.988987 6.295280 
1 1 1   15    9   44 o   76.007   2.4296   58.772   3.6834   64.397   5.2592   53.355   5.1605   79.627   3.3024   72.388   3.5645 7.239349 4.859158 
1 1 1   15    9   45 o   37.939   4.5922   15.378   3.4033   13.865   4.6908   17.060   4.9452   35.609   6.8302   40.269   6.1402 -4.659828 9.184415 
1 1 1   15    9   46 o   50.652   3.5601   26.764   3.5772   23.426   5.1274   29.931   4.9931   47.417   5.4067   53.887   4.6330 -6.469444 7.120186 
1 1 1   15    9   47 o   38.966   4.5038   16.113   3.5094   16.085   4.9211   16.143   5.0061   38.949   6.3173   38.983   6.4209 -0.3362274E-01 9.007569 
1 1 1   15    9   48 o   19.892   5.5992   1.9542   3.5739   5.5341   5.0751  -1.5676   5.0337   23.431   8.4464   16.353   7.3527 7.078245 11.19838 
1 1 1   15    9   49 o   33.890   5.5367   13.215   3.7110   10.386   5.3216   15.893   5.1777   29.961   8.4919   37.819   7.1068 -7.858463 11.07331 
1 1 1   15    9   50 o   35.610   5.2014   14.064   3.6497   11.279   5.0639   17.075   5.2650   31.337   8.0405   39.883   6.6005 -8.545904 10.40272 
1 1 1   15    9   51 o   45.188   4.4565   21.740   4.0185   22.736   5.5999   20.681   5.7700   46.368   6.0386   44.009   6.5555 2.358597 8.912902 
1 1 1   15    9   52 o   35.432   5.9321   14.757   4.1988   18.090   5.7691   11.004   6.1225   40.227   7.4507   30.637   9.2329 9.589909 11.86425 
1 1 1   15    9   53 o   70.254   3.1708   50.951   4.4413   49.437   6.0135   52.768   6.5876   69.180   4.3463   71.327   4.6179 -2.146645 6.341543 
1 1 1   15    9   54 o   41.884   6.0900   20.439   4.9954   23.755   6.8531   16.680   7.2967   46.578   7.3566   37.190   9.7072 9.387856 12.17991 
1 1 1   15    9   55 o   26.380   7.1735   7.0372   5.3325   8.5360   7.7788   5.7084   7.3241   27.827   10.398   24.932   9.8857 2.895420 14.34699 
1 1 1   15    9   56 o   24.588   7.1765   4.5673   5.7229   4.7543   7.8977   4.3607   8.3043   24.578   10.069   24.598   10.228 -0.2039337E-01 14.35292 
1 1 1   15    9   57 o   19.671   6.4013  -2.8848   5.7990  -1.5466   7.9156  -4.4353   8.5199   20.052   9.1036   19.290   9.0016 0.7622528 12.80251 
1 1 1   15    9   58 o   25.217   8.2398   0.2573   9.7769  -0.1138   14.187   0.5930   13.493   25.285   11.728   25.150   11.577 0.1352806 16.47964 
1 1 1   15    9   59 o   37.716   9.6898   21.421   9.5050   26.872   14.193   16.989   12.799   41.172   14.194   34.260   13.194 6.911911 19.37955 
1 1 1   15    9   60 o   38.042   8.8822   22.256   9.4962   5.1842   14.921   33.879   12.312   27.639   12.530   48.446   12.593 -20.80674 17.76442 
1 1 1   15    9   61 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   10    0 o   69.318   3.4356   46.567   4.5802   60.681   7.6710   38.748   5.7097   77.122   5.0168   61.514   4.6951 0.000000 0.000000 
1 1 1   15   10    1 o   73.782   2.2409   54.807   3.3047   53.011   4.6970   56.568   4.6505   72.575   3.2359   74.990   3.1008 -2.415024 4.481750 
1 1 1   15   10    2 o   48.458   3.5853   23.113   3.4060   17.790   4.4313   30.797   5.3242   41.817   5.2984   55.100   4.8315 -13.28252 7.170517 
1 1 1   15   10    3 o   77.379   2.1641   60.255   3.3457   56.965   4.7223   63.570   4.7408   75.246   3.1379   79.512   2.9812 -4.266098 4.328266 
1 1 1   15   10    4 o   57.122   2.7995   32.919   3.1954   34.942   4.5884   31.014   4.4527   58.833   3.8995   55.412   4.0178 3.421173 5.599026 
1 1 1   15   10    5 o   56.317   2.8314   32.080   3.1734   28.144   4.4441   36.175   4.5330   52.758   4.2117   59.876   3.7853 -7.118191 5.662770 
1 1 1   15   10    6 o   58.033   2.8170   34.038   3.2670   32.585   4.6296   35.479   4.6111   56.786   4.0764   59.281   3.8891 -2.495770 5.634025 
1 1 1   15   10    7 f   47.590   4.0831   25.564   3.4032   33.624   4.5131   14.940   5.1814   57.707   3.9104   37.474   7.1691 20.23283 8.166251 
1 1 1   15   10    8 o   89.547   1.9392   80.602   3.4712   83.574   4.9067   77.623   4.9113   91.209   2.6898   87.885   2.7941 3.323296 3.878443 
1 1 1   15   10    9 o  103.877   1.7942  108.116   3.7235  113.957   5.4162  102.882   5.1273  106.531   2.5421  101.224   2.5326 5.307251 3.588367 
1 1 1   15   10   10 o   80.141   2.0981   64.620   3.3613   66.360   4.7270   62.840   4.7805   81.242   2.9092   79.040   3.0241 2.201607 4.196259 
1 1 1   15   10   11 o   77.384   2.1685   60.239   3.3514   56.039   4.6961   64.598   4.7844   74.623   3.1466   80.144   2.9849 -5.521744 4.337080 
1 1 1   15   10   12 o   96.279   1.8679   93.148   3.5948   89.601   5.0859   96.689   5.0817   94.438   2.6927   98.119   2.5895 -3.681122 3.735816 
1 1 1   15   10   13 o   76.273   2.1855   58.538   3.3338   58.661   4.6989   58.412   4.7306   76.356   3.0770   76.190   3.1045 0.1662521 4.370968 
1 1 1   15   10   14 o   69.053   2.6136   49.278   3.5213   57.133   4.7675   39.849   5.2233   75.338   3.1640   62.769   4.1608 12.56936 5.227169 
1 1 1   15   10   15 o  118.089   1.6881  139.979   3.9849  134.019   5.6022  146.084   5.6693  115.537   2.4244  120.640   2.3497 -5.102943 3.376227 
1 1 1   15   10   16 o   60.956   3.1915   37.341   3.7930   50.096   5.6697   27.008   5.1032   70.381   4.0278   51.530   4.9517 18.85149 6.383033 
1 1 1   15   10   17 o   73.346   2.2547   54.294   3.2996   50.264   4.6836   58.266   4.6493   70.617   3.3162   76.076   3.0557 -5.458778 4.509397 
1 1 1   15   10   18 o   62.769   2.5757   39.840   3.2284   38.738   4.6574   40.860   4.4790   61.911   3.7614   63.626   3.5197 -1.714916 5.151360 
1 1 1   15   10   19 o   46.345   3.4455   21.947   3.1727   24.942   4.5072   19.005   4.4669   49.544   4.5487   43.147   5.1764 6.397385 6.890988 
1 1 1   15   10   20 o   31.643   5.0373   10.805   3.1110   11.027   4.4273   10.588   4.3723   31.970   7.1104   31.316   7.1374 0.6536331 10.07469 
1 1 1   15   10   21 o   27.234   5.3485   8.0133   3.1288   5.2470   4.5043   10.593   4.3494   23.160   7.9950   31.309   7.1069 -8.149389 10.69706 
1 1 1   15   10   22 o   70.097   2.3513   49.716   3.2869   45.639   4.6662   53.731   4.6308   67.208   3.4714   72.985   3.1724 -5.776726 4.702672 
1 1 1   15   10   23 o   45.543   3.4368   21.209   3.1250   19.965   4.4452   22.425   4.3941   44.187   5.0301   46.899   4.6846 -2.712185 6.873682 
1 1 1   15   10   24 o   72.176   2.2821   52.759   3.2835   49.616   4.7410   55.656   4.5519   70.069   3.3831   74.282   3.0639 -4.212906 4.564293 
1 1 1   15   10   25 o   24.420   5.4535   6.1670   3.0578   8.1390   4.3446   4.2314   4.3044   27.341   7.6483   21.500   7.7759 5.841726 10.90693 
1 1 1   15   10   26 o   24.340   5.5000   6.1330   3.0736   7.7817   4.4148   4.5824   4.2817   26.757   7.7839   21.923   7.7725 4.834574 11.00002 
1 1 1   15   10   27 o   64.334   2.5367   41.938   3.2619   42.260   4.7048   41.641   4.5264   64.558   3.6439   64.111   3.5301 0.4472733 5.073417 
1 1 1   15   10   28 o   53.808   2.9279   29.481   3.1501   30.383   4.5004   28.614   4.4108   54.620   4.1198   52.996   4.1615 1.623711 5.855810 
1 1 1   15   10   29 o   36.305   4.4329   13.950   3.1401   13.851   4.6031   14.036   4.2946   35.836   6.6714   36.775   5.8391 -0.9381447 8.865773 
1 1 1   15   10   30 o   55.789   2.7999   31.706   3.1175   34.197   4.4250   29.250   4.3927   58.003   3.8145   53.576   4.0996 4.426933 5.599721 
1 1 1   15   10   31 o   60.471   2.6465   37.194   3.1926   40.492   4.5396   33.967   4.4907   63.163   3.5936   57.779   3.8862 5.384514 5.293034 
1 1 1   15   10   32 o   24.803   5.5059   6.6199   3.0428   7.0604   4.3126   6.1832   4.2938   25.474   7.7634   24.132   7.8096 1.342468 11.01178 
1 1 1   15   10   33 o   22.516   5.3431   4.8247   3.0622   1.5821   4.3668   7.9619   4.2953   18.190   7.4758   26.841   7.6360 -8.650839 10.68627 
1 1 1   15   10   34 o   26.765   5.4557   7.8916   3.1219   9.6131   4.4486   6.2212   4.3822   29.381   7.5348   24.149   7.8920 5.232159 10.91132 
1 1 1   15   10   35 o   34.154   4.7493   12.726   3.1285   13.740   4.4505   11.735   4.3987   35.620   6.4874   32.689   6.9381 2.931129 9.498571 
1 1 1   15   10   36 o   44.369   3.5396   20.326   3.1371   21.642   4.4701   19.048   4.4037   45.820   4.8780   42.918   5.1303 2.901451 7.079192 
1 1 1   15   10   37 o   22.233   5.4439   4.5629   3.1320   1.6778   4.3830   7.5730   4.4770   18.276   7.4967   26.190   7.8958 -7.914103 10.88779 
1 1 1   15   10   38 o   17.501   5.2251   0.8802   3.1412   1.0414   4.4104   0.7143   4.4748   17.612   7.3958   17.390   7.3830 0.2217598 10.45022 
1 1 1   15   10   39 o   39.504   4.2095   16.726   3.2166   18.889   4.4982   14.462   4.6016   42.591   5.2808   36.418   6.5568 6.172546 8.418903 
1 1 1   15   10   40 o   55.570   2.9739   31.705   3.3029   32.702   4.6425   30.682   4.7001   56.487   4.1093   54.652   4.3000 1.835297 5.947812 
1 1 1   15   10   41 o   21.230   5.3688   3.0387   3.3451   8.0789   4.7096  -2.0930   4.7521   26.919   8.0948   15.540   7.0547 11.37916 10.73757 
1 1 1   15   10   42 o   32.836   5.2398   11.994   3.3588   11.823   4.6907   12.175   4.8117   32.607   7.3660   33.065   7.4541 -0.4576912 10.47957 
1 1 1   15   10   43 o   21.150   5.6825   3.4309   3.4606   6.1596   4.9584   0.8396   4.8321   24.240   8.3864   18.061   7.6700 6.179375 11.36493 
1 1 1   15   10   44 o   36.350   4.9323   14.394   3.5023   11.804   4.8452   17.227   5.0685   32.386   7.6023   40.315   6.2862 -7.928074 9.864628 
1 1 1   15   10   45 o   39.352   4.7797   16.845   3.6618   18.445   5.1513   15.212   5.2062   41.724   6.1731   36.980   7.2990 4.743202 9.559420 
1 1 1   15   10   46 o   41.435   4.7122   18.847   3.7330   22.992   5.2895   14.732   5.2692   46.714   5.6616   36.157   7.5343 10.55650 9.424387 
1 1 1   15   10   47 o   39.266   5.0809   17.555   3.7977   23.184   5.2979   11.605   5.4468   46.903   5.6477   31.629   8.4478 15.27383 10.16179 
1 1 1   15   10   48 o   56.263   3.6331   33.054   4.0586   37.878   5.7883   28.389   5.6923   60.460   4.7869   52.066   5.4664 8.394028 7.266119 
1 1 1   15   10   49 o   20.811   5.9882   2.1774   4.0536  -0.7609   5.5967   5.4197   5.8792   17.818   7.8948   23.805   9.0058 -5.986292 11.97632 
1 1 1   15   10   50 o   21.176   6.1879   2.7155   4.2714   3.1705   5.8835   2.2084   6.2111   21.422   8.7194   20.931   8.7826 0.4911652 12.37587 
1 1 1   15   10   51 o   38.421   6.2609   17.178   4.6915   16.179   6.2689   18.450   7.0732   37.293   8.5783   39.550   9.1219 -2.257122 12.52187 
1 1 1   15   10   52 o   31.799   7.0140   12.246   4.9908   13.915   6.9557   10.475   7.1650   33.863   9.7443   29.735   10.091 4.127535 14.02808 
1 1 1   15   10   53 o   22.787   6.6418   3.5262   4.9150   2.3202   6.9036   4.7658   6.9990   21.715   9.1922   23.858   9.5894 -2.143099 13.28357 
1 1 1   15   10   54 o   25.817   7.2397   6.1131   5.6220   3.7119   7.7253   8.8165   8.1969   23.500   9.8241   28.134   10.637 -4.633665 14.47938 
1 1 1   15   10   55 o   23.675   7.8898  -4.5425   9.8010  -4.2874   13.459  -4.8306   14.300   23.472   11.040   23.877   11.274 -0.4055557 15.77958 
1 1 1   15   10   56 o   25.327   8.2093  -0.6469   9.7475  -9.7292   14.354   7.1267   13.279   22.479   10.823   28.174   12.346 -5.694630 16.41859 
1 1 1   15   10   57 o   33.504   9.5241   16.278   9.8380   14.147   14.647   18.030   13.279   32.268   13.511   34.740   13.427 -2.472267 19.04813 
1 1 1   15   10   58 o   24.917   11.589   0.0000   0.0000  ?   ?   -0.2053   13.973  ?   ?    24.917   11.589      ?      ? 
1 1 1   15   10   59 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   11    0 o   36.881   9.9417   21.676   7.7801   11.204   14.961   25.557   9.1086   27.674   16.270   46.089   11.430 0.000000 0.000000 
1 1 1   15   11    1 o  105.596   1.8156  112.075   3.8336  114.613   5.4144  109.524   5.4287  106.801   2.5348  104.390   2.6002 2.411369 3.631299 
1 1 1   15   11    2 o   54.933   4.6218   32.563   4.1163   60.083   6.2738   11.760   5.4545   77.036   4.0720   32.831   8.2983 44.20491 9.243560 
1 1 1   15   11    3 o   91.955   2.0166   85.046   3.7077   82.411   5.1947   87.783   5.2938   90.500   2.8700   93.410   2.8336 -2.910156 4.033157 
1 1 1   15   11    4 o   46.665   3.5021   22.214   3.2599   20.340   4.6016   24.102   4.6189   44.652   5.1527   48.679   4.7443 -4.027214 7.004164 
1 1 1   15   11    5 o   39.810   4.3262   16.690   3.3167   14.047   4.7651   19.174   4.6193   36.301   6.8144   43.319   5.3317 -7.017647 8.652390 
1 1 1   15   11    6 o   72.143   2.4031   52.503   3.4669   51.549   4.8704   53.483   4.9363   71.477   3.4069   72.809   3.3899 -1.331894 4.806124 
1 1 1   15   11    7 o   65.362   2.5750   43.158   3.3609   46.482   4.8046   39.973   4.7031   67.845   3.5409   62.880   3.7397 4.964523 5.150082 
1 1 1   15   11    8 o  126.871   1.8193  161.506   4.6006  158.286   6.2281  165.373   6.8255  125.505   2.4812  128.237   2.6613 -2.731880 3.638517 
1 1 1   15   11    9 o   90.563   2.2174   82.978   3.9505   80.879   6.1263   84.473   5.1687   89.511   3.4221   91.615   2.8209 -2.104492 4.434879 
1 1 1   15   11   10 o  111.912   1.7958  125.888   4.0191  124.698   5.6356  127.120   5.7333  111.376   2.5300  112.448   2.5493 -1.071785 3.591635 
1 1 1   15   11   11 f   71.164   2.4920   51.090   3.5050   62.237   5.1075   41.168   4.8188   78.544   3.2513   63.783   3.7774 14.76122 4.983985 
1 1 1   15   11   12 o   85.145   2.1031   73.010   3.5795   76.355   5.1165   69.802   5.0096   87.063   2.9384   83.228   3.0096 3.834839 4.206181 
1 1 1   15   11   13 o   50.571   3.7514   27.158   3.6426   21.487   5.5958   31.327   4.7986   45.617   6.1334   55.524   4.3212 -9.906502 7.502736 
1 1 1   15   11   14 o   37.297   4.6327   14.683   3.3707   13.999   4.8885   15.302   4.6538   36.091   7.0231   38.503   6.0435 -2.412136 9.265419 
1 1 1   15   11   15 o   49.247   3.4157   24.789   3.3587   26.394   4.7485   23.181   4.7513   50.879   4.6665   47.615   4.9892 3.263447 6.831417 
1 1 1   15   11   16 o   92.818   2.0100   86.760   3.7283   91.655   5.3285   82.065   5.2185   95.394   2.7929   90.243   2.8914 5.151627 4.019964 
1 1 1   15   11   17 o   50.478   3.5754   26.431   3.4540   36.432   5.0176   17.424   4.7620   59.863   4.1909   41.093   5.7941 18.76981 7.150879 
1 1 1   15   11   18 o   67.872   2.5646   46.674   3.4753   50.232   4.9495   43.214   4.8808   70.451   3.5127   65.293   3.7376 5.157860 5.129226 
1 1 1   15   11   19 o   31.496   5.3505   10.884   3.3333   10.791   4.7155   10.978   4.7125   31.354   7.5903   31.638   7.5432 -0.2842789 10.70107 
1 1 1   15   11   20 o   40.849   4.4788   17.946   3.4582   13.053   4.8967   22.815   4.8847   34.589   7.3047   47.108   5.1845 -12.51913 8.957591 
1 1 1   15   11   21 o   40.659   4.2321   17.221   3.4292   15.899   4.9099   18.479   4.7914   39.054   6.2860   42.264   5.6684 -3.210114 8.464294 
1 1 1   15   11   22 o   27.574   5.6715   8.2378   3.4209   5.6328   4.8007   10.925   4.8760   23.718   8.2475   31.429   7.7872 -7.710232 11.34292 
1 1 1   15   11   23 o   59.057   3.0227   35.717   3.5439   30.658   4.9895   40.868   5.0345   54.740   4.5574   63.373   3.9721 -8.633347 6.045496 
1 1 1   15   11   24 o   39.655   4.6273   16.864   3.4909   21.920   5.0316   12.173   4.8472   46.048   5.4635   33.262   7.4699 12.78620 9.254661 
1 1 1   15   11   25 o   62.346   3.1252   39.214   3.8709   34.592   5.1434   45.251   5.8784   58.165   4.4214   66.527   4.4181 -8.361546 6.250459 
1 1 1   15   11   26 o   40.945   4.4104   17.883   3.4885   15.453   5.0117   20.167   4.8589   37.762   6.8916   44.128   5.5055 -6.365894 8.820712 
1 1 1   15   11   27 o   63.232   2.7881   40.725   3.5252   41.468   5.0484   40.018   4.9247   63.790   3.9570   62.674   3.9289 1.116776 5.576187 
1 1 1   15   11   28 o   69.904   2.5412   49.704   3.5500   47.897   5.0489   51.470   4.9926   68.619   3.6789   71.188   3.5066 -2.568710 5.082401 
1 1 1   15   11   29 o  100.484   1.9301  101.959   3.8788  102.330   5.4796  101.587   5.4914  100.670   2.7215  100.298   2.7376 0.3721008 3.860180 
1 1 1   15   11   30 o   32.764   5.2348   11.903   3.3495   11.765   4.7549   12.040   4.7192   32.554   7.4593   32.974   7.3464 -0.4199486 10.46953 
1 1 1   15   11   31 o   61.080   2.7975   38.025   3.4122   41.037   4.9052   35.201   4.7497   63.449   3.8654   58.711   4.0450 4.737816 5.594943 
1 1 1   15   11   32 o   78.710   2.2338   62.779   3.5153   61.068   4.9752   64.486   4.9675   77.623   3.2047   79.796   3.1127 -2.172462 4.467504 
1 1 1   15   11   33 o   64.533   2.6451   42.427   3.4126   43.202   4.9118   41.704   4.7447   65.091   3.7731   63.974   3.7083 1.117081 5.290301 
1 1 1   15   11   34 o   24.690   5.6287   6.4196   3.2800   9.0237   4.6930   3.9328   4.5860   28.297   7.9599   21.084   7.9605 7.213360 11.25743 
1 1 1   15   11   35 o   54.478   3.1273   30.530   3.4067   31.206   4.8786   29.886   4.7592   55.065   4.4299   53.892   4.4155 1.172283 6.254675 
1 1 1   15   11   36 o   56.375   3.0040   32.628   3.3863   33.281   4.7759   31.967   4.8021   56.963   4.1921   55.788   4.3038 1.174042 6.008068 
1 1 1   15   11   37 o   57.228   3.0116   33.607   3.4428   35.449   4.8683   31.764   4.8695   58.838   4.1370   55.617   4.3777 3.220520 6.023208 
1 1 1   15   11   38 o   23.302   5.7377   5.4199   3.3391   3.7214   4.6702   7.1961   4.7760   20.951   7.9971   25.653   8.2299 -4.701670 11.47544 
1 1 1   15   11   39 o   29.846   5.5727   10.059   3.4201   12.111   4.8377   8.0085   4.8358   32.908   7.5127   26.785   8.2327 6.122656 11.14531 
1 1 1   15   11   40 f   57.194   3.1021   33.679   3.5457   35.134   5.0109   32.220   5.0178   58.469   4.2851   55.919   4.4866 2.549629 6.204171 
1 1 1   15   11   41 o   20.148   5.7162   2.7605   3.5196   3.5363   4.9877   1.9910   4.9672   20.973   8.2036   19.322   7.9625 1.650444 11.43243 
1 1 1   15   11   42 o   57.999   3.2181   34.778   3.7327   34.539   5.2979   35.013   5.2599   57.788   4.5839   58.211   4.5180 -0.4223137 6.436163 
1 1 1   15   11   43 o   46.500   4.0554   23.015   3.7180   27.197   5.2533   18.819   5.2628   51.006   5.1497   41.993   6.2662 9.012951 8.110798 
1 1 1   15   11   44 o   54.851   3.5313   31.231   3.8632   34.600   5.6014   28.175   5.3352   57.725   4.8518   51.976   5.1323 5.748703 7.062634 
1 1 1   15   11   45 o   43.813   4.5107   20.503   3.9302   18.263   5.5842   22.702   5.5325   41.267   6.7660   46.358   5.9671 -5.091534 9.021359 
1 1 1   15   11   46 o   22.675   6.1816   4.5960   3.9714   3.8271   5.6059   5.3706   5.6269   21.831   8.6510   23.520   8.8323 -1.689777 12.36320 
1 1 1   15   11   47 o   29.713   6.3675   10.327   4.1311   9.0485   5.8396   11.607   5.8448   28.017   9.1103   31.410   8.8986 -3.392647 12.73510 
1 1 1   15   11   48 o   31.770   6.2171   11.788   4.2371   7.9594   5.9433   15.746   6.0424   26.663   9.1857   36.877   8.3806 -10.21468 12.43429 
1 1 1   15   11   49 o   22.293   6.3385   3.8797   4.3284   3.2164   6.0209   4.5891   6.2269   21.542   8.8031   23.045   9.1222 -1.502802 12.67708 
1 1 1   15   11   50 o   22.121   6.5788   2.6556   4.9595   1.5870   7.0543   3.7000   6.9740   21.323   9.1675   22.920   9.4383 -1.597702 13.15766 
1 1 1   15   11   51 o   52.248   4.8521   29.784   5.0668   30.816   7.1469   28.742   7.1844   53.253   6.7103   51.244   7.0101 2.008995 9.704113 
1 1 1   15   11   52 o   43.604   9.8259   29.713   9.9847   21.981   13.886   37.989   14.367   37.299   13.901   49.910   13.891 -12.61115 19.65173 
1 1 1   15   11   53 o   30.202   9.0633   9.3973   9.9182   18.571   14.287   0.8635   13.780   34.816   13.806   25.588   11.746 9.228394 18.12661 
1 1 1   15   11   54 o   24.594   8.1524  -3.1776   10.135  -1.3226   14.707  -4.8553   13.987   25.430   11.851   23.758   11.198 1.671509 16.30478 
1 1 1   15   11   55 o   27.980   8.7766   6.1103   10.283  -3.5006   15.661   13.393   13.633   24.810   11.753   31.149   13.038 -6.338501 17.55328 
1 1 1   15   11   56 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   12    0 o   16.900   7.3196   2.4634   4.5555   5.5880   7.3064   0.4762   5.8266   19.808   11.492   13.993   9.0690 0.000000 0.000000 
1 1 1   15   12    1 o   46.912   3.7902   22.645   3.5554   23.060   5.0130   22.225   5.0432   47.361   5.2924   46.463   5.4271 0.8973923 7.580453 
1 1 1   15   12    2 o   41.097   4.1447   17.465   3.4059   17.897   4.8746   17.052   4.7607   41.594   5.8598   40.599   5.8631 0.9942551 8.289313 
1 1 1   15   12    3 o   65.474   2.6117   43.459   3.4169   43.497   4.7346   43.419   4.9360   65.522   3.6129   65.425   3.7723 0.9754181E-01 5.223374 
1 1 1   15   12    4 o   79.438   2.6957   61.211   4.1732   52.002   5.2309   77.335   6.9215   71.630   3.6514   87.246   3.9667 -15.61648 5.391366 
1 1 1   15   12    5 f  120.229   1.7666  145.477   4.2477  144.327   6.0147  146.622   5.9998  119.750   2.5113  120.707   2.4853 -0.9565353 3.533182 
1 1 1   15   12    6 o   77.028   2.8598   60.519   4.3486   48.678   6.0468   73.203   6.2585   69.090   4.3760   84.966   3.6829 -15.87626 5.719593 
1 1 1   15   12    7 o   41.686   4.1702   17.942   3.4703   19.282   5.0899   16.777   4.7440   43.135   5.8999   40.237   5.8951 2.897907 8.340330 
1 1 1   15   12    8 o   45.068   3.8522   20.877   3.4459   17.593   4.7335   24.580   5.0262   41.234   5.7399   48.901   5.1391 -7.667133 7.704324 
1 1 1   15   12    9 o   59.109   3.0130   35.607   3.5613   36.066   5.0921   35.167   4.9825   59.476   4.2808   58.741   4.2411 0.7350006 6.025931 
1 1 1   15   12   10 o   42.584   4.2933   19.179   3.5150   23.108   5.0173   15.392   4.9259   47.359   5.2971   37.809   6.7580 9.550217 8.586577 
1 1 1   15   12   11 o   60.106   2.8971   36.743   3.4804   35.493   4.8176   38.107   5.0335   59.043   4.0797   61.169   4.1144 -2.126419 5.794165 
1 1 1   15   12   12 o   40.486   4.4820   17.287   3.5287   19.810   5.1139   14.993   4.8752   43.693   5.8522   37.279   6.7900 6.413437 8.963952 
1 1 1   15   12   13 o   69.258   2.6339   48.700   3.6468   50.624   5.1900   46.824   5.1253   70.623   3.6744   67.893   3.7746 2.730171 5.267708 
1 1 1   15   12   14 o   39.784   4.3821   16.502   3.4814   15.318   4.8686   17.742   4.9801   38.280   6.3592   41.289   6.0309 -3.008595 8.764194 
1 1 1   15   12   15 o   30.514   5.7387   10.348   3.5601   10.559   5.1768   10.159   4.9038   30.781   8.2424   30.247   7.9871 0.5330734 11.47742 
1 1 1   15   12   16 o   30.951   5.6180   10.653   3.5005   11.123   4.9035   10.165   4.9987   31.675   7.7852   30.228   8.1017 1.447239 11.23597 
1 1 1   15   12   17 o   60.474   3.0081   37.373   3.6334   36.429   5.2320   38.251   5.0497   59.698   4.3821   61.249   4.1222 -1.551113 6.016254 
1 1 1   15   12   18 o   43.201   4.2836   19.560   3.6748   17.096   5.2224   21.977   5.1719   40.367   6.4686   46.034   5.6174 -5.667480 8.567300 
1 1 1   15   12   19 o   24.468   5.9884   6.0870   3.5970   4.8786   5.1239   7.2612   5.0507   22.942   8.4651   25.994   8.4726 -3.052135 11.97674 
1 1 1   15   12   20 o   57.575   3.3421   34.007   3.8375   37.692   5.5439   30.617   5.3172   60.614   4.5732   54.536   4.8750 6.077915 6.684268 
1 1 1   15   12   21 o   29.498   5.5630   9.4974   3.6353   14.891   5.1947   4.3214   5.0890   36.812   7.3155   22.184   8.3828 14.62890 11.12597 
1 1 1   15   12   22 o   29.841   5.8602   10.027   3.6279   9.3801   5.1568   10.660   5.1048   28.909   8.4134   30.773   8.1598 -1.863150 11.72040 
1 1 1   15   12   23 o   35.627   5.3719   14.098   3.7117   14.984   5.2411   13.206   5.2573   36.874   7.3675   34.381   7.8198 2.492401 10.74382 
1 1 1   15   12   24 o   51.680   3.5505   27.593   3.6676   26.478   5.1790   28.716   5.1947   50.600   5.1175   52.760   4.9230 -2.159389 7.101065 
1 1 1   15   12   25 o   60.001   3.1608   36.952   3.7870   36.568   5.4952   37.300   5.2262   59.657   4.6057   60.345   4.3303 -0.6877670 6.321646 
1 1 1   15   12   26 f   27.924   5.4981   8.2068   3.6526   2.0052   5.1698   14.388   5.1612   19.756   8.1292   36.092   7.4048 -16.33619 10.99611 
1 1 1   15   12   27 o   52.567   3.5308   28.527   3.7084   29.691   5.3934   27.484   5.1073   53.568   5.0341   51.566   4.9522 2.001953 7.061604 
1 1 1   15   12   28 o   32.095   5.4972   11.598   3.4947   11.416   5.0188   11.769   4.8690   31.796   7.9141   32.395   7.6317 -0.5993042 10.99433 
1 1 1   15   12   29 o   24.088   5.8902   6.0236   3.5080   4.3972   5.0483   7.5422   4.8782   22.083   8.3478   26.094   8.3122 -4.011312 11.78043 
1 1 1   15   12   30 o   24.709   5.9049   6.5300   3.4722   7.0683   4.9741   6.0185   4.8490   25.452   8.4082   23.965   8.2931 1.487492 11.80987 
1 1 1   15   12   31 o   24.703   5.9040   6.3566   3.5165   8.3301   5.1047   4.5744   4.8510   27.269   8.4741   22.137   8.2229 5.131889 11.80790 
1 1 1   15   12   32 o   41.530   4.2078   18.076   3.4910   18.614   5.0850   17.597   4.8012   42.083   6.0416   40.977   5.8583 1.106133 8.415534 
1 1 1   15   12   33 o   28.681   5.7719   9.2134   3.4774   10.367   5.0405   8.1661   4.8036   30.291   8.1431   27.072   8.1822 3.218836 11.54378 
1 1 1   15   12   34 o   33.179   5.3755   12.334   3.4984   13.409   4.9673   11.277   4.9278   34.724   7.3750   31.633   7.8227 3.090582 10.75103 
1 1 1   15   12   35 o   53.275   3.3703   29.388   3.5848   27.699   5.1015   31.035   5.0383   51.698   4.9340   54.852   4.5926 -3.154095 6.740696 
1 1 1   15   12   36 o   24.055   5.7768   5.8048   3.5005   8.9299   4.9667   2.7201   4.9344   28.072   8.2850   20.038   8.0526 8.034143 11.55354 
1 1 1   15   12   37 o   34.384   5.4054   13.380   3.6306   11.636   5.1746   15.071   5.0953   31.912   8.0925   36.856   7.1682 -4.944622 10.81075 
1 1 1   15   12   38 o   24.343   6.0152   6.3038   3.6178   5.8134   5.1415   6.7847   5.0916   23.729   8.5067   24.956   8.5069 -1.227190 12.03042 
1 1 1   15   12   39 o   29.595   5.7840   9.9341   3.7825   14.655   5.3933   5.3644   5.3062   35.926   7.7277   23.263   8.6082 12.66308 11.56796 
1 1 1   15   12   40 o   30.757   6.0104   10.923   3.8221   10.595   5.4075   11.251   5.4031   30.291   8.5520   31.224   8.4476 -0.9327850 12.02074 
1 1 1   15   12   41 o   54.986   3.6623   31.458   4.0033   36.277   5.8024   27.080   5.5306   59.112   4.9079   50.860   5.4370 8.251484 7.324567 
1 1 1   15   12   42 o   16.609   5.3635  -3.0552   4.0378  -0.5714   5.8058  -5.3819   5.6193   18.246   8.0681   14.973   7.0692 3.272607 10.72697 
1 1 1   15   12   43 o   38.762   5.5717   17.084   4.1753   18.171   5.9826   16.052   5.8298   40.081   7.7394   37.442   8.0174 2.638741 11.14344 
1 1 1   15   12   44 o   24.232   6.3876   5.7752   4.2150   3.9306   6.0009   7.5715   5.9218   22.278   8.9103   26.187   9.1548 -3.909513 12.77518 
1 1 1   15   12   45 o   28.284   6.4650   8.9941   4.3637   5.3367   6.0720   12.901   6.2754   23.683   9.0958   32.884   9.1898 -9.200489 12.93004 
1 1 1   15   12   46 o   21.136   6.3057   2.2134   4.5671   2.4282   6.3307   1.9802   6.5950   21.174   8.8749   21.098   8.9602 0.7652664E-01 12.61146 
1 1 1   15   12   47 o   38.969   6.0716   18.033   4.7562   23.356   6.5670   12.161   6.8977   46.238   7.1012   31.700   9.8504 14.53799 12.14324 
1 1 1   15   12   48 o   61.628   4.8940   41.897   6.0028   46.911   8.5861   37.103   8.3956   65.536   6.5507   57.719   7.2728 7.816448 9.788014 
1 1 1   15   12   49 o   42.852   8.9744   26.988   8.2380   25.173   11.369   28.996   11.954   41.343   12.606   44.362   12.777 -3.019402 17.94890 
1 1 1   15   12   50 o   33.520   10.008   16.053   11.535   14.854   16.582   17.176   16.055   32.928   14.103   34.111   14.205 -1.182789 20.01670 
1 1 1   15   12   51 o   31.810   9.6534   13.085   10.926   16.469   16.669   10.537   14.467   33.428   14.222   30.192   13.057 3.236025 19.30679 
1 1 1   15   12   52 o   36.163   10.350   22.223   11.461   28.127   17.844   18.077   14.954   38.599   15.391   33.728   13.843 4.870815 20.70037 
1 1 1   15   12   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   13    0 o   17.166   7.3360   1.2480   4.7101   8.0626   7.5897  -3.0202   6.0066   22.451   12.186   11.882   8.1711 0.000000 0.000000 
1 1 1   15   13    1 o   41.196   4.2037   17.683   3.4615   18.479   4.9850   16.943   4.8103   42.096   5.9210   40.296   5.9688 1.800488 8.407395 
1 1 1   15   13    2 o   73.908   2.3940   55.680   3.5169   58.937   4.8116   51.944   5.1534   76.308   3.1527   71.507   3.6035 4.801674 4.787957 
1 1 1   15   13    3 o   27.638   5.7843   7.4544   3.5744   13.211   5.7234   3.7737   4.5766   34.253   8.4060   21.023   7.9480 13.22952 11.56858 
1 1 1   15   13    4 o   45.068   3.9545   21.363   3.5127   24.334   4.8426   18.063   5.1032   48.590   4.9831   41.545   6.1418 7.045200 7.909023 
1 1 1   15   13    5 o   53.530   3.1525   29.343   3.3736   30.587   4.8372   28.164   4.7073   54.644   4.4261   52.417   4.4903 2.227936 6.304984 
1 1 1   15   13    6 o   35.840   5.0553   14.138   3.5392   9.5640   4.9795   18.807   5.0313   29.239   8.1910   42.442   5.9273 -13.20266 10.11063 
1 1 1   15   13    7 o   31.398   5.2362   10.956   3.3029   7.5364   4.6228   14.523   4.7207   26.206   8.0482   36.590   6.7005 -10.38421 10.47236 
1 1 1   15   13    8 o   83.721   2.2556   70.994   3.7756   71.456   5.4158   70.557   5.2665   83.974   3.2247   83.468   3.1548 0.5061722 4.511230 
1 1 1   15   13    9 o   41.100   4.2215   17.643   3.4496   20.287   4.9913   15.225   4.7731   44.137   5.6544   38.063   6.2700 6.074059 8.443057 
1 1 1   15   13   10 o   47.302   3.6419   23.150   3.4452   22.769   4.8559   23.536   4.8887   46.903   5.1766   47.702   5.1242 -0.7996559 7.283834 
1 1 1   15   13   11 o   26.284   5.5926   7.4131   3.4784   3.0056   5.0603   11.361   4.7894   20.642   8.2069   31.927   7.5998 -11.28477 11.18520 
1 1 1   15   13   12 o   44.813   3.8387   20.860   3.4398   20.303   4.8426   21.427   4.8869   44.194   5.4788   45.432   5.3783 -1.237621 7.677410 
1 1 1   15   13   13 f   32.002   5.5306   11.395   3.5124   12.845   5.1499   10.134   4.8028   33.929   7.7551   30.075   7.8873 3.853905 11.06123 
1 1 1   15   13   14 f   48.316   3.7600   24.224   3.6300   23.612   5.2005   24.805   5.0693   47.676   5.4540   48.957   5.1774 -1.280720 7.520061 
1 1 1   15   13   15 o   26.227   5.7409   7.3481   3.4469   10.242   4.9376   4.5971   4.8141   30.213   8.0313   22.241   8.2054 7.971884 11.48175 
1 1 1   15   13   16 o   61.121   3.0800   38.485   3.7388   33.750   5.3302   43.072   5.2457   57.296   4.6514   64.946   4.0385 -7.649502 6.159987 
1 1 1   15   13   17 o   51.398   3.3899   27.199   3.4836   28.134   4.9911   26.311   4.8644   52.265   4.7748   50.532   4.8133 1.733494 6.779833 
1 1 1   15   13   18 o   62.155   3.0139   39.507   3.7192   46.236   5.3954   33.416   5.1337   67.275   4.0100   57.036   4.5004 10.23812 6.027734 
1 1 1   15   13   19 o   32.367   5.2571   11.407   3.5184   16.646   5.1344   6.7676   4.8310   39.667   6.4719   25.067   8.2863 14.59985 10.51421 
1 1 1   15   13   20 o   19.367   5.7297   1.4962   3.7023   0.9217   4.9798   2.2062   5.5359   18.377   7.7946   20.356   8.4003 -1.979191 11.45948 
1 1 1   15   13   21 o   28.342   6.1950   9.1332   3.8869   10.017   5.2242   8.0379   5.8173   29.658   8.4162   27.027   9.0929 2.630383 12.39009 
1 1 1   15   13   22 o   21.435   5.7522   4.0244   3.4141   3.1740   4.8865   4.8355   4.7721   20.499   8.0915   22.371   8.1780 -1.872295 11.50443 
1 1 1   15   13   23 o   28.471   5.8393   9.2321   3.5967   7.0024   5.2525   11.201   4.9352   25.474   8.6403   31.469   7.8571 -5.995090 11.67852 
1 1 1   15   13   24 o   34.491   5.3016   13.279   3.5546   12.308   4.9943   14.277   5.0603   33.104   7.6847   35.878   7.3056 -2.774567 10.60312 
1 1 1   15   13   25 o   22.148   5.8990   4.4205   3.5684   3.7703   5.2445   4.9811   4.8694   21.605   8.4200   22.691   8.2642 -1.085461 11.79804 
1 1 1   15   13   26 o   23.451   5.9378   5.4881   3.5390   5.0357   5.1340   5.8976   4.8851   22.997   8.4750   23.904   8.3190 -0.9070110 11.87561 
1 1 1   15   13   27 o   49.168   3.8961   25.483   3.7726   20.925   5.4028   29.820   5.2703   44.620   6.0542   53.716   4.9058 -9.095684 7.792266 
1 1 1   15   13   28 o   48.402   3.8228   24.417   3.6980   24.277   5.3204   24.548   5.1437   48.228   5.5158   48.576   5.2944 -0.3482399 7.645612 
1 1 1   15   13   29 o   20.228   5.6335   2.0212   3.5881   6.0642   5.2421  -1.5428   4.9217   24.251   8.5999   16.206   7.2793 8.044252 11.26704 
1 1 1   15   13   30 o   23.085   5.8889   5.0700   3.5753   7.3750   5.1174   2.8720   4.9971   25.888   8.5284   20.282   8.1231 5.606037 11.77788 
1 1 1   15   13   31 o   32.879   5.6086   12.289   3.6542   13.540   5.1807   11.050   5.1551   34.667   7.6760   31.091   8.1796 3.575336 11.21723 
1 1 1   15   13   32 o   29.762   5.8855   10.178   3.6409   9.8822   5.1553   10.473   5.1426   29.331   8.3725   30.194   8.2740 -0.8624859 11.77103 
1 1 1   15   13   33 o   46.843   4.0100   23.110   3.7503   25.040   5.3985   21.310   5.2137   48.790   5.5324   44.897   5.8063 3.892563 8.020017 
1 1 1   15   13   34 o   24.398   6.0512   6.3251   3.6610   6.8927   5.2456   5.7861   5.1117   25.139   8.6327   23.658   8.4820 1.481167 12.10238 
1 1 1   15   13   35 o   47.805   3.9294   23.918   3.7319   27.820   5.4279   20.421   5.1394   51.610   5.2585   43.999   5.8404 7.610798 7.858881 
1 1 1   15   13   36 o   66.012   2.8637   44.685   3.7777   47.216   5.4017   42.262   5.2851   67.869   3.9795   64.154   4.1191 3.715080 5.727379 
1 1 1   15   13   37 o   35.995   5.2930   14.556   3.7881   20.713   5.4738   8.8962   5.2477   44.120   6.2032   27.869   8.5781 16.25126 10.58604 
1 1 1   15   13   38 o   27.520   6.1385   8.6740   3.8061   9.9254   5.3447   7.3864   5.4214   29.242   8.5832   25.798   8.7781 3.443472 12.27702 
1 1 1   15   13   39 o   46.923   4.4074   23.512   4.1197   26.156   5.8927   20.984   5.7619   49.644   5.9349   44.203   6.5176 5.441372 8.814879 
1 1 1   15   13   40 o   19.785   5.8781   0.7465   4.1685   4.7859   5.9145  -3.2403   5.8759   23.028   8.9485   16.542   7.6246 6.486071 11.75625 
1 1 1   15   13   41 o   28.744   6.6316   9.6925   4.3758   9.7513   6.1603   9.6326   6.2166   28.818   9.3571   28.671   9.3998 0.1469669 13.26314 
1 1 1   15   13   42 o   27.462   6.4134   8.0178   4.5275   13.535   6.3726   2.3944   6.4336   33.652   9.2054   21.271   8.9324 12.38168 12.82682 
1 1 1   15   13   43 o   25.458   6.3133   5.1243   4.6676  -2.2912   6.4701   13.171   6.7400   17.949   8.1706   32.967   9.6265 -15.01724 12.62651 
1 1 1   15   13   44 o   28.712   8.0810   8.1046   6.8398   3.9880   8.5904   15.234   11.305   24.031   10.217   33.393   12.523 -9.361963 16.16193 
1 1 1   15   13   45 o   25.934   8.0035   4.9829   7.8361   7.3988   11.579   2.9414   10.644   27.416   11.765   24.453   10.854 2.962820 16.00696 
1 1 1   15   13   46 o   25.434   7.8002   3.3464   7.6924  -3.5413   11.152   9.5982   10.625   22.063   10.297   28.805   11.720 -6.741905 15.60043 
1 1 1   15   13   47 o   42.082   8.7195   24.779   8.0161   33.384   12.045   17.937   10.740   48.796   12.330   35.368   12.332 13.42820 17.43893 
1 1 1   15   13   48 f   25.682   8.5794  -3.7212   11.664   6.7998   17.263 -12.5585   15.822   28.887   13.213   22.477   10.948 6.410233 17.15890 
1 1 1   15   13   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   14    0 o   35.495   7.7217   17.412   4.8334   13.992   7.9548   19.414   6.0855   29.995   12.965   40.996   8.3906 0.000000 0.000000 
1 1 1   15   14    1 o   48.823   3.5351   24.678   3.4499   25.865   4.9447   23.552   4.8157   49.985   4.9462   47.662   5.0519 2.322926 7.070165 
1 1 1   15   14    2 o   45.062   3.8301   21.136   3.4259   17.893   4.7368   24.694   4.9609   41.332   5.7302   48.792   5.0837 -7.459984 7.660211 
1 1 1   15   14    3 o   37.820   4.7132   15.393   3.4687   17.743   5.0329   13.267   4.7873   41.019   6.1348   34.622   7.1569 6.397152 9.426422 
1 1 1   15   14    4 o   32.901   5.3282   12.068   3.4513   9.7035   4.7624   14.684   5.0086   29.314   7.9310   36.488   7.1173 -7.174143 10.65632 
1 1 1   15   14    5 o   65.352   2.7266   43.602   3.5623   44.982   5.1259   42.312   4.9542   66.349   3.8628   64.355   3.8491 1.994514 5.453203 
1 1 1   15   14    6 o   39.267   4.5705   16.592   3.5031   17.440   4.8900   15.699   5.0209   40.695   6.0080   37.839   6.8894 2.856281 9.141093 
1 1 1   15   14    7 o   63.641   2.7681   41.426   3.5216   43.022   4.9917   39.844   4.9690   64.886   3.8465   62.396   3.9818 2.490124 5.536232 
1 1 1   15   14    8 o   51.857   3.4518   27.856   3.5723   25.634   5.0203   30.135   5.0844   49.699   5.0507   54.015   4.7065 -4.315948 6.903686 
1 1 1   15   14    9 o   43.624   3.9580   19.973   3.4363   17.808   4.8630   22.133   4.8565   41.145   5.9096   46.104   5.2669 -4.959297 7.916042 
1 1 1   15   14   10 o   76.733   2.4582   59.950   3.7701   59.605   5.4193   60.272   5.2484   76.494   3.5423   76.973   3.4092 -0.4790268 4.916395 
1 1 1   15   14   11 o   43.253   4.2564   20.225   3.4872   15.264   4.9488   25.118   4.9146   37.291   6.8949   49.216   4.9929 -11.92508 8.512814 
1 1 1   15   14   12 o   34.227   5.3362   13.124   3.5591   11.996   5.0331   14.252   5.0337   32.606   7.8092   35.848   7.2744 -3.241364 10.67240 
1 1 1   15   14   13 o   38.358   4.6611   15.796   3.4971   17.085   5.0714   14.628   4.8287   40.188   6.3096   36.527   6.8624 3.661556 9.322228 
1 1 1   15   14   14 o   32.641   5.4155   11.964   3.4786   12.670   4.8964   11.244   4.9430   33.703   7.4621   31.579   7.8502 2.123444 10.83092 
1 1 1   15   14   15 o   41.778   4.2776   18.462   3.5491   16.681   5.1378   20.087   4.9083   39.692   6.4721   43.865   5.5948 -4.173218 8.555127 
1 1 1   15   14   16 o   23.013   5.8479   5.1769   3.4554   4.1120   4.8797   6.2479   4.8936   21.645   8.2000   24.381   8.3398 -2.735994 11.69582 
1 1 1   15   14   17 o   61.086   3.0236   38.190   3.6899   39.661   5.3755   36.878   5.0742   62.180   4.3225   59.991   4.2291 2.189171 6.047286 
1 1 1   15   14   18 o   40.999   4.3298   17.684   3.5470   17.786   5.1325   17.591   4.9076   41.070   6.2485   40.928   5.9954 0.1418610 8.659593 
1 1 1   15   14   19 o   74.734   2.5602   56.858   3.8250   58.121   5.5118   55.684   5.3124   75.524   3.6491   73.945   3.5921 1.578835 5.120446 
1 1 1   15   14   20 o   29.116   5.8708   9.6663   3.6055   8.4065   5.2698   10.775   4.9438   27.380   8.6304   30.851   7.9613 -3.470337 11.74166 
1 1 1   15   14   21 o   32.879   5.5078   12.230   3.5757   11.001   5.0813   13.436   5.0327   31.099   8.0929   34.660   7.4732 -3.560936 11.01560 
1 1 1   15   14   22 o   58.361   3.2357   35.192   3.7686   34.281   5.4668   36.016   5.2021   57.572   4.7478   59.151   4.3973 -1.578945 6.471360 
1 1 1   15   14   23 o   24.472   5.8927   6.2322   3.5741   3.7679   5.1001   8.6102   5.0101   21.356   8.3073   27.588   8.3597 -6.232035 11.78546 
1 1 1   15   14   24 o   44.727   4.2488   21.209   3.7835   20.162   5.5230   22.135   5.1936   43.547   6.3414   45.908   5.6565 -2.361401 8.497645 
1 1 1   15   14   25 o   51.053   3.6850   27.218   3.7623   26.742   5.3038   27.699   5.3377   50.591   5.2418   51.514   5.1808 -0.9230499 7.370053 
1 1 1   15   14   26 o   47.336   4.0741   23.545   3.8424   26.582   5.6403   20.915   5.2488   50.234   5.6140   44.439   5.9056 5.794720 8.148165 
1 1 1   15   14   27 o   31.969   5.6768   11.828   3.6890   8.8983   5.2599   14.665   5.1751   27.833   8.5925   36.106   7.4211 -8.273575 11.35356 
1 1 1   15   14   28 o   60.773   3.2570   38.043   3.9490   40.973   5.8370   35.570   5.3625   62.906   4.6395   58.641   4.5724 4.265114 6.513958 
1 1 1   15   14   29 f   59.461   3.3430   36.596   3.9745   37.762   5.6725   35.471   5.5706   60.406   4.6954   58.517   4.7598 1.888416 6.685946 
1 1 1   15   14   30 o   51.540   3.9578   28.327   4.0042   24.426   5.9610   31.535   5.4054   47.970   6.2133   55.110   4.9041 -7.140629 7.915531 
1 1 1   15   14   31 o   47.773   4.0797   24.053   3.8948   25.346   5.6291   22.865   5.3944   49.015   5.7423   46.531   5.7966 2.483364 8.159338 
1 1 1   15   14   32 o   44.117   4.4335   20.801   3.8978   20.661   5.7419   20.920   5.3082   43.853   6.5468   44.381   5.9803 -0.5281754 8.867046 
1 1 1   15   14   33 o   39.247   5.1203   17.492   3.8415   23.333   5.4159   11.577   5.4497   46.963   5.7661   31.531   8.4631 15.43217 10.24068 
1 1 1   15   14   34 o   37.693   5.2726   15.949   3.8810   20.546   5.5672   11.602   5.4131   43.808   6.3541   31.578   8.4159 12.23030 10.54523 
1 1 1   15   14   35 o   51.158   3.8981   27.598   3.9878   27.212   5.5820   28.000   5.6991   50.802   5.4939   51.514   5.5316 -0.7116013 7.796197 
1 1 1   15   14   36 o   28.144   6.2532   9.2243   3.9166   9.5691   5.6296   8.9009   5.4526   28.589   8.9021   27.698   8.7843 0.8910713 12.50643 
1 1 1   15   14   37 o   22.772   6.1397   4.2418   4.0676   7.8645   5.9000   0.9600   5.6155   26.463   9.1488   19.080   8.1905 7.383266 12.27948 
1 1 1   15   14   38 o   52.984   3.9259   29.723   4.1532   31.602   5.8722   27.843   5.8747   54.758   5.3620   51.210   5.7359 3.548325 7.851823 
1 1 1   15   14   39 o   51.741   5.7761   31.020   5.6738   31.646   7.3439   30.092   8.9366   53.570   6.8544   49.912   9.2990 3.658203 11.55222 
1 1 1   15   14   40 o   30.660   7.9859   12.340   6.5128   15.225   9.4383   9.7183   8.9983   33.117   11.560   28.204   11.021 4.913523 15.97176 
1 1 1   15   14   41 o   39.714   7.9937   21.383   6.6451   22.023   9.7062   20.820   9.1167   40.085   11.503   39.342   11.103 0.7429695 15.98746 
1 1 1   15   14   42 f   22.531   7.0610  -3.2671   6.7947   9.1978   10.285 -12.9218   9.0513   28.430   11.543   16.631   8.1357 11.79934 14.12196 
1 1 1   15   14   43 o   24.486   7.5269   3.8138   6.8889   6.5143   10.180   1.5321   9.3570   26.239   11.137   22.732   10.128 3.507324 15.05377 
1 1 1   15   14   44 o   23.653   7.5299   1.7311   7.5306  -0.3001   11.311   3.3481   10.092   23.170   10.638   24.136   10.660 -0.9664078 15.05985 
1 1 1   15   14   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   15    0 o   29.427   8.7783   12.073   4.8159   16.715   8.9720   10.194   5.7080   32.827   13.722   26.027   10.952 0.000000 0.000000 
1 1 1   15   15    1 o   48.908   3.5300   24.811   3.4526   25.008   4.9234   24.619   4.8429   49.091   5.0145   48.724   4.9698 0.3672791 7.060046 
1 1 1   15   15    2 o   53.610   3.2632   29.702   3.4931   28.188   4.9831   31.165   4.8979   52.207   4.7725   55.014   4.4516 -2.806450 6.526339 
1 1 1   15   15    3 o   67.957   2.6434   47.144   3.5906   47.386   5.1732   46.920   4.9875   68.103   3.7981   67.812   3.6775 0.2910385 5.286716 
1 1 1   15   15    4 o   54.656   3.2392   30.819   3.5184   35.457   5.0636   26.490   4.8924   58.729   4.3110   50.584   4.8359 8.144131 6.478460 
1 1 1   15   15    5 o   43.110   4.0087   19.456   3.4534   20.419   5.0023   18.579   4.7735   44.128   5.6679   42.093   5.6703 2.035011 8.017340 
1 1 1   15   15    6 o   19.451   5.6026   2.2444   3.4323   2.5920   4.8966   1.9086   4.8124   19.859   8.0047   19.044   7.8408 0.8158092 11.20512 
1 1 1   15   15    7 o   23.253   5.8042   5.4203   3.4055   6.9877   4.9065   3.9633   4.7306   25.287   8.3508   21.219   8.0634 4.068121 11.60837 
1 1 1   15   15    8 o   58.154   3.0540   34.835   3.5297   39.785   5.0480   30.101   4.9373   62.298   4.0515   54.009   4.5708 8.289295 6.107917 
1 1 1   15   15    9 o   28.386   5.7182   9.1189   3.4248   10.487   4.8808   7.7920   4.8068   30.382   7.9433   26.390   8.2276 3.992090 11.43632 
1 1 1   15   15   10 o   47.313   3.6662   23.313   3.4690   23.683   4.9253   22.949   4.8866   47.692   5.1636   46.933   5.2060 0.7592926 7.332458 
1 1 1   15   15   11 o   60.043   2.9588   37.031   3.5437   40.642   5.0734   33.591   4.9519   62.959   4.0291   57.127   4.3341 5.832451 5.917652 
1 1 1   15   15   12 o   45.406   3.8970   21.581   3.5365   22.670   5.0954   20.568   4.9124   46.523   5.4762   44.288   5.5459 2.234890 7.793928 
1 1 1   15   15   13 o   55.921   3.2138   32.327   3.5923   31.714   5.1345   32.915   5.0277   55.364   4.6370   56.477   4.4510 -1.113033 6.427558 
1 1 1   15   15   14 o   49.387   3.6347   25.377   3.5740   28.859   5.1963   22.251   4.9236   52.675   4.9324   46.100   5.3401 6.574795 7.269441 
1 1 1   15   15   15 o   53.503   3.3514   29.656   3.5713   33.455   5.1637   26.173   4.9447   56.861   4.5406   50.144   4.9305 6.717789 6.702775 
1 1 1   15   15   16 o   53.414   3.4092   29.590   3.6004   35.845   5.2498   24.035   4.9472   58.880   4.4580   47.948   5.1590 10.93185 6.818311 
1 1 1   15   15   17 o   74.506   2.5547   56.447   3.7443   71.478   5.5235   43.667   5.0932   83.772   3.2968   65.239   3.9035 18.53284 5.109399 
1 1 1   15   15   18 o   37.492   4.9350   15.436   3.5756   20.387   5.2214   11.064   4.9066   43.873   5.9506   31.112   7.8745 12.76151 9.870023 
1 1 1   15   15   19 o   56.041   3.2912   32.741   3.6599   29.414   5.3141   35.742   5.0480   53.168   4.9974   58.914   4.2842 -5.746002 6.582458 
1 1 1   15   15   20 f   39.593   4.6164   16.887   3.5738   18.350   5.1772   15.555   4.9393   41.580   6.2255   37.606   6.8182 3.974270 9.232832 
1 1 1   15   15   21 o   44.824   4.1277   21.395   3.6551   18.771   5.3497   23.693   5.0055   42.000   6.3687   47.648   5.2527 -5.647388 8.255331 
1 1 1   15   15   22 o   26.438   6.0579   7.8340   3.6678   7.1992   5.2546   8.4372   5.1221   25.610   8.6419   27.266   8.4916 -1.656439 12.11571 
1 1 1   15   15   23 o   43.056   4.4015   19.744   3.7883   19.767   5.4439   19.723   5.2749   43.037   6.3247   43.074   6.1231 -0.3700638E-01 8.803082 
1 1 1   15   15   24 o   36.072   5.2816   14.668   3.7625   19.444   5.3782   10.090   5.2655   42.652   6.3048   29.492   8.4754 13.15965 10.56328 
1 1 1   15   15   25 o   38.684   5.0993   16.704   3.7958   16.897   5.5248   16.531   5.2239   38.811   7.3836   38.557   7.0351 0.2541885 10.19859 
1 1 1   15   15   26 o   23.174   5.9457   5.1499   3.6641   7.7477   5.2976   2.7674   5.0733   26.237   8.6772   20.112   8.1308 6.124407 11.89137 
1 1 1   15   15   27 o   40.809   4.5915   17.849   3.7436   18.777   5.4460   17.018   5.1544   41.803   6.5139   39.815   6.4729 1.987808 9.183101 
1 1 1   15   15   28 o   28.448   5.9518   9.3845   3.6610   7.8467   5.2250   10.867   5.1311   26.301   8.6175   30.596   8.2119 -4.294611 11.90366 
1 1 1   15   15   29 o   22.985   5.9721   5.3469   3.6025   5.3353   5.1886   5.3577   5.0058   23.033   8.5144   22.937   8.3767 0.9572601E-01 11.94423 
1 1 1   15   15   30 o   43.447   4.1910   20.161   3.5965   23.947   5.1401   16.531   5.0339   47.686   5.3895   39.208   6.4195 8.477795 8.381980 
1 1 1   15   15   31 o   58.200   3.2118   35.130   3.7371   35.656   5.3716   34.637   5.2027   58.603   4.5830   57.797   4.5008 0.8056030 6.423519 
1 1 1   15   15   32 o   37.245   6.1055   16.591   4.5168   20.401   6.2908   12.536   6.4894   42.325   7.7175   32.164   9.4631 10.16066 12.21105 
1 1 1   15   15   33 o   34.461   6.7922   14.575   5.2988   22.423   7.6713   7.4154   7.3276   42.913   9.2039   26.010   9.9912 16.90354 13.58442 
1 1 1   15   15   34 o   66.821   4.1999   48.529   5.6078   51.346   8.0279   45.845   7.8367   68.809   5.8335   64.833   6.0437 3.975632 8.399786 
1 1 1   15   15   35 o   44.096   6.2712   23.643   5.3335   22.197   7.6598   25.004   7.4309   42.364   9.2940   45.829   8.4221 -3.465111 12.54234 
1 1 1   15   15   36 o   48.434   5.8848   27.280   5.5753   29.477   8.2440   25.428   7.5686   50.561   8.1524   46.307   8.4888 4.254696 11.76953 
1 1 1   15   15   37 o   19.337   6.2378  -1.7330   5.3650  -0.5357   7.6369  -2.8998   7.5386   20.042   9.0313   18.633   8.6067 1.408989 12.47555 
1 1 1   15   15   38 o   22.228   6.8433   2.5420   5.7090   1.6202   8.1476   3.4311   8.0020   21.699   9.5812   22.758   9.7735 -1.059151 13.68654 
1 1 1   15   15   39 o   30.573   8.4790   12.420   7.8224   7.3136   11.157   17.356   10.970   26.961   11.558   34.185   12.409 -7.223591 16.95802 
1 1 1   15   15   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   16    0 o   47.607   6.4485   25.818   4.7970   26.856   9.2140   25.432   5.6184   46.463   11.465   48.751   5.9064 0.000000 0.000000 
1 1 1   15   16    1 o   37.474   4.5209   15.215   3.2860   13.151   4.6429   17.287   4.6513   34.428   6.9864   40.519   5.7396 -6.091553 9.041734 
1 1 1   15   16    2 o   48.243   3.5052   24.191   3.3790   22.856   4.7413   25.569   4.8168   46.853   5.0598   49.634   4.8523 -2.781628 7.010477 
1 1 1   15   16    3 o   53.683   3.1021   29.738   3.3188   32.892   4.7340   26.689   4.6541   56.557   4.1851   50.808   4.5801 5.749069 6.204218 
1 1 1   15   16    4 o   51.307   3.3001   27.367   3.3513   22.781   4.7022   32.101   4.7775   46.780   5.0258   55.834   4.2784 -9.053795 6.600246 
1 1 1   15   16    5 o   61.975   2.7416   39.397   3.3942   37.809   4.8460   40.926   4.7555   60.703   3.9915   63.246   3.7595 -2.543060 5.483266 
1 1 1   15   16    6 o   28.225   5.5254   9.0419   3.2917   11.270   4.6619   6.8266   4.6486   31.573   7.4867   24.877   8.1284 6.696259 11.05081 
1 1 1   15   16    7 o   19.791   5.4718   2.7742   3.2304   4.8813   4.6390   0.7906   4.5010   22.194   8.0680   17.388   7.3940 4.806158 10.94366 
1 1 1   15   16    8 f   47.971   3.4787   23.960   3.3362   24.566   4.7014   23.346   4.7350   48.613   4.8355   47.328   5.0024 1.285080 6.957455 
1 1 1   15   16    9 o   23.226   5.7213   5.6698   3.2711   6.2558   4.6897   5.1147   4.5649   24.038   8.1642   22.414   8.0175 1.624336 11.44267 
1 1 1   15   16   10 o   16.379   5.1172  -0.6250   3.2963  -0.4031   4.6706  -0.8453   4.6527   16.579   7.2934   16.180   7.1799 0.3989906 10.23447 
1 1 1   15   16   11 o   28.551   5.4622   9.2305   3.3161   12.574   4.7527   6.0588   4.6291   33.386   7.3177   23.715   8.1113 9.671251 10.92437 
1 1 1   15   16   12 o   19.278   5.5092   2.4589   3.2863   2.0627   4.5951   2.8738   4.7020   18.771   7.6839   19.786   7.8970 -1.015173 11.01835 
1 1 1   15   16   13 o   39.330   4.4452   16.927   3.3408   20.454   4.7047   13.340   4.7447   44.146   5.3285   34.514   7.1166 9.632145 8.890376 
1 1 1   15   16   14 o   32.502   5.0883   12.002   3.3534   16.440   4.7012   7.4053   4.7848   39.342   5.9749   25.663   8.2380 13.67885 10.17658 
1 1 1   15   16   15 o   34.221   5.1861   13.295   3.4497   15.283   4.8221   11.210   4.9372   37.195   6.7291   31.248   7.8932 5.947628 10.37220 
1 1 1   15   16   16 o   43.322   4.0113   19.895   3.4436   23.043   4.9021   16.828   4.8386   46.893   5.2270   39.751   6.0861 7.141609 8.022604 
1 1 1   15   16   17 o   36.592   5.3639   15.263   3.8610   19.058   5.3948   11.278   5.5282   42.147   6.4001   31.038   8.6095 11.10872 10.72774 
1 1 1   15   16   18 f   39.310   5.0510   16.863   3.8712   19.258   5.8842   15.035   5.1402   42.060   6.9950   36.559   7.2884 5.501411 10.10198 
1 1 1   15   16   19 o   30.503   5.8326   10.776   3.6462   12.054   5.3362   9.6559   4.9939   32.169   8.2538   28.836   8.2432 3.332655 11.66513 
1 1 1   15   16   20 o   22.152   5.9646   4.5920   3.6655   4.6854   5.2633   4.5040   5.1079   22.322   8.4986   21.982   8.3713 0.3398037 11.92922 
1 1 1   15   16   21 f   15.404   5.0319  -3.4302   3.6652  -1.2355   5.2564  -5.5071   5.1132   16.836   7.5433   13.972   6.6616 2.863535 10.06374 
1 1 1   15   16   22 o   18.870   5.6204   1.3009   3.6720  -0.4220   5.3017   2.8893   5.0907   17.530   7.7360   20.209   8.1553 -2.679758 11.24075 
1 1 1   15   16   23 o   29.711   6.3492   10.433   4.1319   12.069   5.8073   8.7569   5.8800   31.912   8.8135   27.510   9.1418 4.401983 12.69841 
1 1 1   15   16   24 o   34.441   5.9537   14.037   4.1800   9.6148   5.8251   18.731   6.0018   28.435   9.0857   40.447   7.6965 -12.01272 11.90743 
1 1 1   15   16   25 o   27.752   6.1569   7.5333   4.6453   16.875   6.7133  -1.0484   6.4344   37.100   9.1036   18.404   8.2919 18.69569 12.31380 
1 1 1   15   16   26 o   39.599   5.9046   18.879   4.6189   23.019   6.4750   14.589   6.5906   45.201   7.1625   33.996   9.3890 11.20466 11.80910 
1 1 1   15   16   27 f   35.051   6.5341   15.391   4.6441   15.555   6.4303   15.214   6.7142   35.394   9.0484   34.708   9.4288 0.6853371 13.06816 
1 1 1   15   16   28 o   25.478   6.6691   7.2679   4.5542   9.0271   6.5047   5.5765   6.3783   27.339   9.5913   23.616   9.2689 3.722960 13.33811 
1 1 1   15   16   29 o   48.435   4.8311   26.061   4.6590   28.215   6.5284   23.826   6.6509   50.749   6.4321   46.122   7.2102 4.627254 9.662224 
1 1 1   15   16   30 o   16.488   5.4848  -4.6689   4.6450  -3.7896   6.6524  -5.5054   6.4886   17.025   7.9482   15.951   7.5604 1.073204 10.96968 
1 1 1   15   16   31 o   33.236   6.3836   13.757   4.7104   7.3543   6.5745   20.510   6.7521   25.292   9.5367   41.179   8.4885 -15.88697 12.76727 
1 1 1   15   16   32 o   19.017   6.0587  -0.7349   4.8927  -2.5371   6.9487   1.0373   6.8904   17.956   8.2822   20.078   8.8452 -2.121683 12.11749 
1 1 1   15   16   33 o   16.794   5.8119 -12.7334   6.4978 -16.1085   9.0018  -9.0619   9.3889   15.546   7.7049   18.043   8.7033 -2.497453 11.62376 
1 1 1   15   16   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   17    0 o   12.642   6.2125  -4.4188   5.2453  -9.9561   8.9218  -1.4938   6.4843   12.163   8.7222   13.120   8.8489 0.000000 0.000000 
1 1 1   15   17    1 o   24.661   5.7475   5.3914   3.9243   12.063   5.5404  -1.3256   5.5592   32.081   8.4982   17.242   7.7405 14.83902 11.49499 
1 1 1   15   17    2 o   32.922   5.7431   12.577   3.7681   11.420   5.3293   13.734   5.3284   31.272   8.3579   34.573   7.8789 -3.300873 11.48615 
1 1 1   15   17    3 o   29.745   6.2474   10.413   3.9887   10.031   5.6382   10.796   5.6437   29.221   8.8710   30.269   8.7992 -1.048336 12.49486 
1 1 1   15   17    4 o   21.083   5.9341   3.4868   3.7666   4.1712   5.3349   2.8067   5.3186   21.801   8.4931   20.365   8.2899 1.435728 11.86829 
1 1 1   15   17    5 o   47.437   4.2867   24.043   4.0669   24.221   5.7836   23.869   5.7198   47.605   6.0746   47.270   6.0501 0.3346062 8.573498 
1 1 1   15   17    6 o   56.646   3.4703   33.550   3.9302   33.452   5.6250   33.644   5.4936   56.531   4.9752   56.761   4.8392 -0.2302246 6.940518 
1 1 1   15   17    7 o   37.097   5.6639   15.913   4.0810   15.741   5.7976   16.082   5.7457   36.848   8.0871   37.345   7.9319 -0.4971123 11.32771 
1 1 1   15   17    8 o   23.050   6.2455   5.1258   4.0531   6.0151   5.4295   4.0065   6.0914   23.879   8.7237   22.221   8.9399 1.657963 12.49103 
1 1 1   15   17    9 o   24.355   6.5569   5.7515   4.5244   3.2240   6.2705   8.4961   6.5344   21.615   8.9313   27.095   9.6023 -5.480690 13.11386 
1 1 1   15   17   10 o   26.892   6.6001   8.4654   4.3340   8.3120   5.8799   8.6479   6.4132   26.657   9.1412   27.127   9.5229 -0.4696960 13.20027 
1 1 1   15   17   11 o   45.352   4.9912   22.787   4.5179   21.130   6.1727   24.699   6.6304   43.567   7.0842   47.138   7.0331 -3.570606 9.982488 
1 1 1   15   17   12 o   45.343   5.1981   22.927   4.5434   18.358   6.0219   28.965   6.9223   39.570   7.8886   51.116   6.7712 -11.54573 10.39613 
1 1 1   15   17   13 f   79.115   3.1197   65.664   4.9283   67.525   6.8478   63.665   7.0983   80.402   4.2585   77.827   4.5603 2.574585 6.239450 
1 1 1   15   17   14 o   46.885   5.2840   25.582   4.7015   27.562   6.2022   22.908   7.2085   50.167   6.1815   43.603   8.5715 6.564205 10.56799 
1 1 1   15   17   15 o   30.553   6.6689   11.848   4.6237   14.550   6.3328   8.7623   6.7666   34.160   9.1022   26.946   9.7491 7.214575 13.33774 
1 1 1   15   17   16 o   51.677   4.5931   29.342   4.6863   28.988   6.1547   29.832   7.2290   51.686   5.9539   51.668   6.9956 0.1784897E-01 9.186288 
1 1 1   15   17   17 o   45.848   5.5619   24.956   4.8008   28.693   6.3785   20.073   7.2914   51.303   6.2165   40.392   9.2245 10.91084 11.12373 
1 1 1   15   17   18 o   43.340   5.5888   21.928   4.6683   23.475   6.2551   19.983   7.0140   46.068   6.7889   40.612   8.8797 5.455616 11.17759 
1 1 1   15   17   19 o   58.914   4.2304   37.488   4.9752   35.649   6.7868   39.624   7.3148   57.411   5.9107   60.416   6.0538 -3.004066 8.460734 
1 1 1   15   17   20 o   36.142   6.3857   16.743   4.7972   21.480   6.4737   10.972   7.1444   42.849   7.8463   29.435   10.077 13.41414 12.77133 
1 1 1   15   17   21 o   42.368   5.8502   21.656   4.8104   26.480   6.7003   16.524   6.9104   48.632   6.8887   36.103   9.4575 12.52898 11.70038 
1 1 1   15   17   22 o   19.797   6.1491   0.7378   4.7887   2.8980   6.4338  -1.9454   7.1704   21.024   8.8855   18.570   8.5026 2.454660 12.29825 
1 1 1   15   17   23 o   30.538   7.0760   12.157   4.9715   11.971   6.7336   12.381   7.3710   30.423   9.7733   30.654   10.235 -0.2305393 14.15206 
1 1 1   15   17   24 o   38.880   7.8218   21.728   6.8046   27.219   8.9618   14.253   10.457   45.993   10.021   31.767   12.013 14.22596 15.64363 
1 1 1   15   17   25 o   19.674   6.5745  -5.7699   6.9118  -1.9552   8.8550 -11.7177   11.057   20.403   9.3865   18.946   9.2081 1.456974 13.14900 
1 1 1   15   18    0 o   26.311   14.471   13.566   10.817   13.566   10.817   13.566   10.817   26.311   14.471   26.311   14.471 0.000000 0.000000 
1 1 1   15   18    1 o   32.385   7.9292   13.820   6.9055   5.5112   9.7626   22.141   9.7692   25.216   10.811   39.555   11.602 -14.33880 15.85843 
1 1 1   15   18    2 o   40.273   8.3141   23.279   7.8389   12.619   10.990   34.319   11.184   30.428   12.096   50.117   11.410 -19.68921 16.62810 
1 1 1   15   18    3 o   27.157   7.9033   8.3000   6.9404   9.8827   9.8827   6.7597   9.7492   28.285   11.384   26.028   10.966 2.257198 15.80663 
1 1 1   15   18    4 o   47.439   8.3716   31.613   7.9269   32.898   11.257   30.349   11.164   48.630   11.699   46.247   11.977 2.382805 16.74312 
1 1 1   15   18    5 o   62.194   5.9832   45.929   7.4197   42.213   10.450   49.707   10.537   59.229   8.8215   65.158   8.0854 -5.928940 11.96635 
1 1 1   15   18    6 o   44.169   7.5671   26.279   7.9805   45.076   11.538   9.0352   11.050   60.333   9.5615   28.006   11.731 32.32756 15.13417 
1 1 1   15   18    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   18    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   18    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   18   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   15   18   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0    0 f   17.348   7.7865   1.5960   5.5663   1.9572   7.0667   1.0056   9.0352   16.783   10.503   17.912   11.498 0.000000 0.000000 
1 1 1   16    0    1 o   14.975   6.6133   1.6273   3.9547   2.8336   4.9570  -0.4850   6.5593   15.601   9.2775   14.348   9.4271 0.000000 0.000000 
1 1 1   16    0    2 o   12.249   5.8959  -2.4298   4.0762  -2.0709   5.1344  -3.0415   6.7039   11.529   7.8090   12.969   8.8355 0.000000 0.000000 
1 1 1   16    0    3 o   60.524   3.8713   39.330   4.3541   44.353   5.5948   31.615   6.9334   66.098   4.2687   54.950   6.4594 0.000000 0.000000 
1 1 1   16    0    4 o  152.154   2.2702  232.663   6.8736  238.119   9.3756  226.323   10.107  154.111   3.0445  150.196   3.3683 0.000000 0.000000 
1 1 1   16    0    5 o   49.914   4.7799   27.116   4.2488   29.501   5.4200   23.312   6.8432   53.476   5.1560   46.352   8.0503 0.000000 0.000000 
1 1 1   16    0    6 o   41.094   5.5700   17.909   3.9924   15.569   4.9823   22.108   6.6737   37.297   7.5319   44.890   8.2080 0.000000 0.000000 
1 1 1   16    0    7 o   20.948   7.5526   6.2130   3.7788   5.2348   4.6562   8.1003   6.4677   18.731   9.7153   23.166   11.566 0.000000 0.000000 
1 1 1   16    0    8 o   37.626   6.3668   16.529   4.0351   16.729   5.1155   16.201   6.5649   38.996   7.2762   36.256   10.450 0.000000 0.000000 
1 1 1   16    0    9 o  110.816   2.3464  122.922   5.1084  120.984   6.6367  125.739   8.0022  109.787   3.0276  111.846   3.5854 0.000000 0.000000 
1 1 1   16    0   10 o   86.198   2.6930   74.848   4.5183   74.616   5.8039   75.205   7.1988   86.102   3.3817   86.294   4.1921 0.000000 0.000000 
1 1 1   16    0   11 o   62.356   3.5189   40.608   4.1346   42.915   5.2320   36.772   6.7472   65.047   4.0542   59.665   5.7528 0.000000 0.000000 
1 1 1   16    0   12 o  139.752   2.2002  195.118   6.0722  190.870   7.9638  201.018   9.3847  137.969   2.8889  141.535   3.3194 0.000000 0.000000 
1 1 1   16    0   13 o   69.809   3.2088   49.781   4.2817   50.558   5.4142   48.485   6.9957   70.704   3.8529   68.915   5.1323 0.000000 0.000000 
1 1 1   16    0   14 o  110.417   2.2385  120.487   4.8197  113.933   6.1157  131.229   7.8299  106.548   2.8745  114.286   3.4324 0.000000 0.000000 
1 1 1   16    0   15 o  103.264   2.2615  105.774   4.5609  100.920   5.8166  113.523   7.3491  100.259   2.9062  106.268   3.4659 0.000000 0.000000 
1 1 1   16    0   16 o   47.715   4.5440   23.671   4.0368   23.090   5.0592   24.688   6.6971   46.987   5.5119   48.444   7.2257 0.000000 0.000000 
1 1 1   16    0   17 o   36.689   6.2916   19.623   3.9539   26.551   4.9780   7.7813   6.5079   50.692   4.9988   22.685   11.548 0.000000 0.000000 
1 1 1   16    0   18 f   14.630   6.5797   0.9938   3.9090   0.4224   4.8768   2.0208   6.5378   13.034   8.3949   16.227   10.134 0.000000 0.000000 
1 1 1   16    0   19 o   22.554   6.5936   7.3681   3.9413   11.804   4.9372  -0.4246   6.5441   30.762   9.2262   14.347   9.4222 0.000000 0.000000 
1 1 1   16    0   20 o   46.272   4.6885   23.147   3.8457   24.125   4.8282   21.451   6.3604   48.206   5.1097   44.339   7.8626 0.000000 0.000000 
1 1 1   16    0   21 o   19.743   7.4529   5.4733   3.8087   4.5793   4.7219   7.1380   6.4435   17.709   9.6119   21.778   11.393 0.000000 0.000000 
1 1 1   16    0   22 o   63.169   3.5215   43.324   4.0391   48.931   5.0647   33.528   6.6950   69.570   3.6614   56.769   6.0166 0.000000 0.000000 
1 1 1   16    0   23 o   41.633   6.3654   25.769   4.0183   34.373   4.9747   9.6140   6.8164   58.037   4.3339   25.230   11.970 0.000000 0.000000 
1 1 1   16    0   24 o   19.936   6.5652   5.5027   3.8223   9.6055   4.7414  -2.1124   6.4596   26.717   9.6899   13.156   8.8607 0.000000 0.000000 
1 1 1   16    0   25 o   40.156   5.7593   17.900   3.8251   17.871   4.6641   17.959   6.6848   41.560   5.7201   38.752   9.9979 0.000000 0.000000 
1 1 1   16    0   26 o   47.822   4.3146   22.903   3.8315   20.323   4.6553   28.319   6.7456   43.955   5.4318   51.690   6.7052 0.000000 0.000000 
1 1 1   16    0   27 o   44.746   5.5935   23.083   4.0275   24.950   4.9379   19.371   6.9610   49.005   5.1388   40.486   9.9368 0.000000 0.000000 
1 1 1   16    0   28 o   79.048   3.0011   66.348   4.3881   73.378   5.4963   53.990   7.2873   85.368   3.2293   72.728   5.0594 0.000000 0.000000 
1 1 1   16    0   29 o   28.937   7.3912   10.462   3.7822   8.3981   4.6272   14.618   6.5653   24.394   9.7966   33.479   11.070 0.000000 0.000000 
1 1 1   16    0   30 f   72.817   3.0969   54.029   4.2157   54.379   5.1751   53.338   7.2681   73.368   3.5445   72.266   5.0793 0.000000 0.000000 
1 1 1   16    0   31 o   42.853   5.8866   21.154   4.0882   22.182   4.9951   19.068   7.1151   45.919   5.5754   39.786   10.369 0.000000 0.000000 
1 1 1   16    0   32 o   63.467   3.3548   40.298   4.0319   38.171   4.9703   44.391   6.8948   61.220   4.0967   65.714   5.3138 0.000000 0.000000 
1 1 1   16    0   33 o   24.640   6.5792   9.1294   4.0456   13.647   5.0351   0.9015   6.7955   33.823   8.6231   15.456   9.9391 0.000000 0.000000 
1 1 1   16    0   34 o   21.969   7.7978   7.1956   4.0346   6.6252   5.0247   8.2306   6.7689   20.846   10.229   23.092   11.772 0.000000 0.000000 
1 1 1   16    0   35 f   72.963   3.0347   54.523   4.2279   55.702   5.3371   52.537   6.9278   74.212   3.6141   71.714   4.8759 0.000000 0.000000 
1 1 1   16    0   36 o   44.144   6.3337   25.579   4.2570   32.968   5.4374   13.879   6.8425   56.566   4.8756   31.722   11.691 0.000000 0.000000 
1 1 1   16    0   37 o   48.869   5.5074   28.856   4.1579   34.603   5.2223   18.905   6.8718   58.071   4.5514   39.667   10.030 0.000000 0.000000 
1 1 1   16    0   38 o   21.226   6.7729   6.1846   4.1999   11.390   5.3143  -2.4753   6.8546   29.164   10.116   13.289   9.0090 0.000000 0.000000 
1 1 1   16    0   39 o   18.823   7.5244   5.1171   4.1950   5.0366   5.3419   5.2466   6.7757   18.380   10.145   19.266   11.116 0.000000 0.000000 
1 1 1   16    0   40 o   23.857   6.3268   7.8500   4.2791   14.638   5.4227  -3.3525   6.9662   34.798   9.0342   12.916   8.8598 0.000000 0.000000 
1 1 1   16    0   41 o   10.785   5.4262  -6.6341   4.3924  -7.4551   5.6060  -5.3286   7.0690   9.4722   6.8197   12.098   8.4418 0.000000 0.000000 
1 1 1   16    0   42 o   16.677   7.1558   3.2305   4.3347   4.2477   5.4668   1.5081   7.1138   17.332   9.9900   16.021   10.248 0.000000 0.000000 
1 1 1   16    0   43 o   63.214   3.7893   41.250   4.6304   40.523   5.9674   42.351   7.3407   62.721   4.8131   63.707   5.8539 0.000000 0.000000 
1 1 1   16    0   44 o   88.267   2.9200   80.308   4.9951   84.921   6.4922   73.616   7.8198   91.621   3.5546   84.914   4.6336 0.000000 0.000000 
1 1 1   16    0   45 o   27.673   8.0863   10.684   4.6112   7.1630   5.9528   15.966   7.2912   21.261   10.994   34.085   11.861 0.000000 0.000000 
1 1 1   16    0   46 o   44.568   5.9577   22.402   4.5940   22.804   5.8461   21.754   7.4280   46.559   6.3963   42.577   10.053 0.000000 0.000000 
1 1 1   16    0   47 o   25.004   8.1359   9.9431   4.5916   11.359   5.9339   7.8298   7.2487   27.944   11.067   22.063   11.928 0.000000 0.000000 
1 1 1   16    0   48 o   15.173   6.7777   1.1358   4.5482   4.1539   5.8061  -3.6576   7.3170   17.319   10.156   13.027   8.9777 0.000000 0.000000 
1 1 1   16    0   49 o   20.342   7.7553   6.5742   4.3573   7.3542   5.5304   5.2974   7.0755   21.506   10.702   19.177   11.227 0.000000 0.000000 
1 1 1   16    0   50 f   78.030   3.1616   62.166   4.8187   61.308   6.2558   63.418   7.5564   77.526   4.0582   78.534   4.8491 0.000000 0.000000 
1 1 1   16    0   51 o   17.232   7.3365   3.7590   4.3266   3.3411   5.4105   4.5002   7.2056   16.084   9.6346   18.380   11.067 0.000000 0.000000 
1 1 1   16    0   52 o   78.665   3.1685   63.739   4.7704   64.899   6.0331   61.803   7.7921   79.893   3.7940   77.438   5.0758 0.000000 0.000000 
1 1 1   16    0   53 f   36.782   7.3891   15.901   4.5716   12.414   5.5968   22.892   7.9246   30.251   10.328   43.313   10.570 0.000000 0.000000 
1 1 1   16    0   54 o  135.956   2.4088  188.383   6.4139  195.777   8.3918  177.995   9.9463  139.352   3.0142  132.561   3.7583 0.000000 0.000000 
1 1 1   16    0   55 o   65.550   3.7711   45.058   4.6446   45.862   5.7955   43.615   7.7654   66.814   4.3754   64.286   6.1434 0.000000 0.000000 
1 1 1   16    0   56 o   53.630   4.7950   31.135   4.6941   31.806   5.8421   29.913   7.8850   54.976   5.4091   52.284   7.9189 0.000000 0.000000 
1 1 1   16    0   57 o   39.711   7.0865   20.101   4.5806   21.459   5.5769   17.286   8.0304   44.836   6.4202   34.587   12.636 0.000000 0.000000 
1 1 1   16    0   58 f   29.406   7.3457   10.508   4.8871   3.0380   6.2386   22.374   7.8628   16.326   10.052   42.486   10.714 0.000000 0.000000 
1 1 1   16    0   59 o   37.652   7.4615   24.186   6.4123   32.946   7.6858   4.1272   11.631   54.907   7.1948   20.397   13.074 0.000000 0.000000 
1 1 1   16    0   60 o   44.090   8.3247   28.681   6.8664   38.886   9.0202   14.617   10.589   59.429   7.8021   28.750   14.708 0.000000 0.000000 
1 1 1   16    0   61 o   30.579   14.337   15.888   9.7528   15.888   9.7528   15.888   9.7528   30.579   14.337   30.579   14.337 0.000000 0.000000 
1 1 1   16    0   62 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0   63 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0   64 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0   65 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0   66 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    0   67 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    1    0 o   96.356   2.5588   94.434   4.8067   98.798   6.2671   88.200   7.4909   99.170   3.1669   93.541   4.0201 0.000000 0.000000 
1 1 1   16    1    1 o   39.709   3.7199   15.945   2.9411   14.192   4.1530   17.710   4.1656   37.495   5.5381   41.924   4.9680 -4.429081 7.439869 
1 1 1   16    1    2 o   49.384   3.1077   24.644   3.0492   25.678   4.1368   23.414   4.5120   50.543   4.0923   48.225   4.6780 2.318119 6.215413 
1 1 1   16    1    3 o  106.277   1.6133  113.049   3.4278  116.159   4.9324  110.144   4.7671  107.689   2.2901  104.865   2.2730 2.824051 3.226620 
1 1 1   16    1    4 o  103.420   1.8196  106.053   3.7007  113.164   5.8674  101.355   4.7690  106.252   2.7611  100.587   2.3706 5.665131 3.639124 
1 1 1   16    1    5 o  177.049   1.6431  313.999   5.8181  314.738   8.2178  313.255   8.2382  177.259   2.3180  176.839   2.3293 0.4195404 3.286166 
1 1 1   16    1    6 o   79.618   2.1869   64.759   3.4013   70.419   4.4842   57.091   5.2193   83.821   2.6749   75.415   3.4604 8.405396 4.373711 
1 1 1   16    1    7 o  112.743   1.6953  127.724   3.8111  135.219   5.3004  119.702   5.4837  116.187   2.2810  109.298   2.5086 6.888649 3.390554 
1 1 1   16    1    8 o  117.660   1.5919  138.630   3.7446  133.212   5.2529  144.229   5.3395  115.321   2.2775  119.999   2.2248 -4.678535 3.183852 
1 1 1   16    1    9 o   62.085   2.4408   38.661   2.9801   29.804   4.0849   48.739   4.3572   54.468   3.7499   69.702   3.1256 -15.23418 4.881698 
1 1 1   16    1   10 o   68.201   2.1728   46.482   2.9579   42.983   4.0496   50.484   4.3309   65.458   3.0932   70.943   3.0524 -5.484795 4.345694 
1 1 1   16    1   11 o  107.823   1.6108  116.447   3.4732  114.192   4.8877  118.748   4.9364  106.768   2.2890  108.878   2.2669 -2.110764 3.221536 
1 1 1   16    1   12 f   74.124   2.0540   55.051   3.0423   58.371   4.3670   51.922   4.2407   76.296   2.8619   71.952   2.9469 4.344055 4.107909 
1 1 1   16    1   13 o   56.604   2.6150   32.264   2.9481   35.763   4.1802   28.801   4.1584   59.678   3.5023   53.529   3.8843 6.149254 5.230070 
1 1 1   16    1   14 o   89.598   1.7455   80.339   3.1250   85.384   4.5039   75.656   4.3395   92.309   2.4396   86.887   2.4972 5.421684 3.491076 
1 1 1   16    1   15 o   75.049   1.9832   56.524   2.9740   59.077   4.1929   53.939   4.2189   76.762   2.7311   73.337   2.8764 3.424530 3.966419 
1 1 1   16    1   16 o   62.686   2.3196   39.428   2.9075   38.422   4.0656   40.482   4.1597   61.867   3.2857   63.504   3.2752 -1.637165 4.639256 
1 1 1   16    1   17 o  100.382   1.6295  100.896   3.2703  104.589   4.6871   97.393   4.5652  102.172   2.2937   98.592   2.3152 3.579224 3.259024 
1 1 1   16    1   18 o   60.335   2.5530   36.994   3.0449   31.755   4.4174   41.737   4.2029   56.192   3.9306   64.478   3.2592 -8.286064 5.106075 
1 1 1   16    1   19 o   94.173   1.7222   88.853   3.2431   90.445   4.6428   87.336   4.5320   94.996   2.4437   93.350   2.4274 1.645370 3.444396 
1 1 1   16    1   20 o   64.623   2.5087   43.250   3.1436   33.823   4.6855   50.967   4.2393   57.976   4.0409   71.270   2.9741 -13.29443 5.017420 
1 1 1   16    1   21 o   92.519   1.7111   85.780   3.1659   87.647   4.5082   83.963   4.4468   93.513   2.4105   91.525   2.4293 1.988182 3.422267 
1 1 1   16    1   22 o   61.660   2.3631   38.242   2.9066   41.596   4.1249   34.934   4.0963   64.360   3.2046   58.960   3.4738 5.400013 4.726163 
1 1 1   16    1   23 o  120.920   1.5653  146.528   3.7849  146.069   5.4007  146.972   5.3058  120.730   2.2367  121.108   2.1905 -0.3778381 3.130682 
1 1 1   16    1   24 o   83.788   1.8435   70.236   3.0833   64.441   4.2534   76.654   4.4761   80.150   2.6534   87.425   2.5600 -7.275063 3.687014 
1 1 1   16    1   25 o   61.978   2.3230   38.554   2.8695   34.307   3.9791   43.156   4.1421   58.415   3.4059   65.541   3.1599 -7.126480 4.645973 
1 1 1   16    1   26 o   56.343   2.5950   32.047   2.9048   27.619   4.0804   36.597   4.1361   52.361   3.8964   60.324   3.4283 -7.963192 5.189909 
1 1 1   16    1   27 o   75.172   2.0109   56.690   3.0213   57.964   4.3691   55.522   4.1825   75.978   2.8752   74.367   2.8121 1.611519 4.021750 
1 1 1   16    1   28 o   95.245   1.6955   90.951   3.2291   89.688   4.5118   92.276   4.6234   94.569   2.3855   95.921   2.4100 -1.351952 3.390939 
1 1 1   16    1   29 o   93.832   1.7170   88.236   3.2208   85.814   4.4762   90.837   4.6380   92.499   2.4196   95.165   2.4368 -2.666702 3.434025 
1 1 1   16    1   30 o   48.609   2.9104   23.811   2.8276   24.730   4.0870   22.968   3.9162   49.506   4.1278   47.713   4.1040 1.793167 5.820753 
1 1 1   16    1   31 o   63.882   2.2614   41.085   2.8868   42.279   4.0407   39.840   4.1257   64.840   3.1159   62.924   3.2783 1.916218 4.522871 
1 1 1   16    1   32 o   28.523   4.8544   8.7794   2.7633   10.553   3.8320   6.8575   3.9886   31.578   6.2906   25.468   7.3953 6.109798 9.708838 
1 1 1   16    1   33 o   21.242   5.0690   3.7524   2.7841   7.1310   4.0196   0.6370   3.8598   25.908   7.3922   16.576   6.9378 9.331511 10.13791 
1 1 1   16    1   34 o   55.296   2.5478   30.827   2.8170   29.902   3.9578   31.776   4.0105   54.452   3.6342   56.140   3.5719 -1.687981 5.095642 
1 1 1   16    1   35 o   50.961   2.7956   26.242   2.8493   26.014   4.0110   26.473   4.0482   50.739   3.9526   51.184   3.9545 -0.4449501 5.591199 
1 1 1   16    1   36 o   80.233   1.9212   64.707   3.0814   62.101   4.3276   67.388   4.3887   78.589   2.7533   81.878   2.6800 -3.288925 3.842310 
1 1 1   16    1   37 o   60.743   2.4456   37.186   2.9689   35.655   4.1066   38.862   4.2971   59.436   3.4547   62.050   3.4626 -2.614182 4.891229 
1 1 1   16    1   38 f   28.612   5.1238   8.8574   2.9391   9.4209   4.2063   8.3198   4.1083   29.496   7.1864   27.729   7.3054 1.767395 10.24757 
1 1 1   16    1   39 o   60.666   2.5317   37.312   3.0638   39.552   4.2792   34.957   4.3886   62.568   3.4196   58.764   3.7341 3.803978 5.063341 
1 1 1   16    1   40 o   57.710   2.7252   33.751   3.1426   35.791   4.4951   31.801   4.3951   59.429   3.7819   55.991   3.9249 3.438503 5.450454 
1 1 1   16    1   41 o   73.212   2.2183   54.138   3.2475   54.623   4.5616   53.640   4.6244   73.552   3.1010   72.872   3.1730 0.6806564 4.436613 
1 1 1   16    1   42 o   40.059   4.0981   16.970   3.1612   14.002   4.4945   19.876   4.4472   36.135   6.4514   43.984   5.0556 -7.849007 8.196292 
1 1 1   16    1   43 o   51.272   3.1383   26.956   3.1979   23.479   4.5117   30.467   4.5334   47.867   4.7127   54.677   4.1456 -6.809578 6.276594 
1 1 1   16    1   44 o   51.458   3.2333   27.128   3.3221   29.033   4.7178   25.254   4.6788   53.289   4.4266   49.627   4.7139 3.661575 6.466519 
1 1 1   16    1   45 o   40.216   4.1475   16.840   3.3196   14.789   4.6320   19.007   4.7598   37.616   6.1570   42.816   5.5585 -5.199848 8.294909 
1 1 1   16    1   46 o   49.206   3.5242   25.153   3.4284   20.928   4.8522   29.366   4.8448   44.918   5.4012   53.494   4.5284 -8.575569 7.048326 
1 1 1   16    1   47 o   59.451   2.8820   36.116   3.4255   36.126   4.7826   36.106   4.9086   59.476   4.0206   59.425   4.1301 0.5034637E-01 5.763922 
1 1 1   16    1   48 o   33.921   4.9828   12.607   3.3293   9.7496   4.7388   15.392   4.6784   29.524   7.8770   38.318   6.1046 -8.794199 9.965597 
1 1 1   16    1   49 o   43.790   3.8089   20.058   3.3091   22.522   4.6336   17.492   4.7273   46.679   4.9633   40.902   5.7789 5.777599 7.617701 
1 1 1   16    1   50 o   20.189   5.5083   3.2528   3.1740   4.2668   4.5043   2.2527   4.4733   21.417   7.9299   18.960   7.6474 2.456888 11.01658 
1 1 1   16    1   51 o   59.060   2.8180   35.820   3.3050   40.901   4.6970   30.837   4.6513   63.314   3.7093   54.807   4.2433 8.506790 5.636034 
1 1 1   16    1   52 o   25.213   5.4507   6.8722   3.1526   9.5564   4.3959   4.0299   4.5236   29.244   7.4844   21.182   7.9261 8.061773 10.90134 
1 1 1   16    1   53 o   22.046   5.4961   4.7774   3.0464   6.0045   4.3530   3.5995   4.2649   23.744   7.8657   20.348   7.6785 3.396280 10.99217 
1 1 1   16    1   54 o   33.226   4.8454   12.196   3.1134   12.986   4.3814   11.389   4.4251   34.448   6.5947   32.003   7.1007 2.444103 9.690703 
1 1 1   16    1   55 f   32.608   4.7834   11.592   3.0782   8.6431   4.2534   14.836   4.4605   27.717   7.4934   37.499   5.9475 -9.781868 9.566842 
1 1 1   16    1   56 o   20.908   5.3767   3.5782   3.1335   7.0123   4.5004   0.3466   4.3656   25.078   7.9833   16.738   7.2044 8.340242 10.75340 
1 1 1   16    1   57 o   66.381   2.6083   45.057   3.4623   45.467   4.8700   44.638   4.9233   66.701   3.6506   66.061   3.7263 0.6402435 5.216571 
1 1 1   16    1   58 o   19.511   5.5868   1.8925   3.5669   4.6354   4.8738  -1.2712   5.2343   22.131   8.2378   16.892   7.5489 5.239004 11.17352 
1 1 1   16    1   59 o   47.986   4.2354   24.665   3.9926   29.788   5.6589   19.588   5.6339   53.294   5.3092   42.678   6.6004 10.61532 8.470752 
1 1 1   16    1   60 o   24.802   6.1389   3.6270   4.7674   13.253   6.6607  -6.4853   6.8267   33.265   9.5234   16.339   7.7491 16.92655 12.27779 
1 1 1   16    1   61 o   35.189   8.5187   15.961   7.2499   18.020   10.425   14.032   10.089   37.011   12.172   33.366   11.921 3.645763 17.03743 
1 1 1   16    1   62 o   35.539   14.085   16.642   14.861   16.642   14.861  ?   ?    35.539   14.085  ?   ?       ?      ? 
1 1 1   16    1   63 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    1   64 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    1   65 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    1   66 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    1   67 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    2    0 o   22.967   7.6617   7.9761   4.1272   9.4984   5.3103   5.6536   6.5590   25.955   10.508   19.978   11.153 0.000000 0.000000 
1 1 1   16    2    1 o   30.734   4.8902   9.9652   2.9350   9.6798   4.1582   10.249   4.1432   30.286   6.9999   31.182   6.8306 -0.8964005 9.780344 
1 1 1   16    2    2 o   42.052   3.4753   17.814   2.9221   18.384   4.1718   17.266   4.0942   42.713   4.8836   41.390   4.9459 1.322895 6.950613 
1 1 1   16    2    3 o  104.982   1.6605  110.376   3.4856  106.837   4.8878  114.039   4.9720  103.269   2.3665  106.696   2.3300 -3.426918 3.321054 
1 1 1   16    2    4 o  134.600   1.5891  181.444   4.2775  183.510   6.0914  179.434   6.0080  135.355   2.2501  133.844   2.2444 1.510849 3.178119 
1 1 1   16    2    5 o  121.193   1.6100  146.940   3.9001  140.976   5.4071  153.407   5.6307  118.633   2.2789  123.754   2.2750 -5.120613 3.220095 
1 1 1   16    2    6 o   87.907   2.0188   77.911   3.5030   74.643   5.3438   80.374   4.6386   86.261   3.0975   89.554   2.5898 -3.292381 4.037507 
1 1 1   16    2    7 o   37.553   4.0889   14.524   2.9796   12.649   4.2249   16.379   4.2027   34.814   6.2989   40.291   5.2154 -5.476749 8.177822 
1 1 1   16    2    8 o   52.322   2.8385   27.405   2.9635   25.155   4.0508   29.996   4.3470   50.019   4.0492   54.625   3.9789 -4.606571 5.676965 
1 1 1   16    2    9 o  110.173   1.6393  121.595   3.6117  121.468   5.0663  121.728   5.1501  110.115   2.3004  110.230   2.3361 -0.1147232 3.278601 
1 1 1   16    2   10 f   80.083   2.1138   65.228   3.3375   74.230   4.5894   55.123   4.8623   86.054   2.6666   74.111   3.2804 11.94300 4.227520 
1 1 1   16    2   11 o  131.102   1.5744  172.088   4.1273  176.855   5.9074  167.542   5.7688  132.875   2.2229  129.329   2.2303 3.546448 3.148886 
1 1 1   16    2   12 o   74.404   2.2373   55.693   3.2959   54.500   4.9999   56.610   4.3830   73.679   3.3931   75.130   2.9170 -1.451065 4.474555 
1 1 1   16    2   13 o   63.328   2.3715   40.279   2.9983   43.370   4.2680   37.268   4.2130   65.735   3.2464   60.921   3.4578 4.814220 4.742901 
1 1 1   16    2   14 o   41.565   3.5263   17.485   2.8854   13.691   3.9983   21.607   4.1683   36.811   5.4309   46.318   4.4996 -9.507381 7.052699 
1 1 1   16    2   15 o   37.932   4.0065   14.879   2.9301   12.390   4.1655   17.317   4.1224   34.434   6.2815   41.431   4.9751 -6.996723 8.013032 
1 1 1   16    2   16 o   52.964   2.7321   28.241   2.8879   26.097   4.0805   30.393   4.0876   50.937   4.0055   54.991   3.7166 -4.054691 5.464117 
1 1 1   16    2   17 o   98.441   1.7049   96.919   3.3518  104.484   4.8520   90.014   4.6358  102.111   2.3759   94.771   2.4458 7.340080 3.409799 
1 1 1   16    2   18 o  103.321   1.6513  106.974   3.4122  108.229   4.8295  105.723   4.8218  103.927   2.3235  102.715   2.3472 1.212639 3.302695 
1 1 1   16    2   19 o   45.805   3.2093   21.164   2.9245   18.422   4.0807   24.060   4.1932   42.733   4.7747   48.877   4.2895 -6.144371 6.418540 
1 1 1   16    2   20 o   59.399   2.5081   35.463   2.9791   34.992   4.2298   35.927   4.1966   59.004   3.5843   59.793   3.5092 -0.7897224 5.016164 
1 1 1   16    2   21 o   46.048   3.2304   21.634   2.9276   25.826   4.1194   17.356   4.1615   50.648   4.0667   41.447   5.0203 9.200760 6.460732 
1 1 1   16    2   22 o   32.808   4.4502   11.240   2.8471   13.109   3.9991   9.3194   4.0542   35.970   5.5589   29.646   6.9510 6.324869 8.900398 
1 1 1   16    2   23 o   53.202   2.7213   28.509   2.8848   25.404   4.0360   31.753   4.1250   50.223   4.0181   56.182   3.6711 -5.959316 5.442589 
1 1 1   16    2   24 o  106.088   1.6593  112.834   3.5205  113.333   4.9825  112.337   4.9750  106.323   2.3431  105.854   2.3500 0.4691238 3.318501 
1 1 1   16    2   25 o   71.438   2.1285   51.205   3.0396   49.239   4.2243   53.316   4.3769   70.017   3.0167   72.859   3.0037 -2.842178 4.257031 
1 1 1   16    2   26 o   78.898   1.9603   62.442   3.0916   61.158   4.2886   63.831   4.4609   78.057   2.7471   79.739   2.7972 -1.682037 3.920518 
1 1 1   16    2   27 o   67.607   2.2696   45.945   3.0686   46.578   4.3404   45.312   4.3389   68.075   3.1880   67.139   3.2313 0.9359131 4.539171 
1 1 1   16    2   28 o   48.511   3.0102   23.775   2.9168   24.941   4.1035   22.584   4.1469   49.728   4.1260   47.294   4.3842 2.434479 6.020352 
1 1 1   16    2   29 o   81.470   1.9329   66.543   3.1472   63.346   4.3650   70.004   4.5420   79.434   2.7476   83.507   2.7195 -4.073616 3.865865 
1 1 1   16    2   30 o   46.518   3.1372   21.850   2.9138   20.122   4.0464   23.710   4.1992   44.599   4.5363   48.437   4.3348 -3.837181 6.274432 
1 1 1   16    2   31 o   65.413   2.2429   43.089   2.9317   44.626   4.1169   41.508   4.1760   66.608   3.0904   64.218   3.2514 2.389496 4.485738 
1 1 1   16    2   32 o   26.881   5.0426   7.6812   2.8163   5.4799   3.9503   9.9565   4.0163   23.224   7.4882   30.538   6.7557 -7.313358 10.08527 
1 1 1   16    2   33 o   53.747   2.7237   29.162   2.9277   29.490   4.1445   28.835   4.1364   54.051   3.8339   53.442   3.8699 0.6086121 5.447490 
1 1 1   16    2   34 o   45.116   3.2246   20.691   2.8920   23.458   4.1131   17.987   4.0672   48.144   4.2716   42.088   4.8318 6.056549 6.449225 
1 1 1   16    2   35 o   67.056   2.2298   45.320   2.9876   47.203   4.2027   43.395   4.2480   68.478   3.0686   65.634   3.2361 2.844231 4.459692 
1 1 1   16    2   36 o   62.922   2.4087   39.862   3.0243   36.249   4.1854   43.811   4.3751   59.930   3.4919   65.915   3.3187 -5.984440 4.817400 
1 1 1   16    2   37 o   23.187   5.1168   5.2203   2.8910   8.6445   4.0418   1.6333   4.1368   28.280   7.1404   18.093   7.3308 10.18709 10.23357 
1 1 1   16    2   38 o   50.777   2.9912   26.189   3.0220   22.828   4.2110   29.757   4.3394   47.377   4.4441   54.177   4.0048 -6.799469 5.982377 
1 1 1   16    2   39 o   43.430   3.4875   19.275   3.0285   18.669   4.2487   19.900   4.3180   42.729   4.9718   44.131   4.8922 -1.402401 6.975088 
1 1 1   16    2   40 o   20.181   5.3605   2.9073   3.0776   5.4811   4.3979   0.4374   4.3083   23.315   7.9061   17.048   7.2412 6.267126 10.72109 
1 1 1   16    2   41 o   25.397   5.4410   6.6724   3.1654   3.6385   4.4077   9.9037   4.5489   20.780   7.8143   30.014   7.5733 -9.233673 10.88200 
1 1 1   16    2   42 o   26.907   5.1944   7.6909   3.2167   12.625   4.5026   2.5479   4.5970   34.137   6.8362   19.678   7.8226 14.45872 10.38882 
1 1 1   16    2   43 o   29.474   5.4797   9.6728   3.3410   12.038   4.6459   7.1391   4.8080   33.156   7.2076   25.792   8.2558 7.363895 10.95941 
1 1 1   16    2   44 o   42.255   4.2258   18.928   3.4029   14.402   4.7376   23.752   4.8910   36.494   6.7446   48.017   5.0930 -11.52306 8.451554 
1 1 1   16    2   45 o   23.432   5.8161   5.3576   3.4255   3.7307   4.7632   7.1003   4.9298   21.166   8.0771   25.697   8.3706 -4.531219 11.63211 
1 1 1   16    2   46 o   71.477   2.5267   51.949   3.6116   51.087   5.1103   52.809   5.1048   70.874   3.6052   72.080   3.5410 -1.205566 5.053326 
1 1 1   16    2   47 o   20.900   5.6603   3.4511   3.3784   5.0523   4.7149   1.7615   4.8433   22.735   8.1466   19.065   7.8606 3.669889 11.32059 
1 1 1   16    2   48 o   29.412   5.5695   9.6802   3.3536   8.7223   4.7223   10.655   4.7633   27.953   8.0242   30.870   7.7259 -2.917076 11.13894 
1 1 1   16    2   49 f   33.709   4.9403   12.398   3.2829   9.7784   4.5842   15.156   4.7037   29.509   7.6903   37.910   6.2038 -8.400331 9.880696 
1 1 1   16    2   50 o   50.326   3.3052   26.189   3.3211   27.576   4.6622   24.760   4.7322   51.737   4.5056   48.915   4.8371 2.821846 6.610474 
1 1 1   16    2   51 o   34.968   4.7859   13.395   3.2276   13.285   4.5596   13.505   4.5693   34.811   6.7913   35.124   6.7452 -0.3127708 9.571816 
1 1 1   16    2   52 o   66.207   2.5403   44.668   3.3593   46.062   4.6829   43.190   4.8217   67.309   3.4786   65.106   3.7030 2.203552 5.080635 
1 1 1   16    2   53 f   21.394   5.4889   3.8737   3.2098   0.9805   4.4861   6.9085   4.5945   17.657   7.4390   25.130   8.0731 -7.472332 10.97789 
1 1 1   16    2   54 o   48.951   3.3099   24.929   3.2137   21.748   4.6026   27.956   4.4892   45.761   5.0289   52.142   4.3048 -6.380344 6.619761 
1 1 1   16    2   55 o   64.631   2.6010   42.796   3.3521   45.641   4.6843   39.811   4.7990   66.903   3.5008   62.359   3.8478 4.543999 5.202066 
1 1 1   16    2   56 o   26.419   5.7970   7.9053   3.3788   7.5941   4.7021   8.2376   4.8583   25.944   8.1473   26.893   8.2489 -0.9483089 11.59407 
1 1 1   16    2   57 o   23.119   5.8558   5.3184   3.4881   3.7996   4.9018   6.8765   4.9647   21.143   8.1608   25.094   8.4002 -3.950367 11.71161 
1 1 1   16    2   58 o   45.985   4.2127   22.376   3.8715   22.269   5.3691   22.491   5.5877   45.918   5.8464   46.052   6.0667 -0.1341286 8.425327 
1 1 1   16    2   59 o   24.650   6.3861   5.5029   4.4704   10.139   6.2316   0.5875   6.4165   29.410   9.3974   19.890   8.6496 9.519503 12.77214 
1 1 1   16    2   60 o   71.345   4.0577   53.828   5.7753   58.897   8.2770   49.018   8.0624   74.752   5.5362   67.937   5.9337 6.815475 8.115359 
1 1 1   16    2   61 o   64.328   5.0775   45.038   6.5056   51.020   9.5804   39.920   8.8622   68.405   7.0027   60.251   7.3544 8.153358 10.15502 
1 1 1   16    2   62 o   50.332   10.704   0.0000   0.0000  ?   ?    31.343   10.452  ?   ?    50.332   10.704      ?      ? 
1 1 1   16    2   63 o   41.785   14.734   28.881   15.368   28.881   15.368  ?   ?    41.785   14.734  ?   ?       ?      ? 
1 1 1   16    2   64 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    2   65 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    2   66 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    2   67 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    3    0 f   71.074   3.1289   50.487   4.3468   47.067   5.6076   55.635   6.8802   68.134   4.1470   74.015   4.6865 0.000000 0.000000 
1 1 1   16    3    1 o   50.335   2.9564   25.401   2.9519   30.172   4.3107   21.188   4.0507   54.788   3.9340   45.882   4.4142 8.906380 5.912830 
1 1 1   16    3    2 o   73.143   2.3665   53.994   3.3844   52.253   5.3381   55.164   4.3765   72.122   3.7007   74.165   2.9505 -2.043648 4.732972 
1 1 1   16    3    3 o   94.088   1.7735   88.551   3.3341   84.876   4.5964   92.633   4.8437   92.032   2.4972   96.144   2.5190 -4.112122 3.546977 
1 1 1   16    3    4 o   66.809   2.2769   44.791   3.0423   45.020   4.3015   44.560   4.3034   66.982   3.2110   66.637   3.2289 0.3443604 4.553723 
1 1 1   16    3    5 o   46.749   3.1706   21.884   2.9450   25.686   4.3267   18.601   4.0199   50.526   4.2817   42.972   4.6774 7.554611 6.341173 
1 1 1   16    3    6 o   37.905   4.2033   14.961   3.0207   19.461   4.3338   10.709   4.2127   43.934   4.9321   31.876   6.8078 12.05861 8.406645 
1 1 1   16    3    7 o   33.418   4.6031   11.668   3.0009   14.023   4.2226   9.2648   4.2657   37.244   5.6688   29.592   7.2539 7.652489 9.206206 
1 1 1   16    3    8 o   54.139   2.7380   29.460   2.9646   29.635   4.2061   29.286   4.1791   54.299   3.8731   53.979   3.8711 0.3201180 5.475957 
1 1 1   16    3    9 o   76.039   2.0257   58.041   3.0770   61.028   4.3379   55.016   4.3652   78.016   2.7801   74.062   2.9470 3.954727 4.051423 
1 1 1   16    3   10 o   61.307   2.4872   37.786   3.0460   39.632   4.2893   35.909   4.3264   62.826   3.4136   59.787   3.6182 3.038708 4.974353 
1 1 1   16    3   11 o   79.403   1.9804   63.170   3.1436   65.007   4.5305   61.464   4.3654   80.515   2.8135   78.292   2.7879 2.222961 3.960823 
1 1 1   16    3   12 o   66.899   2.2350   44.904   2.9899   43.794   4.1955   46.049   4.2619   66.058   3.1757   67.740   3.1458 -1.682106 4.469976 
1 1 1   16    3   13 o   46.548   3.2002   21.983   2.9534   24.987   4.1431   18.880   4.2111   49.831   4.1572   43.266   4.8665 6.564625 6.400405 
1 1 1   16    3   14 o   74.298   2.0682   55.352   3.0654   60.834   4.3979   50.172   4.2751   77.882   2.8234   70.713   3.0228 7.169144 4.136331 
1 1 1   16    3   15 o  106.316   1.6863  113.243   3.5851  111.049   5.0263  115.514   5.1150  105.268   2.3874  107.364   2.3821 -2.096169 3.372521 
1 1 1   16    3   16 o   65.562   2.3115   43.156   3.0298   44.780   4.3083   41.566   4.2618   66.786   3.2254   64.338   3.3120 2.448616 4.623091 
1 1 1   16    3   17 o   81.906   1.9143   67.219   3.1344   65.492   4.3503   69.084   4.5199   80.814   2.6915   82.998   2.7229 -2.183983 3.828681 
1 1 1   16    3   18 o   31.702   4.9712   10.920   3.1409   7.2588   4.7528   13.759   4.1851   26.546   8.1623   36.859   5.6772 -10.31311 9.942485 
1 1 1   16    3   19 f   22.927   5.4061   5.0949   2.9135   5.7053   4.1503   4.5019   4.0909   23.856   7.6738   21.998   7.6169 1.858315 10.81220 
1 1 1   16    3   20 o   37.902   3.9833   14.809   2.9206   17.334   4.1682   12.373   4.0935   41.413   5.0325   34.391   6.1757 7.021381 7.966524 
1 1 1   16    3   21 o   78.121   1.9588   61.197   3.0594   59.802   4.2585   62.685   4.3982   77.203   2.7580   79.040   2.7823 -1.836441 3.917569 
1 1 1   16    3   22 o   79.877   1.9484   63.905   3.1050   57.876   4.2985   70.483   4.4899   75.938   2.8303   83.817   2.6784 -7.879349 3.896727 
1 1 1   16    3   23 o   76.675   2.0740   59.030   3.1804   59.148   4.5197   58.915   4.4760   76.750   2.9445   76.601   2.9216 0.1487961 4.147990 
1 1 1   16    3   24 o   57.316   2.6029   33.251   2.9573   38.397   4.1887   28.137   4.1757   61.791   3.3894   52.842   3.9511 8.949055 5.205736 
1 1 1   16    3   25 o   54.519   2.7615   29.951   3.0096   29.985   4.1936   29.916   4.3218   54.557   3.8433   54.482   3.9663 0.7563782E-01 5.522905 
1 1 1   16    3   26 o   73.361   2.1165   54.036   3.1043   56.044   4.4381   52.112   4.3438   74.698   2.9707   72.024   3.0155 2.673393 4.232988 
1 1 1   16    3   27 o   81.721   1.9663   66.951   3.2110   70.921   4.6327   63.280   4.4547   84.053   2.7558   79.390   2.8056 4.662750 3.932674 
1 1 1   16    3   28 o   65.873   2.3403   43.702   3.0787   44.957   4.2794   42.355   4.4324   66.868   3.1999   64.879   3.4159 1.988815 4.680594 
1 1 1   16    3   29 o   39.611   4.0042   16.468   2.9948   21.103   4.2537   11.911   4.2172   45.652   4.6589   33.569   6.5138 12.08312 8.008445 
1 1 1   16    3   30 o   63.473   2.3873   40.656   3.0221   44.035   4.2663   37.253   4.2814   66.145   3.2250   60.801   3.5209 5.344013 4.774623 
1 1 1   16    3   31 o   47.364   3.1112   22.697   2.9462   22.122   4.1033   23.309   4.2328   46.747   4.3889   47.982   4.4109 -1.234791 6.222410 
1 1 1   16    3   32 o   27.625   5.0617   8.1236   2.9775   11.767   4.2119   4.4837   4.2097   33.311   6.5555   21.940   7.7141 11.37177 10.12333 
1 1 1   16    3   33 o   44.026   3.3433   19.649   2.9224   16.617   4.0401   22.976   4.2324   40.431   4.9963   47.622   4.4438 -7.191391 6.686554 
1 1 1   16    3   34 o   61.213   2.5193   37.895   3.0645   32.666   4.2950   43.317   4.3738   56.868   3.7763   65.558   3.3359 -8.690323 5.038670 
1 1 1   16    3   35 o   34.975   4.3964   12.786   3.0113   13.225   4.2349   12.338   4.2827   35.892   5.8995   34.058   6.5199 1.834507 8.792757 
1 1 1   16    3   36 o   17.419   5.0990   0.7022   2.9700  -1.0820   4.1272   2.6187   4.2773   15.372   6.7993   19.467   7.6005 -4.094728 10.19790 
1 1 1   16    3   37 o   29.083   4.8571   8.9265   3.0548   3.8523   4.2771   14.210   4.3645   21.019   7.7365   37.147   5.8746 -16.12794 9.714160 
1 1 1   16    3   38 o   39.542   3.9417   16.008   3.0860   13.125   4.2210   19.319   4.5231   35.664   5.9177   43.420   5.2086 -7.755878 7.883459 
1 1 1   16    3   39 o   49.392   3.2365   24.879   3.1959   25.848   4.5738   23.954   4.4675   50.339   4.5429   48.445   4.6109 1.894463 6.472936 
1 1 1   16    3   40 o   51.319   3.1378   26.791   3.2151   24.905   4.4137   28.923   4.6930   49.395   4.4678   53.244   4.4070 -3.849892 6.275572 
1 1 1   16    3   41 o   48.318   3.4139   23.942   3.2990   23.883   4.6839   24.001   4.6472   48.252   4.8535   48.384   4.8024 -0.1318321 6.827878 
1 1 1   16    3   42 o   67.889   2.5180   46.754   3.4144   46.885   4.7133   46.609   4.9529   68.015   3.4649   67.764   3.6546 0.2513123 5.036016 
1 1 1   16    3   43 o   58.269   2.9767   34.651   3.4689   34.474   4.9174   34.827   4.8943   58.116   4.2307   58.423   4.1886 -0.3079758 5.953455 
1 1 1   16    3   44 o   49.260   3.4587   24.916   3.4035   23.497   4.6880   26.497   4.9491   47.777   4.9061   50.744   4.8765 -2.966938 6.917408 
1 1 1   16    3   45 o  108.359   1.8990  118.412   4.1123  125.090   5.9055  112.125   5.7300  111.335   2.6521  105.383   2.7186 5.951416 3.797988 
1 1 1   16    3   46 o   56.917   3.0428   33.117   3.4602   31.318   4.7814   35.095   5.0140   55.290   4.3239   58.543   4.2823 -3.253036 6.085521 
1 1 1   16    3   47 o   65.319   2.6820   43.468   3.5036   43.660   4.9372   43.273   4.9726   65.472   3.7704   65.166   3.8153 0.3056793 5.364049 
1 1 1   16    3   48 o   40.043   4.2624   16.874   3.4072   17.573   4.7511   16.134   4.8887   40.970   5.7983   39.116   6.2491 1.854454 8.524718 
1 1 1   16    3   49 o   25.771   5.6257   7.3631   3.1956   8.0044   4.4811   6.6994   4.5585   26.747   7.8618   24.794   8.0490 1.952991 11.25140 
1 1 1   16    3   50 o   48.497   3.5006   24.387   3.3828   21.865   4.7483   26.986   4.8205   45.870   5.1759   51.124   4.7145 -5.253883 7.001204 
1 1 1   16    3   51 o   24.249   5.6598   6.2561   3.2323   7.5169   4.4898   4.8997   4.6569   26.066   7.9169   22.431   8.0905 3.635416 11.31958 
1 1 1   16    3   52 f   49.857   3.2963   25.643   3.2772   23.238   4.5988   28.125   4.6714   47.419   4.8491   52.295   4.4664 -4.876698 6.592647 
1 1 1   16    3   53 o   47.813   3.5501   23.763   3.3889   25.174   4.7741   22.329   4.8114   49.308   4.8411   46.319   5.1938 2.988861 7.100112 
1 1 1   16    3   54 o   18.162   5.3407   1.3073   3.2489   2.7582   4.5155  -0.2500   4.6780   19.531   7.7565   16.792   7.3436 2.739046 10.68140 
1 1 1   16    3   55 o   30.110   5.5055   10.356   3.3655   8.7331   4.7437   12.001   4.7754   27.653   8.0764   32.567   7.4842 -4.913675 11.01094 
1 1 1   16    3   56 o   25.079   5.9929   6.7981   3.5861   5.7171   4.9494   7.9928   5.2032   23.510   8.3544   26.649   8.5942 -3.138229 11.98570 
1 1 1   16    3   57 o   50.599   3.8429   26.956   3.8620   28.577   5.2780   25.088   5.6660   52.407   5.0356   48.792   5.8063 3.614685 7.685754 
1 1 1   16    3   58 o   31.827   6.7103   12.067   4.6197   13.596   6.4910   10.497   6.5762   33.793   9.3113   29.862   9.6650 3.931284 13.42055 
1 1 1   16    3   59 o   21.570   6.7714  -0.2019   5.8264  -1.0319   8.0218   0.7249   8.4766   20.782   9.3148   22.358   9.8307 -1.576807 13.54285 
1 1 1   16    3   60 f   38.616   7.7817   18.891   6.2920   18.995   8.6203   18.773   9.2051   38.910   10.734   38.322   11.269 0.5879288 15.56336 
1 1 1   16    3   61 o   28.679   7.8039   7.3681   6.8959   15.232   9.7452  -0.5183   9.7594   34.532   11.769   22.826   10.252 11.70647 15.60779 
1 1 1   16    3   62 o   26.897   8.0042   5.9678   7.3639   8.9170   10.735   3.3469   10.120   28.860   11.768   24.934   10.853 3.926611 16.00843 
1 1 1   16    3   63 o   33.026   8.8654   15.459   8.4016   9.7501   12.195   20.616   11.591   29.018   12.247   37.035   12.821 -8.016138 17.73081 
1 1 1   16    3   64 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    3   65 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    3   66 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    4    0 f  167.303   2.2872  280.671   7.6333  279.787   10.482  281.670   11.138  167.036   3.1401  167.569   3.3264 0.000000 0.000000 
1 1 1   16    4    1 o  141.524   2.2245  200.971   6.2960  199.664   8.8465  202.312   8.9622  141.060   3.1357  141.989   3.1560 -0.9292755 4.448932 
1 1 1   16    4    2 o  116.349   1.8176  135.816   4.1806  134.807   6.4061  136.564   5.5176  115.951   2.7624  116.746   2.3631 -0.7950439 3.635224 
1 1 1   16    4    3 o  109.021   1.6824  119.034   3.6672  121.452   5.2649  116.756   5.1109  110.094   2.3911  107.947   2.3673 2.147423 3.364755 
1 1 1   16    4    4 o  103.085   1.6817  106.034   3.4596   97.724   4.7284  115.608   5.0752   98.755   2.3940  107.415   2.3624 -8.659760 3.363352 
1 1 1   16    4    5 o   99.965   1.8951   99.824   3.7685  103.527   5.6729   96.899   5.0417  101.608   2.7916   98.323   2.5638 3.284988 3.790291 
1 1 1   16    4    6 o   61.676   2.5821   38.195   3.1630   44.504   4.5737   32.411   4.3790   66.571   3.4352   56.780   3.8561 9.790794 5.164293 
1 1 1   16    4    7 o   77.862   2.0574   60.624   3.1990   64.788   4.6754   56.958   4.3865   80.369   2.9087   75.356   2.9105 5.012726 4.114836 
1 1 1   16    4    8 o   87.645   2.2799   76.072   3.8446   80.840   6.4651   73.464   4.7821   89.700   3.6037   85.590   2.7936 4.110229 4.559726 
1 1 1   16    4    9 o  161.732   1.6103  262.047   5.2086  259.961   7.3235  264.182   7.4093  161.081   2.2732  162.382   2.2814 -1.301483 3.220651 
1 1 1   16    4   10 o  109.184   1.8266  115.615   3.8744  135.653   6.4649  104.385   4.8399  116.304   2.7793  102.063   2.3710 14.24136 3.653250 
1 1 1   16    4   11 o   91.033   1.8731   82.943   3.4059   77.330   4.7185   89.050   4.9214   87.819   2.6865   94.246   2.6109 -6.427101 3.746203 
1 1 1   16    4   12 o   63.206   2.3869   40.136   3.0162   41.090   4.2465   39.166   4.2848   63.968   3.3192   62.444   3.4310 1.524071 4.773760 
1 1 1   16    4   13 o   76.878   2.0636   59.466   3.1606   65.286   4.4594   53.592   4.4801   80.682   2.7636   73.075   3.0654 7.607048 4.127268 
1 1 1   16    4   14 o   90.372   1.8743   81.845   3.3857   85.908   4.8490   77.979   4.7295   92.563   2.6193   88.182   2.6817 4.380707 3.748593 
1 1 1   16    4   15 o   52.716   2.8900   27.871   3.0282   32.471   4.4224   23.811   4.1552   56.812   3.8921   48.620   4.2731 8.192059 5.780009 
1 1 1   16    4   16 o   73.174   2.1420   53.749   3.1295   53.817   4.3042   53.673   4.5583   73.231   2.9388   73.117   3.1172 0.1137314 4.284067 
1 1 1   16    4   17 o   81.201   1.9485   66.167   3.1634   67.455   4.4491   64.851   4.4987   82.004   2.7127   80.398   2.7978 1.606697 3.896961 
1 1 1   16    4   18 o  129.793   1.6221  168.829   4.2106  171.162   5.9901  166.549   5.9199  130.680   2.2919  128.906   2.2962 1.773499 3.244272 
1 1 1   16    4   19 o   90.524   2.2281   81.346   3.9826  101.875   5.9640   64.824   5.3503  100.735   2.9602   80.313   3.3309 20.42175 4.456231 
1 1 1   16    4   20 o  138.992   1.5838  193.321   4.3959  188.243   6.0222  199.112   6.4315  137.048   2.1971  140.936   2.2817 -3.888229 3.167571 
1 1 1   16    4   21 o  121.571   1.6253  146.233   3.9259  168.719   5.9559  128.958   5.2205  129.727   2.2956  113.415   2.3015 16.31223 3.250636 
1 1 1   16    4   22 o   78.496   2.0838   61.874   3.2706   63.745   4.6519   60.046   4.5992   79.672   2.9194   77.320   2.9742 2.352264 4.167557 
1 1 1   16    4   23 o   68.723   2.2549   47.403   3.0962   44.572   4.2981   50.456   4.4639   66.589   3.2274   70.857   3.1500 -4.267990 4.509772 
1 1 1   16    4   24 o  115.662   1.6261  134.117   3.7599  139.562   5.3522  128.811   5.2831  117.984   2.2682  113.340   2.3306 4.643608 3.252152 
1 1 1   16    4   25 o  151.671   1.7337  231.505   5.2337  239.857   7.1401  221.807   7.6940  154.664   2.3083  148.679   2.5875 5.984756 3.467415 
1 1 1   16    4   26 o  102.533   1.7332  105.138   3.5484  113.159   5.1799   98.046   4.8708  106.208   2.4386   98.859   2.4635 7.349327 3.466336 
1 1 1   16    4   27 o   93.679   1.8033   88.023   3.3761   86.533   4.6699   89.654   4.8864   92.854   2.5146   94.504   2.5853 -1.649803 3.606529 
1 1 1   16    4   28 o  104.369   1.7698  109.348   3.6942  109.902   5.2403  108.800   5.2087  104.632   2.5042  104.106   2.5016 0.5258408 3.539636 
1 1 1   16    4   29 o   35.012   4.5010   13.208   2.9945   7.6011   4.1907   19.059   4.2804   26.705   7.5251   43.320   4.9405 -16.61557 9.001916 
1 1 1   16    4   30 f   75.922   2.0848   57.874   3.1631   61.072   4.5708   54.935   4.3817   77.934   2.9325   73.911   2.9642 4.023712 4.169639 
1 1 1   16    4   31 o   47.971   3.1940   23.378   3.0469   26.430   4.3349   20.398   4.2836   51.111   4.2407   44.831   4.7774 6.279919 6.388079 
1 1 1   16    4   32 o   52.264   2.8758   27.593   2.9964   27.216   4.0663   28.042   4.4325   51.895   3.9178   52.633   4.2107 -0.7383385 5.751504 
1 1 1   16    4   33 o   49.324   3.1832   24.770   3.1093   29.197   4.4532   20.558   4.3432   53.694   4.1468   44.955   4.8307 8.739086 6.366458 
1 1 1   16    4   34 o   33.121   4.6520   12.046   3.0091   17.308   4.2220   6.6133   4.2898   41.177   5.1266   25.065   7.7641 16.11226 9.303983 
1 1 1   16    4   35 o   21.739   5.4604   4.1685   3.0771   2.0922   4.3385   6.2701   4.3650   18.931   7.5745   24.547   7.8671 -5.615376 10.92084 
1 1 1   16    4   36 o   42.278   3.7794   18.478   3.1453   14.730   4.4287   22.292   4.4678   37.811   5.8564   46.745   4.7789 -8.933945 7.558736 
1 1 1   16    4   37 o   57.133   2.7879   33.126   3.1821   33.339   4.4058   32.893   4.6009   57.346   3.8414   56.921   4.0415 0.4256821 5.575892 
1 1 1   16    4   38 o   40.428   4.0833   16.992   3.2776   18.853   4.5711   15.022   4.7021   42.815   5.3382   38.040   6.1803 4.774685 8.166556 
1 1 1   16    4   39 o   34.533   4.8248   12.905   3.2090   13.095   4.4318   12.695   4.6527   34.886   6.5922   34.180   7.0470 0.7061119 9.649686 
1 1 1   16    4   40 o   39.171   4.4512   16.308   3.3780   18.516   4.7571   14.062   4.7976   42.298   5.6233   36.044   6.9015 6.253979 8.902369 
1 1 1   16    4   41 o   65.793   2.6369   43.708   3.4471   37.196   4.6985   51.299   5.0729   60.474   3.8847   71.112   3.5668 -10.63824 5.273831 
1 1 1   16    4   42 o   72.802   2.4994   53.762   3.6388   52.688   5.1018   54.875   5.1914   72.060   3.5399   73.544   3.5294 -1.483574 4.998800 
1 1 1   16    4   43 o   57.353   3.0694   33.687   3.5123   34.057   4.8202   33.268   5.1285   57.738   4.1742   56.968   4.5012 0.7709312 6.138789 
1 1 1   16    4   44 o   68.219   2.6820   47.412   3.6588   47.112   5.1289   47.723   5.2210   68.007   3.7708   68.432   3.8148 -0.4244385 5.363925 
1 1 1   16    4   45 o   45.754   3.7998   21.800   3.4633   23.299   4.8168   20.195   4.9831   47.479   5.0726   44.029   5.6589 3.449768 7.599633 
1 1 1   16    4   46 o   21.422   5.7004   3.8671   3.4080   5.6179   4.7082   1.9400   4.9395   23.470   8.1670   19.375   7.9548 4.094852 11.40085 
1 1 1   16    4   47 f   19.196   5.5255   1.6794   3.4436   4.0674   4.8835  -0.6823   4.8566   21.579   8.1948   16.813   7.4141 4.765062 11.05100 
1 1 1   16    4   48 o   36.314   4.8058   14.456   3.3579   14.411   4.6138   14.506   4.8963   36.337   6.5913   36.291   6.9955 0.4611969E-01 9.611530 
1 1 1   16    4   49 o   39.513   4.4626   16.820   3.4159   14.842   4.9046   18.682   4.7602   36.769   6.9235   42.257   5.6324 -5.488251 8.925198 
1 1 1   16    4   50 o   50.308   3.4391   26.358   3.4217   30.280   4.7917   22.277   4.8878   54.301   4.4121   46.315   5.2767 7.986118 6.878240 
1 1 1   16    4   51 o   16.564   5.1769  -0.8215   3.3761  -1.1867   4.6818  -0.4257   4.8731   16.087   7.1658   17.041   7.4735 -0.9538784 10.35385 
1 1 1   16    4   52 o   30.855   5.5171   10.741   3.4643   13.582   4.9774   8.0714   4.8248   34.892   7.3617   26.819   8.2193 8.073488 11.03412 
1 1 1   16    4   53 o   20.146   5.3740   2.1606   3.3039  -2.1114   4.5361   6.9878   4.8219   15.069   6.8546   25.224   8.2785 -10.15486 10.74802 
1 1 1   16    4   54 o   19.399   5.5884   2.2537   3.4195   1.3470   4.7024   3.2712   4.9814   18.221   7.6436   20.576   8.1546 -2.354738 11.17685 
1 1 1   16    4   55 o   19.919   5.7893   1.6449   3.8730   4.7393   5.4639  -1.4799   5.4907   22.712   8.6556   17.126   7.6906 5.586380 11.57865 
1 1 1   16    4   56 o   24.693   6.1138   5.7174   4.3075   10.639   5.6042  -1.3881   6.7336   30.329   8.7528   19.058   8.5383 11.27143 12.22761 
1 1 1   16    4   57 o   34.846   6.7672   14.654   4.9277   17.117   6.8264   11.975   7.1206   38.098   9.0759   31.594   10.040 6.503300 13.53432 
1 1 1   16    4   58 o   27.433   7.5041   7.6608   5.8581   6.6297   8.1043   8.7891   8.4775   26.381   10.418   28.485   10.803 -2.103779 15.00820 
1 1 1   16    4   59 o   73.440   4.6530   59.140   6.6920   67.529   9.1185   49.348   9.8519   79.845   5.7101   67.036   7.3482 12.80853 9.306023 
1 1 1   16    4   60 o   22.244   7.0796  -1.3429   6.7533   2.2276   9.0167  -5.9050   10.192   23.723   10.284   20.765   9.7325 2.958012 14.15913 
1 1 1   16    4   61 o   56.140   6.4937   37.091   7.0763   37.093   9.5000   37.088   10.606   57.065   8.3239   55.215   9.9692 1.850430 12.98737 
1 1 1   16    4   62 o   27.614   7.8919   8.7484   6.7366   7.7970   9.2433   9.8262   9.8384   26.755   10.916   28.473   11.400 -1.717712 15.78381 
1 1 1   16    4   63 o   24.208   8.2907 -13.7008   12.849 -31.4297   21.273  -3.5187   16.122   22.823   11.389   25.593   12.051 -2.770067 16.58132 
1 1 1   16    4   64 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    4   65 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    5    0 o   33.420   6.9635   16.989   4.9372   22.457   5.9334   4.6804   8.9017   46.464   6.5630   20.377   12.284 0.000000 0.000000 
1 1 1   16    5    1 o   83.816   1.9491   70.456   3.2672   70.845   4.6058   70.063   4.6352   84.050   2.7399   83.582   2.7729 0.4682388 3.898196 
1 1 1   16    5    2 o   65.858   2.3310   43.588   3.0674   45.429   4.3181   41.712   4.3581   67.270   3.2095   64.446   3.3813 2.824554 4.661943 
1 1 1   16    5    3 o   67.828   2.3725   46.229   3.2163   47.938   4.5345   44.500   4.5626   69.096   3.2813   66.560   3.4274 2.535767 4.744911 
1 1 1   16    5    4 o   65.707   2.4143   43.353   3.1720   44.683   4.5251   42.067   4.4478   66.700   3.3921   64.714   3.4365 1.985504 4.828663 
1 1 1   16    5    5 f   35.026   4.3434   12.675   2.9608   14.281   4.2140   11.109   4.1608   37.565   5.6090   32.487   6.6333 5.078148 8.686898 
1 1 1   16    5    6 f   67.474   2.3367   45.675   3.1510   43.281   4.3880   48.223   4.5276   65.647   3.3421   69.301   3.2666 -3.653618 4.673424 
1 1 1   16    5    7 o   68.495   2.4669   46.496   3.3515   52.188   5.1614   42.346   4.4070   72.062   3.5812   64.929   3.3938 7.133278 4.933835 
1 1 1   16    5    8 o  125.487   1.7109  154.429   4.2117  174.898   6.7927  141.645   5.3681  132.078   2.5715  118.896   2.2575 13.18172 3.421803 
1 1 1   16    5    9 o  147.104   1.5855  216.609   4.6609  211.786   6.4350  221.931   6.7600  145.387   2.2131  148.821   2.2712 -3.434021 3.171091 
1 1 1   16    5   10 o   79.907   2.5525   64.115   3.9378   64.460   6.4840   63.913   4.9566   80.023   4.0513   79.791   3.1060 0.2317734 5.104957 
1 1 1   16    5   11 o  131.222   1.6036  172.567   4.2082  170.999   5.9687  174.117   5.9341  130.627   2.2846  131.817   2.2509 -1.189774 3.207188 
1 1 1   16    5   12 o   56.913   3.4776   34.313   3.6010   37.043   4.3830   28.643   6.3166   60.698   3.6105   53.129   5.9446 7.569435 6.955141 
1 1 1   16    5   13 o   93.974   1.7749   88.551   3.3352   88.644   4.6724   88.454   4.7624   94.027   2.4846   93.921   2.5353 0.1058426 3.549777 
1 1 1   16    5   14 o  113.981   1.6763  130.210   3.8207  133.629   5.4418  126.886   5.3656  115.458   2.3566  112.504   2.3847 2.954071 3.352637 
1 1 1   16    5   15 o  101.476   1.7463  102.753   3.5354  111.827   5.2139   95.030   4.8101  105.603   2.4686   97.349   2.4706 8.253944 3.492519 
1 1 1   16    5   16 o   84.204   2.3539   70.867   3.9530   65.193   5.3637   77.612   5.8486   80.536   3.3300   87.873   3.3279 -7.336815 4.707839 
1 1 1   16    5   17 o  114.547   1.6455  131.491   3.7689  128.762   5.2622  134.366   5.4006  113.328   2.3217  115.766   2.3326 -2.438484 3.291035 
1 1 1   16    5   18 o   70.129   2.6308   51.787   3.5218   38.408   5.3537   61.993   4.6761   61.691   4.3391   78.566   2.9759 -16.87485 5.261509 
1 1 1   16    5   19 o  115.829   1.6566  134.377   3.8354  139.376   5.5375  129.767   5.3174  117.896   2.3485  113.761   2.3371 4.135109 3.313207 
1 1 1   16    5   20 f   73.596   2.8765   54.890   4.1552   56.140   5.4170   53.104   6.4766   74.681   3.6267   72.511   4.4659 2.169670 5.753049 
1 1 1   16    5   21 o  150.387   1.6283  226.776   4.8974  225.048   6.9397  228.490   6.9124  149.815   2.3161  150.960   2.2895 -1.145752 3.256668 
1 1 1   16    5   22 o   71.580   3.0497   52.470   4.2815   56.441   5.6689   47.197   6.5324   74.855   3.7866   68.305   4.7818 6.550415 6.099478 
1 1 1   16    5   23 o   64.222   2.3908   41.499   3.0636   41.582   4.1937   41.404   4.4862   64.305   3.2608   64.140   3.4972 0.1647186 4.781555 
1 1 1   16    5   24 o   48.303   3.2565   23.676   3.1083   28.470   4.4717   19.194   4.3236   53.094   4.2111   43.511   4.9684 9.583084 6.512985 
1 1 1   16    5   25 o   52.692   2.9994   28.074   3.1594   29.089   4.4694   27.060   4.4666   53.655   4.1650   51.730   4.3172 1.924744 5.998785 
1 1 1   16    5   26 o   88.822   1.8659   79.140   3.3125   76.533   4.5822   81.994   4.7940   87.293   2.6246   90.350   2.6530 -3.056595 3.731893 
1 1 1   16    5   27 o   62.396   2.5981   39.214   3.2170   46.160   4.6674   32.929   4.4400   67.684   3.4479   57.108   3.8874 10.57551 5.196146 
1 1 1   16    5   28 o   78.446   2.3441   62.403   3.6115   59.539   5.5953   64.448   4.7283   76.835   3.6411   80.056   2.9531 -3.220612 4.688143 
1 1 1   16    5   29 o  101.078   1.7925  102.494   3.6218   98.842   5.0278  106.433   5.2217   99.209   2.5340  102.948   2.5361 -3.738785 3.585065 
1 1 1   16    5   30 o   56.793   2.8334   32.588   3.1870   38.958   4.6252   26.830   4.3977   62.116   3.7230   51.470   4.2721 10.64602 5.666729 
1 1 1   16    5   31 o   91.328   1.8928   83.850   3.4553   83.736   4.8017   83.973   4.9759   91.272   2.6304   91.384   2.7225 -0.1122818 3.785694 
1 1 1   16    5   32 o   62.102   2.6751   39.112   3.3024   44.378   4.6989   33.971   4.6424   66.287   3.5443   57.916   4.0078 8.370945 5.350234 
1 1 1   16    5   33 o   28.771   5.4173   8.9676   3.1854   7.9173   4.4399   10.082   4.5726   27.093   7.7815   30.448   7.5390 -3.355030 10.83464 
1 1 1   16    5   34 o   54.288   3.0073   29.923   3.2598   27.652   4.5494   32.320   4.6733   52.149   4.3619   56.426   4.1411 -4.276592 6.014555 
1 1 1   16    5   35 o   20.535   5.5116   3.1973   3.1976   1.4272   4.5940   4.8609   4.4535   18.559   7.6544   22.511   7.9324 -3.951254 11.02328 
1 1 1   16    5   36 o   42.756   3.8054   18.866   3.2422   20.010   4.4991   17.630   4.6763   44.171   5.0928   41.341   5.6558 2.830376 7.610843 
1 1 1   16    5   37 o   45.436   3.7098   21.250   3.3698   20.838   4.8020   21.649   4.7299   44.980   5.3380   45.893   5.1532 -0.9130630 7.419558 
1 1 1   16    5   38 o   47.217   3.5033   23.023   3.2875   25.252   4.5749   20.643   4.7272   49.677   4.6046   44.756   5.2810 4.921379 7.006578 
1 1 1   16    5   39 o   36.759   4.8303   14.698   3.4248   18.472   4.8230   10.859   4.8641   42.211   5.7130   31.307   7.7903 10.90362 9.660587 
1 1 1   16    5   40 o   67.143   2.5932   45.758   3.4780   45.323   4.7917   46.244   5.0563   66.828   3.5851   67.458   3.7477 -0.6299591 5.186354 
1 1 1   16    5   41 o   23.626   5.5736   4.8994   3.5190   9.8022   4.9418  -0.1437   5.0121   29.638   8.1060   17.614   7.6519 12.02474 11.14713 
1 1 1   16    5   42 o   61.890   2.8132   39.082   3.4762   39.036   4.7777   39.134   5.0674   61.888   3.8600   61.893   4.0937 -0.4917145E-02 5.626492 
1 1 1   16    5   43 o   29.649   5.5143   9.7531   3.5133   14.178   4.9978   5.4303   4.9399   35.908   7.2130   23.389   8.3429 12.51891 11.02870 
1 1 1   16    5   44 o   90.524   2.1297   82.864   3.8544   79.926   5.3865   85.947   5.5179   88.874   3.0304   92.174   2.9932 -3.300385 4.259424 
1 1 1   16    5   45 o   53.888   3.3264   29.891   3.5814   28.060   5.0037   31.814   5.1282   52.166   4.7959   55.610   4.6109 -3.443459 6.652874 
1 1 1   16    5   46 o   77.017   2.4024   60.313   3.6990   62.562   5.2528   58.100   5.2098   78.460   3.3474   75.574   3.4468 2.885857 4.804769 
1 1 1   16    5   47 o   44.539   3.9269   20.899   3.4673   23.270   4.8174   18.351   4.9943   47.337   5.0884   41.742   5.9824 5.595123 7.853742 
1 1 1   16    5   48 o   27.565   5.7204   8.4813   3.5154   5.3310   5.0676   11.403   4.8806   23.279   8.4354   31.852   7.7290 -8.572762 11.44090 
1 1 1   16    5   49 o   39.206   4.7483   17.266   3.4754   23.559   4.8539   10.646   4.9784   47.691   5.0889   30.721   8.0180 16.97013 9.496579 
1 1 1   16    5   50 o   53.563   3.3910   29.652   3.6307   28.367   5.1001   30.972   5.1696   52.360   4.8703   54.767   4.7196 -2.406944 6.781929 
1 1 1   16    5   51 o   32.154   5.5241   11.779   3.5538   9.3672   5.0782   14.094   4.9751   28.693   8.3487   35.616   7.2361 -6.923569 11.04815 
1 1 1   16    5   52 o   17.791   5.4345   0.3070   3.5309  -0.1025   4.8420   0.7722   5.1601   17.169   7.4902   18.413   7.8759 -1.243555 10.86891 
1 1 1   16    5   53 o   25.694   5.8580   6.6128   4.1000  -0.8970   6.1862   12.496   5.4752   18.539   8.2479   32.849   8.3207 -14.30985 11.71593 
1 1 1   16    5   54 o   45.149   4.4587   21.685   4.0255   21.212   5.6707   22.166   5.7155   44.632   6.3528   45.666   6.2580 -1.033596 8.917399 
1 1 1   16    5   55 o   42.304   6.2227   22.369   5.1709   12.007   8.0093   29.775   6.7711   31.768   10.669   52.839   6.4073 -21.07082 12.44541 
1 1 1   16    5   56 o   37.431   6.1346   16.566   4.8511   23.921   6.7928   8.9093   6.9302   46.812   7.2555   28.050   9.8941 18.76161 12.26927 
1 1 1   16    5   57 o   52.543   5.9628   32.651   5.7581   43.692   7.9720   20.608   8.3259   63.968   6.2312   41.117   10.168 22.85117 11.92569 
1 1 1   16    5   58 o   36.012   7.2518   16.422   5.8004   21.422   7.7851   10.182   8.6963   42.340   9.4375   29.685   11.013 12.65538 14.50350 
1 1 1   16    5   59 o   27.340   7.6168   7.2785   6.0905   5.6322   8.0320   9.5058   9.3424   25.388   10.244   29.293   11.275 -3.905140 15.23361 
1 1 1   16    5   60 o   53.090   6.2738   32.905   6.4626   31.990   8.5867   34.101   9.8150   53.066   8.0906   53.114   9.5907 -0.4758453E-01 12.54753 
1 1 1   16    5   61 o   20.024   6.6056  -3.8443   6.5504  -1.4779   8.7664  -6.8358   9.8565   20.636   9.4290   19.412   9.2537 1.224022 13.21124 
1 1 1   16    5   62 o   44.591   10.973   30.664   13.563   59.910   21.027   9.8226   17.750   58.203   17.005   30.979   13.872 27.22410 21.94523 
1 1 1   16    5   63 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    5   64 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    6    0 o   51.510   4.3874   27.825   4.3935   27.291   5.9363   28.473   6.5332   51.042   5.9522   51.977   6.4473 0.000000 0.000000 
1 1 1   16    6    1 o   62.962   2.4939   39.977   3.1287   43.515   4.3971   36.349   4.4527   65.809   3.3408   60.114   3.7036 5.694775 4.987713 
1 1 1   16    6    2 o   43.610   3.5312   19.296   3.0458   22.943   4.3616   15.823   4.2554   47.686   4.5732   39.534   5.3819 8.152214 7.062495 
1 1 1   16    6    3 o   73.283   2.1791   53.922   3.1937   54.635   4.5290   53.217   4.5044   73.766   3.0698   72.801   3.0937 0.9653778 4.358271 
1 1 1   16    6    4 o   74.737   2.1408   56.067   3.1992   55.600   4.4738   56.557   4.5768   74.420   3.0058   75.053   3.0491 -0.6334152 4.281517 
1 1 1   16    6    5 o   65.184   2.4001   42.560   3.1077   49.889   4.5353   36.073   4.2668   70.473   3.2178   59.895   3.5619 10.57830 4.800138 
1 1 1   16    6    6 o   74.712   2.1183   56.065   3.1601   60.165   4.4955   52.060   4.4430   77.422   2.9032   72.002   3.0854 5.420441 4.236540 
1 1 1   16    6    7 o   45.592   3.5113   21.614   3.0343   29.890   4.3362   13.673   4.2476   54.480   3.9796   36.704   5.7862 17.77542 7.022664 
1 1 1   16    6    8 o   56.107   2.7056   31.665   3.0335   33.546   4.3497   29.884   4.2329   57.734   3.7670   54.480   3.8848 3.253567 5.411291 
1 1 1   16    6    9 o   35.722   4.3766   13.305   3.0240   10.921   4.2771   15.688   4.2760   32.104   6.8620   39.341   5.4345 -7.237537 8.753293 
1 1 1   16    6   10 o   46.037   3.2876   21.398   3.0261   22.125   4.3308   20.703   4.2301   46.804   4.6265   45.270   4.6721 1.533520 6.575155 
1 1 1   16    6   11 o   48.077   3.1509   23.324   3.0113   20.029   4.1786   26.885   4.3434   44.521   4.6929   51.634   4.2060 -7.113369 6.301859 
1 1 1   16    6   12 o   69.755   2.2821   48.928   3.1797   45.907   4.4803   51.994   4.5135   67.575   3.3150   71.936   3.1372 -4.360428 4.564152 
1 1 1   16    6   13 o   59.360   2.5756   35.475   3.0567   36.543   4.3217   34.405   4.3239   60.261   3.5858   58.460   3.6982 1.800716 5.151199 
1 1 1   16    6   14 o   94.303   1.7906   89.169   3.3762   87.392   4.7037   91.057   4.8491   93.336   2.5197   95.270   2.5449 -1.933899 3.581299 
1 1 1   16    6   15 o   72.748   2.1746   53.067   3.1604   56.534   4.5792   49.914   4.3674   75.014   3.0522   70.481   3.0983 4.533218 4.349176 
1 1 1   16    6   16 f   36.247   4.2718   13.625   3.0103   15.259   4.2561   11.989   4.2583   38.771   5.4888   33.724   6.5472 5.047409 8.543541 
1 1 1   16    6   17 o   70.898   2.2241   50.537   3.1521   49.631   4.5036   51.407   4.4131   70.268   3.2046   71.528   3.0849 -1.259972 4.448153 
1 1 1   16    6   18 o   76.328   2.1041   58.508   3.2102   55.847   4.5025   61.260   4.5783   74.558   3.0195   78.098   2.9311 -3.540329 4.208168 
1 1 1   16    6   19 o   89.866   1.8570   81.018   3.3362   84.476   4.7662   77.697   4.6714   91.748   2.5974   87.983   2.6547 3.765343 3.714028 
1 1 1   16    6   20 o   72.281   2.2102   52.540   3.1930   54.999   4.5311   50.114   4.5003   73.970   3.0628   70.593   3.1875 3.376526 4.420485 
1 1 1   16    6   21 f   53.859   2.8304   29.269   3.0481   28.428   4.2623   30.148   4.3607   53.067   4.0160   54.652   3.9895 -1.584721 5.660776 
1 1 1   16    6   22 o   50.142   3.0554   25.454   3.0502   28.639   4.3658   22.416   4.2634   53.238   4.1002   47.046   4.5311 6.191917 6.110825 
1 1 1   16    6   23 o   50.304   3.0782   25.668   3.0840   28.432   4.3723   22.932   4.3508   53.036   4.1220   47.572   4.5728 5.463821 6.156459 
1 1 1   16    6   24 o   84.280   1.9595   71.383   3.3028   71.142   4.6895   71.620   4.6524   84.137   2.7869   84.424   2.7554 -0.2870789 3.919018 
1 1 1   16    6   25 o   33.413   4.6487   12.076   3.0308   17.733   4.3132   6.5592   4.2596   41.753   5.1651   25.072   7.7308 16.68097 9.297478 
1 1 1   16    6   26 o   20.440   5.4010   3.3907   2.9686   3.1574   4.1524   3.6346   4.2458   20.066   7.5753   20.815   7.7005 -0.7480907 10.80199 
1 1 1   16    6   27 o   29.883   5.1504   9.5760   3.0653   11.266   4.4310   8.0250   4.2449   32.416   7.0322   27.350   7.5271 5.065302 10.30089 
1 1 1   16    6   28 o  109.948   1.7242  121.404   3.7913  123.206   5.3910  119.641   5.3328  110.756   2.4337  109.140   2.4431 1.615997 3.448448 
1 1 1   16    6   29 o   52.194   3.0131   27.630   3.1451   27.611   4.4176   27.649   4.4786   52.181   4.2329   52.208   4.2892 -0.2673721E-01 6.026200 
1 1 1   16    6   30 f   63.587   2.5651   40.894   3.2525   44.992   4.6432   36.946   4.5575   66.744   3.4784   60.430   3.7709 6.314297 5.130215 
1 1 1   16    6   31 o   30.345   4.8923   10.010   3.1016   14.727   4.3387   5.0806   4.4356   37.842   5.7326   22.848   7.9293 14.99387 9.784505 
1 1 1   16    6   32 o   25.844   5.6534   7.0934   3.2330   6.2123   4.5700   7.9761   4.5742   24.528   8.0593   27.160   7.9303 -2.631674 11.30675 
1 1 1   16    6   33 o   26.542   5.4909   7.5217   3.2248   10.191   4.5456   4.8170   4.5757   30.533   7.4902   22.551   8.0309 7.982056 10.98178 
1 1 1   16    6   34 o   52.637   3.2067   28.284   3.3732   29.757   4.7995   26.846   4.7418   54.013   4.4429   51.261   4.6252 2.752121 6.413373 
1 1 1   16    6   35 o   59.844   2.8774   36.508   3.4368   38.875   4.8365   34.093   4.8846   61.847   3.9100   57.842   4.2224 4.005512 5.754742 
1 1 1   16    6   36 f   59.379   2.9272   35.901   3.4741   34.158   4.8494   37.738   4.9794   57.887   4.1887   60.871   4.0901 -2.984421 5.854438 
1 1 1   16    6   37 o   91.452   2.0703   84.442   3.7865   83.294   5.3374   85.605   5.3727   90.823   2.9383   92.081   2.9174 -1.257690 4.140633 
1 1 1   16    6   38 o   48.542   3.5876   24.299   3.4781   25.196   4.8573   23.355   4.9826   49.508   4.9055   47.576   5.2365 1.932476 7.175266 
1 1 1   16    6   39 o   67.788   2.6368   46.736   3.5710   43.985   5.0202   49.554   5.0807   65.741   3.8182   69.835   3.6377 -4.094444 5.273612 
1 1 1   16    6   40 o   25.364   5.8133   6.8591   3.4526   8.8112   4.8205   4.8029   4.9475   28.106   8.1199   22.623   8.3213 5.482670 11.62660 
1 1 1   16    6   41 o   21.485   5.7463   3.9224   3.4246   5.1560   4.8095   2.6537   4.8775   22.937   8.2270   20.033   8.0246 2.904091 11.49251 
1 1 1   16    6   42 o   46.057   3.8914   22.086   3.5646   19.343   5.0055   24.909   5.0775   43.048   5.8138   49.065   5.1742 -6.016876 7.782864 
1 1 1   16    6   43 o   15.022   4.9032  -3.2773   3.4552  -3.6837   4.8494  -2.8582   4.9243   14.685   6.8287   15.359   7.0381 -0.6738539 9.806442 
1 1 1   16    6   44 o   33.358   5.3813   12.598   3.5574   9.2327   5.0572   15.895   5.0050   28.580   8.3363   38.135   6.8073 -9.555344 10.76262 
1 1 1   16    6   45 o   48.551   3.5850   24.483   3.4795   24.969   4.8820   23.982   4.9604   49.073   4.9742   48.028   5.1641 1.045166 7.170072 
1 1 1   16    6   46 o   38.418   4.8055   16.116   3.5517   20.044   5.0592   12.299   4.9874   43.729   5.7848   33.108   7.6752 10.62077 9.611065 
1 1 1   16    6   47 o   20.432   5.7173   3.0452   3.4581   3.0936   4.8603   2.9957   4.9211   20.448   8.0703   20.416   8.1007 0.3151321E-01 11.43466 
1 1 1   16    6   48 o   55.042   3.3407   31.363   3.6629   34.146   5.1462   28.505   5.2148   57.616   4.4660   52.469   4.9694 5.147228 6.681344 
1 1 1   16    6   49 o   52.701   3.5513   28.873   3.7066   34.087   5.3311   23.993   5.1570   57.456   4.6393   47.945   5.3780 9.510883 7.102535 
1 1 1   16    6   50 o   17.575   5.3693  -0.6398   3.6287   2.7476   5.0921  -4.1347   5.1722   20.236   8.1603   14.915   6.9803 5.321151 10.73852 
1 1 1   16    6   51 f   26.037   6.1307   7.5198   3.7832   8.9482   5.3011   6.0372   5.4008   27.921   8.6273   24.152   8.7126 3.768463 12.26134 
1 1 1   16    6   52 o   81.758   2.6263   68.394   4.2926   66.097   6.0684   70.694   6.0730   80.352   3.7761   83.163   3.6513 -2.810104 5.252695 
1 1 1   16    6   53 o   57.087   3.9517   34.240   4.4982   34.866   6.1670   33.528   6.5754   57.763   5.3382   56.411   5.8281 1.352139 7.903366 
1 1 1   16    6   54 o   84.570   3.3268   74.135   5.6159   80.620   8.0717   68.050   7.8186   88.236   4.5740   80.905   4.8320 7.330727 6.653516 
1 1 1   16    6   55 o   61.542   5.3928   41.658   6.6264   38.525   9.2147   45.013   9.5357   59.013   7.8073   64.071   7.4415 -5.057724 10.78563 
1 1 1   16    6   56 o   34.406   7.3328   14.295   6.1419   22.347   8.4976   5.4886   8.8873   42.881   10.069   25.931   10.662 16.94961 14.66555 
1 1 1   16    6   57 o   55.402   5.6015   35.203   5.8595   40.359   7.8960   28.884   8.7416   61.231   6.4478   49.573   9.1614 11.65734 11.20293 
1 1 1   16    6   58 o   18.177   6.0383  -6.4571   5.7406  -2.0898   7.6209 -12.1859   8.7283   19.601   8.9079   16.753   8.1545 2.848703 12.07667 
1 1 1   16    6   59 o   23.296   7.0483   3.1701   5.8213   1.1258   7.7833   5.7654   8.7697   21.309   9.3926   25.283   10.512 -3.974306 14.09669 
1 1 1   16    6   60 o   27.511   8.9294   2.1363   11.176   9.7025   16.996  -3.6274   14.834   30.430   13.601   24.592   11.574 5.838005 17.85873 
1 1 1   16    6   61 o   36.434   10.258   21.525   11.537   15.728   17.623   25.871   15.261   33.300   14.406   39.568   14.607 -6.268494 20.51565 
1 1 1   16    6   62 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    6   63 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    7    0 o  101.742   2.4918  103.928   5.0412  100.920   6.8240  107.542   7.4798  100.140   3.4159  103.344   3.6287 0.000000 0.000000 
1 1 1   16    7    1 o   82.622   2.4853   61.497   3.7871   51.572   4.4338   88.271   7.2820   71.643   3.0944   93.601   3.8899 -21.95784 4.970592 
1 1 1   16    7    2 o  132.203   1.6022  175.105   4.2334  178.311   6.1204  172.163   5.8617  133.359   2.2947  131.048   2.2365 2.310776 3.204313 
1 1 1   16    7    3 o   82.386   2.2852   67.376   3.7260   55.054   4.9969   82.809   5.5920   73.988   3.3768   90.785   3.0798 -16.79684 4.570358 
1 1 1   16    7    4 f  113.455   1.6516  129.045   3.7472  127.515   5.2470  130.638   5.3533  112.770   2.3264  114.140   2.3451 -1.369934 3.303263 
1 1 1   16    7    5 o   81.176   2.1192   66.665   3.4049   77.490   4.8081   55.775   4.8224   87.864   2.7361   74.488   3.2371 13.37672 4.238485 
1 1 1   16    7    6 o   78.568   2.0792   62.002   3.2667   62.430   4.5930   61.564   4.6471   78.845   2.9127   78.291   2.9679 0.5546188 4.158358 
1 1 1   16    7    7 o   88.760   1.8594   79.046   3.3006   80.136   4.6995   77.984   4.6367   89.364   2.6294   88.156   2.6298 1.207993 3.718845 
1 1 1   16    7    8 o   75.882   2.1172   57.835   3.2118   60.145   4.5686   55.578   4.5162   77.384   2.9519   74.379   3.0359 3.005585 4.234427 
1 1 1   16    7    9 o   53.198   3.4322   28.716   3.6363   31.681   5.1377   25.740   5.1472   55.990   4.5881   50.406   5.1058 5.584755 6.864342 
1 1 1   16    7   10 o  110.749   1.6621  122.967   3.6803  118.437   5.1644  127.641   5.2459  108.674   2.3761  112.825   2.3248 -4.150620 3.324238 
1 1 1   16    7   11 o   53.472   3.3968   28.916   3.6315   28.459   5.0618   29.400   5.2131   53.041   4.7716   53.903   4.8357 -0.8616676 6.793517 
1 1 1   16    7   12 o   77.855   2.0704   60.715   3.2192   65.209   4.6877   56.705   4.4286   80.576   2.9088   75.134   2.9471 5.442139 4.140862 
1 1 1   16    7   13 o   86.290   1.9070   74.676   3.2895   72.221   4.5699   77.316   4.7389   84.820   2.6939   87.761   2.6999 -2.940117 3.813978 
1 1 1   16    7   14 o   59.101   2.8469   36.290   3.2529   30.056   5.0150   40.819   4.2739   54.508   4.6003   63.693   3.3551 -9.185551 5.693788 
1 1 1   16    7   15 o   74.214   2.1764   55.395   3.2292   54.076   4.5876   56.691   4.5461   73.331   3.1280   75.097   3.0268 -1.765808 4.352703 
1 1 1   16    7   16 o   42.569   3.4944   18.447   2.9567   16.068   4.1690   20.856   4.1940   39.759   5.2429   45.379   4.6211 -5.620155 6.988729 
1 1 1   16    7   17 o   73.084   2.1643   53.717   3.1633   52.994   4.4447   54.460   4.5031   72.586   3.0617   73.583   3.0598 -0.9972839 4.328593 
1 1 1   16    7   18 o   63.554   2.6678   40.694   3.3432   41.130   5.1926   40.385   4.3692   63.798   4.0696   63.311   3.4506 0.4874382 5.335579 
1 1 1   16    7   19 o  101.602   1.7199  103.617   3.4933  103.499   4.8638  103.741   5.0205  101.549   2.3948  101.655   2.4694 -0.1067123 3.439889 
1 1 1   16    7   20 o   82.876   2.1076   69.342   3.4527   67.230   5.2573   70.944   4.5785   81.723   3.2165   84.029   2.7244 -2.305351 4.215269 
1 1 1   16    7   21 o   99.799   1.9104   99.658   3.7527  102.349   5.8866   97.815   4.8709  100.890   2.9173   98.707   2.4673 2.183281 3.820796 
1 1 1   16    7   22 o  133.006   1.6157  177.516   4.2978  178.146   6.0949  176.893   6.0612  133.240   2.2872  132.771   2.2826 0.4685059 3.231330 
1 1 1   16    7   23 o   69.866   2.4686   49.718   3.3888   46.295   5.2026   52.240   4.4662   67.694   3.8427   72.037   3.0999 -4.343071 4.937199 
1 1 1   16    7   24 o   83.509   1.9892   70.142   3.3222   70.459   4.6862   69.823   4.7106   83.700   2.7994   83.317   2.8269 0.3830032 3.978445 
1 1 1   16    7   25 o   25.887   5.3033   6.9160   3.0981   10.426   4.4050   3.4808   4.3580   31.085   7.2177   20.688   7.7720 10.39678 10.60660 
1 1 1   16    7   26 o   33.770   4.8204   12.208   3.1406   12.486   4.5149   11.948   4.3715   34.142   6.8534   33.398   6.7807 0.7439651 9.640889 
1 1 1   16    7   27 o   54.383   2.8905   29.990   3.1438   29.759   4.4247   30.225   4.4675   54.172   4.0839   54.593   4.0917 -0.4208183 5.781017 
1 1 1   16    7   28 o   22.164   5.5955   4.5072   3.1710   5.7076   4.4948   3.3178   4.4743   23.774   7.9928   20.554   7.8328 3.219934 11.19095 
1 1 1   16    7   29 o   42.280   3.8117   18.386   3.2105   16.488   4.5254   20.309   4.5553   40.025   5.6533   44.536   5.1142 -4.511299 7.623336 
1 1 1   16    7   30 o   46.088   3.5567   21.756   3.2783   21.945   4.6553   21.570   4.6174   46.287   5.0287   45.889   5.0311 0.3980637 7.113343 
1 1 1   16    7   31 o   45.013   3.6283   20.827   3.2622   21.774   4.5805   19.852   4.6470   46.088   4.9693   43.937   5.2883 2.151272 7.256699 
1 1 1   16    7   32 o   41.782   3.9711   18.210   3.2693   21.615   4.6127   14.773   4.6343   45.879   5.0270   37.684   6.1489 8.194462 7.942271 
1 1 1   16    7   33 o   59.709   2.9052   36.491   3.4295   43.244   4.8930   29.969   4.8084   65.258   3.7490   54.160   4.4391 11.09802 5.810341 
1 1 1   16    7   34 f   35.782   4.8437   14.139   3.3419   19.559   4.7182   8.6824   4.7342   43.512   5.4217   28.052   8.0282 15.46010 9.687455 
1 1 1   16    7   35 f   24.267   5.7616   5.9252   3.4027   8.2034   4.8360   3.6912   4.7888   27.332   8.1994   21.203   8.0966 6.128807 11.52327 
1 1 1   16    7   36 o   39.437   4.3452   16.248   3.4255   15.559   4.8028   16.962   4.8871   38.563   6.2272   40.312   6.0617 -1.748695 8.690345 
1 1 1   16    7   37 o   32.459   5.4682   11.736   3.5040   12.018   4.9762   11.459   4.9350   32.864   7.6979   32.054   7.7682 0.8102608 10.93630 
1 1 1   16    7   38 o   51.558   3.4462   27.620   3.5094   32.424   4.9576   22.796   4.9684   56.229   4.4084   46.888   5.2982 9.341118 6.892382 
1 1 1   16    7   39 o   44.455   3.9048   20.589   3.4607   18.803   4.9011   22.365   4.8872   42.449   5.7729   46.460   5.2596 -4.011265 7.809605 
1 1 1   16    7   40 o   22.270   5.8149   4.6042   3.4208   4.5158   4.7994   4.6955   4.8769   22.122   8.1867   22.417   8.2602 -0.2942848 11.62979 
1 1 1   16    7   41 o   33.841   5.2983   12.747   3.4947   13.459   4.9717   12.051   4.9133   34.840   7.3626   32.842   7.6209 1.998039 10.59655 
1 1 1   16    7   42 o   28.541   5.8161   9.2070   3.5012   8.7853   4.9148   9.6415   4.9891   27.922   8.2418   29.160   8.2086 -1.238226 11.63224 
1 1 1   16    7   43 o   25.003   5.8774   6.7017   3.4753   5.3011   4.8800   8.1429   4.9503   23.050   8.2851   26.956   8.3386 -3.906252 11.75479 
1 1 1   16    7   44 o   32.841   5.2888   11.913   3.5501   16.459   5.0946   7.6227   4.9499   39.413   6.4630   26.269   8.3735 13.14393 10.57764 
1 1 1   16    7   45 o   60.321   2.9988   37.304   3.6162   38.401   5.0994   36.194   5.1288   61.240   4.1635   59.402   4.3170 1.837215 5.997606 
1 1 1   16    7   46 o   50.368   3.7038   26.357   3.7294   26.941   5.3702   25.814   5.1832   50.891   5.2761   49.844   5.1994 1.047714 7.407549 
1 1 1   16    7   47 f   76.178   2.5501   59.169   3.8850   60.102   5.5191   58.253   5.4696   76.778   3.5942   75.578   3.6185 1.200089 5.100190 
1 1 1   16    7   48 o   23.091   5.9969   5.0729   3.6976   6.8922   5.2364   3.2633   5.2222   25.250   8.6269   20.932   8.3324 4.318401 11.99386 
1 1 1   16    7   49 o   48.518   4.1247   25.036   3.9687   21.785   5.6663   28.167   5.5603   45.204   6.2675   51.833   5.3638 -6.628681 8.249335 
1 1 1   16    7   50 o   37.728   5.7663   16.282   4.2339   14.322   5.9224   18.330   6.0551   35.149   8.5045   40.306   7.7894 -5.156181 11.53268 
1 1 1   16    7   51 o   44.688   5.2614   22.072   4.5619   24.124   6.3330   19.857   6.5770   47.481   6.6691   41.896   8.1397 5.585190 10.52289 
1 1 1   16    7   52 o   20.989   6.5062   0.1334   5.2854  -2.1779   7.5994   2.2990   7.3560   19.661   8.9243   22.317   9.4698 -2.656141 13.01232 
1 1 1   16    7   53 o   51.949   5.5463   30.539   5.4586   37.691   7.6880   23.269   7.7517   59.256   6.4871   44.641   8.9980 14.61552 11.09260 
1 1 1   16    7   54 o   21.263   6.8010  -1.8968   6.2493   0.4038   8.6744  -4.3793   9.0108   22.342   9.8731   20.184   9.3561 2.158728 13.60195 
1 1 1   16    7   55 o   71.100   4.7487   55.298   6.6554   63.554   9.2571   46.464   9.5751   77.206   5.9951   64.994   7.3661 12.21230 9.497421 
1 1 1   16    7   56 o   23.128   6.9218  -0.4063   6.3158   8.8929   8.5972 -11.3087   9.3089   28.493   10.858   17.763   8.5880 10.72964 13.84352 
1 1 1   16    7   57 o   25.435   7.3892   5.6594   6.0253   3.9658   8.1597   7.6903   8.9351   23.771   10.025   27.099   10.858 -3.327560 14.77832 
1 1 1   16    7   58 o   41.308   10.148   27.862   10.255   33.091   15.401   23.696   13.746   44.276   14.795   38.340   13.893 5.935646 20.29564 
1 1 1   16    7   59 o   45.845   9.8817   33.441   10.472   24.223   15.675   40.872   14.073   38.461   14.660   53.228   13.255 -14.76699 19.76335 
1 1 1   16    7   60 o   30.383   13.207   0.0000   0.0000  ?   ?    11.431   14.947  ?   ?    30.383   13.207      ?      ? 
1 1 1   16    7   61 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    8    0 o   76.211   3.0599   59.031   4.6209   54.336   6.5245   63.755   6.5453   73.093   4.4984   79.330   4.1494 0.000000 0.000000 
1 1 1   16    8    1 o   43.721   3.5395   19.323   3.0443   14.942   4.1542   24.405   4.4742   38.332   5.4186   49.109   4.5554 -10.77633 7.079068 
1 1 1   16    8    2 o   60.775   2.5623   37.153   3.1087   38.212   4.5617   36.234   4.2477   61.572   3.7043   59.977   3.5411 1.595081 5.124595 
1 1 1   16    8    3 o   82.488   2.0116   68.413   3.3162   70.808   4.6622   65.961   4.7179   83.959   2.7765   81.016   2.9117 2.942841 4.023269 
1 1 1   16    8    4 o   61.213   2.5154   37.706   3.0773   39.779   4.4291   35.772   4.2786   62.841   3.5241   59.584   3.5904 3.257553 5.030888 
1 1 1   16    8    5 f   96.966   1.7998   94.225   3.4861   97.597   5.0845   91.233   4.7889   98.596   2.5785   95.337   2.5116 3.259048 3.599519 
1 1 1   16    8    6 o   69.184   2.2778   48.078   3.1489   45.819   4.3476   50.570   4.5669   67.478   3.2215   70.890   3.2211 -3.412521 4.555614 
1 1 1   16    8    7 f   46.628   3.2584   22.067   2.9984   26.886   4.3332   17.640   4.1533   51.573   4.2010   41.683   4.9820 9.889534 6.516795 
1 1 1   16    8    8 o   91.680   1.9006   84.355   3.4834   81.598   4.8424   87.311   5.0147   90.129   2.6864   93.231   2.6894 -3.101273 3.801245 
1 1 1   16    8    9 o   56.482   2.6668   32.210   3.0105   33.086   4.2223   31.303   4.2936   57.275   3.6860   55.689   3.8550 1.586472 5.333607 
1 1 1   16    8   10 o   68.697   2.3426   47.502   3.2166   45.177   4.5019   49.927   4.5976   66.974   3.3609   70.421   3.2644 -3.446915 4.685274 
1 1 1   16    8   11 o   63.033   3.1048   34.330   3.6149   59.969   6.8436   24.407   4.2573   76.955   4.4465   49.110   4.3345 27.84536 6.209569 
1 1 1   16    8   12 f  154.591   1.6124  239.755   4.9844  238.636   6.9745  240.923   7.1260  154.227   2.2611  154.955   2.2994 -0.7286072 3.224874 
1 1 1   16    8   13 o   97.588   2.1577   92.591   3.9832  105.609   7.0507   86.489   4.8273  102.378   3.4434   92.798   2.6010 9.580009 4.315344 
1 1 1   16    8   14 o  118.191   1.6728  140.167   3.9534  136.236   5.5525  144.209   5.6302  116.508   2.3829  119.875   2.3484 -3.366898 3.345572 
1 1 1   16    8   15 o   45.521   3.6005   20.830   3.2489   22.845   5.0132   19.372   4.2660   47.367   5.2919   43.676   4.8837 3.691067 7.201059 
1 1 1   16    8   16 o   28.378   5.3718   8.6452   3.1179   9.4711   4.4385   7.8405   4.3809   29.659   7.4790   27.096   7.7128 2.563551 10.74352 
1 1 1   16    8   17 o   61.007   2.5843   37.511   3.1506   38.743   4.5701   36.395   4.3494   61.955   3.6882   60.059   3.6209 1.896320 5.168559 
1 1 1   16    8   18 o   62.354   2.5201   39.019   3.1096   31.730   4.2381   47.518   4.5767   56.045   3.7810   68.663   3.3327 -12.61737 5.040124 
1 1 1   16    8   19 o   80.140   2.0489   64.445   3.2781   70.005   4.7672   59.457   4.5151   83.417   2.8574   76.863   2.9371 6.554138 4.097737 
1 1 1   16    8   20 o   99.719   1.7618   99.895   3.5133   97.903   4.9326  101.946   5.0052   98.708   2.4986  100.729   2.4845 -2.020195 3.523582 
1 1 1   16    8   21 o   77.445   2.3132   60.595   3.5765   57.569   5.1176   63.484   5.0004   75.527   3.3879   79.362   3.1504 -3.834785 4.626319 
1 1 1   16    8   22 o  137.246   1.6247  189.164   4.4585  190.289   6.3889  188.096   6.2249  137.637   2.3209  136.854   2.2743 0.7832336 3.249463 
1 1 1   16    8   23 o   61.335   2.9686   38.307   3.5065   38.637   4.4138   37.743   5.7736   61.821   3.5698   60.848   4.7442 0.9722900 5.937297 
1 1 1   16    8   24 o  119.325   1.6859  143.145   4.0223  139.839   5.7066  146.408   5.6703  117.947   2.4191  120.703   2.3489 -2.756294 3.371846 
1 1 1   16    8   25 o   39.277   3.9644   15.860   3.1114   16.827   4.4679   14.949   4.3355   40.455   5.5221   38.099   5.6897 2.355598 7.928797 
1 1 1   16    8   26 f   47.319   3.3768   22.883   3.1949   22.211   4.5036   23.564   4.5331   46.607   4.8315   48.030   4.7190 -1.423306 6.753675 
1 1 1   16    8   27 o   36.458   4.6317   14.148   3.2625   17.631   4.6983   10.905   4.5338   41.319   5.6854   31.596   7.3135 9.722851 9.263370 
1 1 1   16    8   28 o   80.630   2.1350   65.637   3.4424   67.112   4.8838   64.181   4.8530   81.537   2.9948   79.724   3.0436 1.812744 4.269969 
1 1 1   16    8   29 o   39.199   4.4780   16.391   3.3087   22.465   4.8251   11.000   4.5459   46.722   5.1636   31.675   7.3176 15.04709 8.955986 
1 1 1   16    8   30 o   54.079   3.0892   30.077   3.3076   34.669   4.6584   25.409   4.6970   58.364   3.9909   49.793   4.7165 8.570675 6.178380 
1 1 1   16    8   31 o   24.796   5.6128   6.2630   3.2992   9.2395   4.7337   3.4516   4.6006   28.887   7.9480   20.704   7.9272 8.183172 11.22551 
1 1 1   16    8   32 f   52.390   3.1741   28.151   3.3180   29.632   4.6291   26.587   4.7583   53.859   4.2974   50.920   4.6724 2.939487 6.348123 
1 1 1   16    8   33 o   47.724   3.5556   23.491   3.3904   22.427   4.8114   24.541   4.7783   46.612   5.1611   48.837   4.8921 -2.225422 7.111244 
1 1 1   16    8   34 o   43.819   3.8508   19.950   3.3706   20.721   4.7207   19.148   4.8142   44.733   5.2765   42.906   5.6102 1.827168 7.701649 
1 1 1   16    8   35 o   70.270   2.5646   50.220   3.6025   52.428   5.1377   48.084   5.0528   71.805   3.5776   68.735   3.6756 3.070091 5.129234 
1 1 1   16    8   36 o   23.150   5.7995   5.2889   3.4007   6.5076   4.7524   4.0100   4.8683   24.732   8.2186   21.569   8.1848 3.162497 11.59893 
1 1 1   16    8   37 o   32.044   5.1560   11.462   3.5139   5.0992   5.0053   17.646   4.9342   23.035   8.3798   41.053   6.0096 -18.01725 10.31198 
1 1 1   16    8   38 o   24.083   5.5021   5.5619   3.4352   10.178   4.7672   0.5754   4.9546   30.106   7.8408   18.060   7.7210 12.04535 11.00419 
1 1 1   16    8   39 o   42.291   4.2235   18.812   3.5720   19.096   5.0579   18.528   5.0453   42.624   5.9331   41.958   6.0124 0.6666260 8.446938 
1 1 1   16    8   40 o   82.362   2.2824   68.587   3.7515   63.797   5.1127   74.174   5.5218   79.262   3.2252   85.463   3.2305 -6.201675 4.564888 
1 1 1   16    8   41 o   48.754   3.7543   24.826   3.6311   28.535   5.1634   21.196   5.1074   52.507   4.9168   45.001   5.6748 7.506134 7.508579 
1 1 1   16    8   42 o   92.886   2.1187   87.248   3.9334   84.422   5.4448   90.331   5.6884   91.321   2.9811   94.451   3.0113 -3.130058 4.237344 
1 1 1   16    8   43 f   45.550   3.9544   21.684   3.5944   20.021   5.0723   23.361   5.0942   43.722   5.8007   47.379   5.3760 -3.657215 7.908777 
1 1 1   16    8   44 o   39.095   4.7789   16.603   3.6296   14.677   5.1619   18.487   5.1045   36.338   7.3595   41.853   6.0982 -5.515072 9.557766 
1 1 1   16    8   45 o   40.574   4.6087   17.770   3.6437   19.315   5.1410   16.210   5.1648   42.781   6.0085   38.366   6.9898 4.415333 9.217404 
1 1 1   16    8   46 o   60.884   3.1885   38.161   3.8650   43.457   5.6240   33.421   5.3206   64.950   4.3294   56.818   4.6822 8.132534 6.377048 
1 1 1   16    8   47 f   38.383   5.0481   16.402   3.7340   17.027   5.3129   15.791   5.2491   39.169   7.0379   37.598   7.2390 1.571568 10.09630 
1 1 1   16    8   48 o   19.651   5.8260   1.7088   3.8603   1.7723   5.4807   1.6462   5.4381   19.735   8.2640   19.566   8.2142 0.1694794 11.65195 
1 1 1   16    8   49 o   51.012   4.0896   27.409   4.1695   26.209   5.8799   28.623   5.9135   49.837   5.8990   52.187   5.6657 -2.349876 8.179157 
1 1 1   16    8   50 f   25.700   6.5992   7.0107   4.3782   7.2251   5.9025   6.7484   6.5282   25.804   9.1281   25.596   9.5328 0.2081223 13.19831 
1 1 1   16    8   51 o   31.943   6.9130   12.203   4.9079   14.682   6.9178   9.6897   6.9641   34.953   9.6044   28.933   9.9457 6.019894 13.82609 
1 1 1   16    8   52 o   41.046   6.8059   20.048   5.8393   12.286   8.0998   28.447   8.4258   31.796   10.729   50.296   8.3762 -18.50019 13.61183 
1 1 1   16    8   53 o   22.103   6.8653   0.8323   5.8409   0.3460   8.1188   1.3541   8.4093   21.637   9.5577   22.569   9.8581 -0.9319572 13.73068 
1 1 1   16    8   54 f   26.117   7.2765   6.0106   5.8487   10.129   8.0756   1.4672   8.4818   29.501   10.653   22.732   9.9153 6.769035 14.55310 
1 1 1   16    8   55 o   43.507   6.9513   23.344   5.9187   19.821   8.1100   27.360   8.6575   39.574   10.188   47.440   9.4598 -7.865593 13.90267 
1 1 1   16    8   56 o   27.661   8.6739   6.1991   9.6218   3.2591   14.080   8.7750   13.179   26.560   12.080   28.763   12.450 -2.203403 17.34776 
1 1 1   16    8   57 o   24.281   8.0532  -4.8625   9.6850   4.1966   15.074 -11.2306   12.639   27.787   12.596   20.775   10.038 7.011908 16.10635 
1 1 1   16    8   58 o   27.534   8.8175   5.0457   10.483   1.1157   16.295   7.8207   13.693   26.710   12.458   28.357   12.481 -1.647024 17.63504 
1 1 1   16    8   59 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16    9    0 o   34.603   7.5465   15.199   4.6662   19.641   6.9649   11.582   6.2852   40.726   9.8750   28.479   11.414 0.000000 0.000000 
1 1 1   16    9    1 o   44.481   3.5195   20.103   3.1274   18.817   4.3717   21.450   4.4758   43.010   5.0822   45.952   4.8700 -2.942753 7.038901 
1 1 1   16    9    2 o   52.033   3.1064   27.330   3.2271   29.159   4.7340   25.742   4.4107   53.651   4.4118   50.415   4.3745 3.236599 6.212897 
1 1 1   16    9    3 o   64.334   2.5662   41.759   3.2970   38.802   4.6248   44.815   4.7013   62.002   3.7296   66.666   3.5260 -4.663845 5.132473 
1 1 1   16    9    4 o   43.430   3.5902   19.162   3.1011   22.013   4.4879   16.557   4.2901   46.553   4.8202   40.306   5.3219 6.247623 7.180337 
1 1 1   16    9    5 o   59.563   2.8295   35.863   3.3694   37.203   4.7909   34.551   4.7396   60.673   3.9482   58.453   4.0542 2.219585 5.659013 
1 1 1   16    9    6 o   94.620   1.8282   89.943   3.4597   90.115   4.8820   89.771   4.9035   94.712   2.5773   94.528   2.5937 0.1837311 3.656435 
1 1 1   16    9    7 o   96.937   2.0787   93.479   3.9656   88.959   5.1152  100.286   6.2781   94.075   2.7187   99.798   3.1454 -5.723015 4.157487 
1 1 1   16    9    8 o   80.599   2.1103   65.386   3.3983   65.065   4.9114   65.682   4.7069   80.397   3.0545   80.801   2.9126 -0.4045029 4.220596 
1 1 1   16    9    9 o   61.655   2.5798   38.263   3.1717   34.317   4.3674   42.666   4.6136   58.286   3.7466   65.023   3.5476 -6.737865 5.159692 
1 1 1   16    9   10 o   74.387   2.2595   55.647   3.3583   58.814   4.8682   52.772   4.6388   76.404   3.1858   72.370   3.2049 4.034309 4.518939 
1 1 1   16    9   11 o   46.702   3.4363   22.204   3.2069   23.390   4.5574   21.041   4.5133   47.955   4.7518   45.449   4.9652 2.506248 6.872565 
1 1 1   16    9   12 o   74.451   2.4020   54.424   3.5264   46.825   4.5518   65.834   5.5772   68.135   3.3403   80.766   3.4527 -12.63088 4.803998 
1 1 1   16    9   13 o  118.185   1.6949  140.324   4.0057  139.429   5.6967  141.199   5.6337  117.808   2.4178  118.562   2.3758 -0.7545776 3.389734 
1 1 1   16    9   14 o   56.736   3.2180   32.835   3.6301   28.708   5.1197   37.007   5.1479   53.081   4.8225   60.390   4.2622 -7.308735 6.436063 
1 1 1   16    9   15 o  119.665   1.6950  143.873   4.0565  141.984   5.7158  145.789   5.7579  118.872   2.4042  120.458   2.3900 -1.585732 3.390001 
1 1 1   16    9   16 o   51.046   4.3804   31.016   3.6741   18.420   6.3098   37.478   4.5192   41.229   7.9352   60.863   3.7126 -19.63364 8.760780 
1 1 1   16    9   17 o   77.195   2.1508   59.827   3.3138   55.848   4.5209   64.448   4.8715   74.433   3.0369   79.957   3.0463 -5.524094 4.301528 
1 1 1   16    9   18 o   64.909   2.6802   43.213   3.4080   39.632   5.2533   45.816   4.4782   62.462   4.2052   67.356   3.3243 -4.893215 5.360485 
1 1 1   16    9   19 o   73.202   2.2692   54.099   3.3184   50.822   4.6628   57.462   4.7236   70.938   3.2865   75.465   3.1297 -4.526352 4.538333 
1 1 1   16    9   20 f   57.344   2.7855   33.374   3.1883   36.134   4.5480   30.707   4.4709   59.702   3.8089   54.985   4.0656 4.717606 5.571047 
1 1 1   16    9   21 o   49.629   3.4548   25.042   3.3783   26.172   5.2972   24.267   4.3860   50.480   5.2469   48.779   4.4958 1.701111 6.909574 
1 1 1   16    9   22 o   50.781   3.3550   25.937   3.3782   30.791   5.1662   22.310   4.4650   54.872   4.7076   46.691   4.7815 8.180943 6.709970 
1 1 1   16    9   23 o   46.533   4.1764   20.776   3.4919   36.608   5.8486   12.006   4.3529   59.752   4.8941   33.314   6.7687 26.43789 8.352707 
1 1 1   16    9   24 o   63.206   2.5583   40.516   3.2261   44.348   4.6170   36.860   4.5097   66.157   3.4894   60.255   3.7421 5.902435 5.116609 
1 1 1   16    9   25 o  101.171   1.8538  103.128   3.7498   99.759   5.2748  106.571   5.3319   99.492   2.6508  102.851   2.5920 -3.358398 3.707508 
1 1 1   16    9   26 o   53.569   3.0729   29.276   3.2905   30.417   4.7429   28.218   4.5689   54.574   4.3454   52.564   4.3461 2.009918 6.145825 
1 1 1   16    9   27 o   57.268   2.8012   33.404   3.2056   34.997   4.5346   31.813   4.5321   58.658   3.8653   55.878   4.0553 2.779476 5.602332 
1 1 1   16    9   28 o   62.354   2.6675   39.454   3.3233   41.770   4.8183   37.353   4.5898   64.100   3.7584   60.609   3.7864 3.490955 5.335025 
1 1 1   16    9   29 f   49.709   3.1997   25.313   3.1798   24.860   4.4206   25.798   4.5773   49.258   4.4871   50.159   4.5628 -0.9004097 6.399466 
1 1 1   16    9   30 o   92.533   1.9863   86.382   3.6735   90.501   5.2967   82.564   5.0992   94.660   2.7978   90.407   2.8201 4.253036 3.972503 
1 1 1   16    9   31 o   25.634   5.5829   7.2058   3.1410   7.3945   4.3628   7.0026   4.5257   25.921   7.7903   25.348   7.9992 0.5724354 11.16588 
1 1 1   16    9   32 o   25.152   5.6583   6.7480   3.2541   8.5300   4.6945   5.0999   4.5146   27.676   8.0188   22.628   7.9853 5.047567 11.31661 
1 1 1   16    9   33 o   23.352   5.5478   5.4987   3.1292   3.6339   4.3299   7.5375   4.5274   20.532   7.7401   26.171   7.9502 -5.639286 11.09568 
1 1 1   16    9   34 o   42.657   4.0150   18.970   3.4212   20.249   4.8948   17.749   4.7838   44.102   5.5495   41.213   5.8038 2.889019 8.029994 
1 1 1   16    9   35 o   37.591   4.5405   15.224   3.3173   16.401   4.5903   13.936   4.7993   39.569   5.8004   35.614   6.9870 3.955139 9.080935 
1 1 1   16    9   36 o   27.924   5.7850   8.7453   3.4880   10.659   4.9743   6.8941   4.8922   30.658   8.0208   25.191   8.3386 5.466871 11.57001 
1 1 1   16    9   37 o   34.230   5.0108   12.730   3.3819   9.8560   4.6216   16.043   4.9621   29.564   7.7296   38.897   6.3786 -9.333027 10.02166 
1 1 1   16    9   38 o   74.482   2.4932   56.463   3.7139   56.937   5.2559   55.990   5.2486   74.799   3.5133   74.165   3.5385 0.6338882 4.986390 
1 1 1   16    9   39 o   92.077   2.0833   85.891   3.8316   88.223   5.3342   83.405   5.5075   93.403   2.8555   90.751   3.0344 2.651787 4.166688 
1 1 1   16    9   40 o   72.331   2.5747   53.304   3.7239   54.653   5.2737   51.963   5.2590   73.259   3.5994   71.403   3.6826 1.855919 5.149456 
1 1 1   16    9   41 o   54.781   3.2955   30.972   3.6097   31.954   5.1525   30.025   5.0586   55.646   4.6297   53.917   4.6911 1.728420 6.590930 
1 1 1   16    9   42 f   52.809   3.4248   28.952   3.6086   30.581   5.0431   27.242   5.1657   54.412   4.6342   51.206   5.0441 3.206940 6.849671 
1 1 1   16    9   43 o   56.054   3.3931   32.543   3.7986   35.003   5.4583   30.234   5.2897   58.149   4.6934   53.959   4.9016 4.189442 6.786280 
1 1 1   16    9   44 o   27.402   5.9967   8.5837   3.6890   10.335   5.1093   6.6765   5.3318   29.922   8.2681   24.882   8.6879 5.039879 11.99340 
1 1 1   16    9   45 o   30.233   6.1369   10.566   3.9269   12.160   5.6433   9.0696   5.4678   32.353   8.5796   28.114   8.7771 4.239105 12.27386 
1 1 1   16    9   46 o   20.520   5.8853   1.5551   4.0233   5.9606   5.8096  -2.5050   5.5772   24.422   9.0131   16.618   7.5703 7.803713 11.77054 
1 1 1   16    9   47 o   16.933   5.4679  -2.6965   4.1447  -3.9750   5.8838  -1.4374   5.8394   16.182   7.5238   17.684   7.9363 -1.502230 10.93582 
1 1 1   16    9   48 o   43.731   5.2507   21.326   4.4484   19.411   6.4893   23.023   6.1098   41.206   8.1645   46.255   6.6045 -5.048763 10.50132 
1 1 1   16    9   49 o   27.505   6.8507   8.0631   4.8558   11.956   7.0095   4.4712   6.7333   31.556   9.9548   23.453   9.4143 8.103006 13.70138 
1 1 1   16    9   50 o   31.252   6.9695   11.517   5.0564   7.5007   7.0510   15.770   7.2551   26.513   9.9006   35.991   9.8120 -9.477928 13.93902 
1 1 1   16    9   51 o   46.369   6.6648   25.492   5.9662   24.196   8.2478   26.915   8.6409   45.073   9.4519   47.664   9.3990 -2.591537 13.32966 
1 1 1   16    9   52 f   26.576   7.4374   6.9317   5.9077   8.4273   8.2197   5.3336   8.4967   27.788   10.609   25.365   10.427 2.423410 14.87486 
1 1 1   16    9   53 o   23.287   7.1092   2.7108   6.1372  -0.7203   8.5618   6.3368   8.8017   20.928   9.4894   25.646   10.588 -4.718340 14.21845 
1 1 1   16    9   54 f   21.245   7.2532 -11.3715   9.2532  -5.4852   13.626 -16.4088   12.605   23.191   10.975   19.298   9.4861 3.893314 14.50641 
1 1 1   16    9   55 o   25.269   8.1931   0.1478   9.2834   4.5136   14.113  -3.1817   12.325   27.398   12.316   23.139   10.809 4.259403 16.38625 
1 1 1   16    9   56 o   30.862   12.840   0.0000   0.0000  ?   ?    12.966   13.099  ?   ?    30.862   12.840      ?      ? 
1 1 1   16    9   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   10    0 o   41.783   6.4127   19.904   4.6672   24.959   6.9978   15.853   6.2640   47.935   7.8340   35.631   10.155 0.000000 0.000000 
1 1 1   16   10    1 o   67.689   2.4516   46.350   3.3150   44.220   4.7192   48.424   4.6576   66.132   3.5680   69.247   3.3630 -3.114555 4.903125 
1 1 1   16   10    2 o   44.079   3.7756   19.986   3.2953   16.631   4.6140   23.478   4.7078   40.206   5.7380   47.952   4.9089 -7.746052 7.551284 
1 1 1   16   10    3 o   66.381   2.5518   44.600   3.3844   43.689   4.8655   45.454   4.7107   65.704   3.7026   67.058   3.5124 -1.354164 5.103598 
1 1 1   16   10    4 o   49.122   3.3723   24.640   3.2934   21.320   4.5984   28.136   4.7191   45.666   5.0348   52.578   4.4877 -6.912003 6.744511 
1 1 1   16   10    5 o   83.236   2.1360   69.863   3.5521   69.417   5.1325   70.273   4.9211   82.965   3.0931   83.508   2.9465 -0.5426483 4.271929 
1 1 1   16   10    6 o   43.370   3.8456   19.430   3.2876   15.592   4.6113   23.397   4.6882   38.881   5.9301   47.860   4.8979 -8.979012 7.691297 
1 1 1   16   10    7 o   49.918   3.3101   25.447   3.2950   23.154   4.6448   27.770   4.6750   47.610   4.8780   52.227   4.4757 -4.617485 6.620172 
1 1 1   16   10    8 o   45.700   3.6669   21.385   3.3405   23.768   4.8000   19.146   4.6517   48.210   4.9782   43.189   5.3854 5.021927 7.333781 
1 1 1   16   10    9 o   74.994   2.2743   56.743   3.4084   53.629   4.7606   60.019   4.8822   72.873   3.2664   77.116   3.1655 -4.242683 4.548597 
1 1 1   16   10   10 o   83.057   2.1505   69.554   3.5711   72.056   5.1033   67.153   4.9988   84.525   3.0188   81.588   3.0634 2.936623 4.300939 
1 1 1   16   10   11 o   43.235   3.8091   19.213   3.2913   18.285   4.6309   20.160   4.6787   42.156   5.4926   44.313   5.2792 -2.156815 7.618251 
1 1 1   16   10   12 o   45.069   3.6479   20.814   3.2858   19.792   4.5613   21.916   4.7374   43.914   5.1934   46.225   5.1242 -2.311466 7.295849 
1 1 1   16   10   13 o   21.013   5.6049   3.4309   3.2837   5.2719   4.7372   1.7281   4.5559   23.255   8.1825   18.771   7.6619 4.484716 11.20971 
1 1 1   16   10   14 o   29.824   5.3838   9.7948   3.2329   10.727   4.5035   8.8034   4.6438   31.324   7.3143   28.324   7.9021 2.999355 10.76759 
1 1 1   16   10   15 o   69.286   2.4350   48.648   3.3705   47.323   4.8383   49.897   4.6980   68.344   3.5396   70.227   3.3449 -1.882942 4.870022 
1 1 1   16   10   16 o   48.637   3.4119   24.251   3.3163   23.093   4.6756   25.423   4.7045   47.443   4.9276   49.831   4.7204 -2.388012 6.823771 
1 1 1   16   10   17 o   39.305   4.0853   16.015   3.2101   15.814   4.5886   16.208   4.4924   39.040   5.8769   39.571   5.6764 -0.5309219 8.170673 
1 1 1   16   10   18 o   33.859   5.0556   12.488   3.3142   13.370   4.7839   11.674   4.5957   35.063   7.0699   32.655   7.2287 2.407818 10.11127 
1 1 1   16   10   19 o   28.083   5.4482   8.6588   3.2001   6.7374   4.5008   10.623   4.5510   25.098   7.9830   31.068   7.4164 -5.969679 10.89641 
1 1 1   16   10   20 o   18.715   5.3077   1.3173   3.2684  -2.3457   4.8083   4.4634   4.4561   15.578   7.0784   21.852   7.9109 -6.273643 10.61541 
1 1 1   16   10   21 o   34.040   5.0366   12.207   3.4079   7.6067   4.5415   18.136   5.1555   26.399   7.9512   41.681   6.1844 -15.28267 10.07320 
1 1 1   16   10   22 o   39.998   4.0745   16.606   3.2581   17.175   4.6815   16.072   4.5373   40.663   5.7564   39.333   5.7679 1.330479 8.148921 
1 1 1   16   10   23 o   60.893   2.6996   37.710   3.2868   38.544   4.7150   36.920   4.5843   61.545   3.8305   60.242   3.8050 1.303520 5.399148 
1 1 1   16   10   24 o   58.870   2.7731   35.306   3.2639   34.837   4.5481   35.805   4.6869   58.475   3.8889   59.264   3.9543 -0.7885208 5.546124 
1 1 1   16   10   25 o   87.753   2.0538   77.824   3.6037   78.813   5.1594   76.882   5.0358   88.292   2.9218   87.215   2.8870 1.077103 4.107505 
1 1 1   16   10   26 o   68.515   2.4101   47.659   3.3023   46.944   4.6564   48.383   4.6840   67.993   3.4242   69.037   3.3924 -1.043472 4.820117 
1 1 1   16   10   27 o   67.232   2.7410   45.268   3.6367   51.101   5.7352   41.346   4.7032   70.728   4.0544   63.736   3.6896 6.992199 5.481918 
1 1 1   16   10   28 o  128.488   1.7041  166.325   4.3775  166.004   6.1031  166.665   6.2821  128.373   2.3771  128.603   2.4425 -0.2292633 3.408237 
1 1 1   16   10   29 o   60.874   3.0314   37.278   3.6486   42.455   5.7099   33.706   4.7434   64.331   4.4379   57.417   4.1307 6.914307 6.062758 
1 1 1   16   10   30 o   61.240   2.7288   38.347   3.3339   41.028   4.6872   35.600   4.7431   63.463   3.6928   59.017   4.0184 4.446331 5.457536 
1 1 1   16   10   31 o   60.079   2.8775   36.845   3.4522   39.563   5.0370   34.437   4.7408   62.169   4.0511   57.990   4.0876 4.179375 5.754992 
1 1 1   16   10   32 o   94.485   1.9596   90.290   3.7027   88.716   5.2249   91.878   5.2479   93.650   2.7896   95.319   2.7528 -1.668755 3.919156 
1 1 1   16   10   33 f   42.665   4.0678   19.015   3.4546   21.734   5.0464   16.618   4.7391   45.598   5.5336   39.732   5.9638 5.865391 8.135585 
1 1 1   16   10   34 o   22.999   5.7327   5.1680   3.3417   3.3796   4.6201   7.1301   4.8393   20.454   7.9169   25.543   8.2933 -5.089184 11.46547 
1 1 1   16   10   35 o   48.256   3.6428   24.125   3.5141   24.675   5.0632   23.613   4.8813   48.773   5.1905   47.738   5.1126 1.034859 7.285595 
1 1 1   16   10   36 f   32.832   5.2299   12.051   3.3547   13.062   4.6490   10.954   4.8456   34.453   6.9904   31.212   7.7809 3.241358 10.45984 
1 1 1   16   10   37 o   66.872   2.7296   45.763   3.6454   43.796   5.2153   47.642   5.0974   65.418   3.9862   68.327   3.7302 -2.908768 5.459271 
1 1 1   16   10   38 f   29.789   5.6300   10.060   3.4349   8.8868   4.8241   11.267   4.8921   28.022   8.1317   31.555   7.7887 -3.532829 11.26008 
1 1 1   16   10   39 o   30.205   5.7469   10.392   3.5668   11.816   5.0957   9.0253   4.9944   32.229   7.9455   28.182   8.3051 4.046663 11.49372 
1 1 1   16   10   40 o   45.619   4.0893   21.991   3.7249   20.976   5.3252   22.963   5.2122   44.504   5.9828   46.735   5.5764 -2.230907 8.178601 
1 1 1   16   10   41 o   46.505   4.0662   22.860   3.7792   23.190   5.2718   22.513   5.4206   46.906   5.6196   46.105   5.8786 0.8009377 8.132494 
1 1 1   16   10   42 o   48.883   4.1114   25.272   4.0063   23.938   5.7916   26.497   5.5479   47.517   6.0943   50.249   5.5204 -2.732525 8.222821 
1 1 1   16   10   43 o   72.485   2.8830   53.952   4.1763   56.252   5.9011   51.643   5.9113   74.076   3.9831   70.894   4.1691 3.182426 5.765952 
1 1 1   16   10   44 o   30.593   6.2956   10.880   4.2982   6.7134   6.1419   14.880   6.0173   25.365   9.2772   35.821   8.5132 -10.45564 12.59130 
1 1 1   16   10   45 f   19.925   6.1199   0.4875   4.5608   1.8304   6.5765  -0.7568   6.3305   21.036   8.9412   18.814   8.3587 2.221663 12.23982 
1 1 1   16   10   46 o   33.637   6.4045   13.763   4.8633   20.008   6.5692   6.1893   7.2343   41.860   8.1371   25.414   9.8923 16.44558 12.80896 
1 1 1   16   10   47 o   30.875   7.1312   11.284   5.7124   3.1593   8.7734   17.263   7.5263   24.115   10.291   37.636   9.8751 -13.52096 14.26248 
1 1 1   16   10   48 o   26.392   7.1421   6.6618   5.4940   2.6033   7.8088   10.640   7.7313   22.840   9.7265   29.944   10.461 -7.104343 14.28427 
1 1 1   16   10   49 o   25.599   7.4205   5.4190   6.0900   6.9745   8.6007   3.8550   8.6244   26.784   10.683   24.414   10.301 2.369616 14.84097 
1 1 1   16   10   50 o   22.524   7.0259   1.5380   6.2009   2.1988   8.7337   0.8663   8.8056   22.897   10.023   22.151   9.8481 0.7460289 14.05187 
1 1 1   16   10   51 o   22.497   7.5606  -6.8902   9.3997 -13.4327   14.007  -1.5294   12.679   21.142   10.298   23.852   11.073 -2.710779 15.12118 
1 1 1   16   10   52 o   25.993   8.3816   1.4729   9.5394   3.8283   14.667  -0.2539   12.559   27.445   12.434   24.540   11.243 2.904615 16.76317 
1 1 1   16   10   53 o   26.400   8.4575   2.7954   9.9085  -4.8339   15.088   8.5814   13.139   24.207   11.499   28.592   12.405 -4.385408 16.91497 
1 1 1   16   10   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   10   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   11    0 o   52.577   5.1198   28.955   5.1071   32.285   8.3544   26.969   6.4533   55.055   7.8092   50.099   6.6231 0.000000 0.000000 
1 1 1   16   11    1 o   32.091   5.5584   11.421   3.5554   12.989   5.0292   9.8543   5.0270   34.381   7.5208   29.801   8.1867 4.580154 11.11682 
1 1 1   16   11    2 o   34.954   5.2597   13.388   3.5682   12.111   5.0077   14.705   5.0855   33.130   7.6977   36.777   7.1697 -3.647030 10.51943 
1 1 1   16   11    3 o   29.784   5.7496   9.8257   3.5410   11.179   5.0325   8.4989   4.9833   31.745   7.9390   27.822   8.3187 3.923191 11.49913 
1 1 1   16   11    4 o   37.407   4.9071   15.004   3.5762   12.761   5.0109   17.332   5.1053   34.058   7.5557   40.755   6.2634 -6.696545 9.814265 
1 1 1   16   11    5 o   21.377   5.8345   3.6059   3.5397   3.4002   5.0669   3.8020   4.9470   21.216   8.2747   21.538   8.2279 -0.3218536 11.66909 
1 1 1   16   11    6 o   24.820   5.9925   6.3370   3.5767   6.6113   5.0730   6.0659   5.0434   25.192   8.4913   24.447   8.4580 0.7450886 11.98500 
1 1 1   16   11    7 o   38.607   4.7591   15.859   3.5994   16.395   5.1444   15.345   5.0380   39.564   6.5014   37.650   6.9518 1.914143 9.518185 
1 1 1   16   11    8 o   53.210   3.4588   29.101   3.6753   30.914   5.2008   27.291   5.1946   54.912   4.7356   51.509   5.0425 3.402981 6.917566 
1 1 1   16   11    9 o   68.941   2.6949   48.308   3.7156   47.702   5.2361   48.922   5.2736   68.503   3.8218   69.379   3.8005 -0.8765488 5.389820 
1 1 1   16   11   10 o   34.770   5.3172   13.308   3.5996   10.985   5.0293   15.748   5.1543   31.432   7.9825   38.109   7.0262 -6.677294 10.63431 
1 1 1   16   11   11 o   52.817   3.4245   28.671   3.6138   27.452   5.1381   29.865   5.0838   51.667   4.9723   53.967   4.7101 -2.299564 6.849005 
1 1 1   16   11   12 o   71.840   2.6511   52.443   3.8087   52.934   5.4288   51.968   5.3449   72.167   3.7613   71.513   3.7370 0.6541748 5.302100 
1 1 1   16   11   13 o   68.029   3.1122   47.870   4.1093   44.887   6.5402   49.817   5.2823   66.057   4.9504   70.000   3.7730 -3.943100 6.224329 
1 1 1   16   11   14 o  144.372   1.7696  209.944   5.1088  212.142   7.3025  207.837   7.1499  145.106   2.5163  143.638   2.4889 1.468277 3.539203 
1 1 1   16   11   15 o   76.520   3.0832   63.785   4.3763   74.360   5.5797   46.879   7.0547   85.684   3.2560   67.357   5.2367 18.32616 6.166432 
1 1 1   16   11   16 o   92.985   2.0946   87.402   3.8949   87.587   5.5478   87.223   5.4696   93.076   2.9803   92.894   2.9440 0.1811676 4.189138 
1 1 1   16   11   17 o   43.213   4.1201   19.453   3.5368   22.568   5.1194   16.610   4.8919   46.618   5.4908   39.808   6.1444 6.809566 8.240242 
1 1 1   16   11   18 o   46.836   3.8132   22.926   3.5441   20.496   5.1303   25.144   4.9016   44.315   5.7885   49.357   4.9654 -5.042110 7.626407 
1 1 1   16   11   19 o   30.815   5.6424   10.657   3.5019   10.787   5.0915   10.540   4.8241   30.955   8.1222   30.675   7.8343 0.2802715 11.28481 
1 1 1   16   11   20 o   55.277   3.2671   31.408   3.6042   31.465   5.2729   31.359   4.9378   55.275   4.7697   55.280   4.4661 -0.5668640E-02 6.534237 
1 1 1   16   11   21 o   52.133   3.3997   27.982   3.5235   32.142   5.0792   24.123   4.8920   55.949   4.5392   48.317   5.0623 7.631943 6.799353 
1 1 1   16   11   22 o   22.955   5.8314   4.9191   3.4824   7.0330   5.0237   2.9636   4.8317   25.585   8.4499   20.324   8.0386 5.261103 11.66273 
1 1 1   16   11   23 o   26.839   5.7562   7.9165   3.4171   9.7820   4.8406   6.0634   4.8243   29.531   7.9986   24.146   8.2801 5.384182 11.51249 
1 1 1   16   11   24 o   41.093   4.4591   18.294   3.4676   13.503   4.8945   23.123   4.9134   34.963   7.2436   47.222   5.2024 -12.25927 8.918180 
1 1 1   16   11   25 o   78.882   2.3139   63.172   3.6505   63.047   5.1773   63.296   5.1479   78.800   3.2851   78.965   3.2596 -0.1645508 4.627828 
1 1 1   16   11   26 o   53.209   3.2325   29.238   3.4322   27.912   4.9414   30.473   4.7709   51.977   4.7534   54.441   4.3818 -2.463760 6.464901 
1 1 1   16   11   27 o   78.922   2.3072   63.151   3.6335   69.406   5.2550   57.421   5.0294   82.692   3.1775   75.153   3.3461 7.538193 4.614392 
1 1 1   16   11   28 o   50.597   3.4687   26.691   3.4765   22.828   4.9550   30.438   4.8791   46.823   5.2912   54.370   4.4869 -7.547489 6.937498 
1 1 1   16   11   29 o   43.064   4.0530   19.485   3.4707   17.273   4.9265   21.666   4.8904   40.506   6.0811   45.622   5.3597 -5.115826 8.105972 
1 1 1   16   11   30 o   22.430   5.7307   4.5391   3.4446   1.8491   4.8784   7.2136   4.8644   19.154   7.8918   25.705   8.3117 -6.550865 11.46145 
1 1 1   16   11   31 o   24.945   5.8952   6.6169   3.4854   7.8497   4.9491   5.4040   4.9093   26.616   8.3586   23.273   8.3155 3.343410 11.79035 
1 1 1   16   11   32 f   52.379   3.4387   28.423   3.5930   30.602   5.0700   26.225   5.0927   54.472   4.6538   50.286   5.0637 4.186470 6.877400 
1 1 1   16   11   33 o   32.311   5.4844   11.830   3.5143   13.219   4.9181   10.381   5.0234   34.417   7.3594   30.205   8.1335 4.212418 10.96875 
1 1 1   16   11   34 o   31.204   5.7356   11.113   3.6310   9.8163   5.1453   12.399   5.1247   29.319   8.3628   33.088   7.8518 -3.768703 11.47113 
1 1 1   16   11   35 o   76.318   2.4977   59.382   3.8119   58.783   5.3426   60.004   5.4405   75.932   3.5181   76.704   3.5464 -0.7726898 4.995356 
1 1 1   16   11   36 f   22.366   5.8204   4.1191   3.7227   0.0005   5.3045   8.1166   5.2258   17.945   7.8340   26.788   8.6103 -8.843262 11.64083 
1 1 1   16   11   37 o   27.950   6.0180   8.9721   3.6955   10.234   5.1812   7.6657   5.2723   29.747   8.3623   26.153   8.6565 3.593956 12.03594 
1 1 1   16   11   38 f   26.751   6.2162   7.9932   3.8636   9.0789   5.5112   6.9439   5.4179   28.163   8.8157   25.338   8.7664 2.824194 12.43247 
1 1 1   16   11   39 o   17.917   5.4849  -0.8675   3.8374   2.9441   5.3878  -4.7914   5.4667   20.777   8.3875   15.057   7.0700 5.719241 10.96976 
1 1 1   16   11   40 o   55.106   3.6819   31.842   4.0408   34.547   5.6606   29.032   5.7702   57.632   4.9110   52.580   5.4871 5.051926 7.363858 
1 1 1   16   11   41 o   41.830   5.1878   19.507   4.2037   16.615   5.9926   22.309   5.8984   38.059   8.1131   45.601   6.4675 -7.541557 10.37551 
1 1 1   16   11   42 o   34.193   6.1540   13.711   4.2471   11.731   5.9943   15.708   6.0184   31.529   9.0371   36.857   8.3557 -5.328083 12.30803 
1 1 1   16   11   43 o   81.973   2.9168   69.158   4.7767   73.869   6.8707   64.751   6.6455   84.713   4.0553   79.234   4.1936 5.478783 5.833657 
1 1 1   16   11   44 o   35.263   7.0199   15.181   5.1680   16.617   7.4309   13.836   7.1921   36.882   9.8747   33.644   9.9803 3.237648 14.03985 
1 1 1   16   11   45 o  106.063   2.8385  115.707   6.0168  117.745   8.7020  113.840   8.3284  106.915   4.0696  105.210   3.9580 1.704872 5.676902 
1 1 1   16   11   46 o   43.752   6.9177   22.615   5.8648   29.231   9.1916   18.072   7.6167   49.220   9.6822   38.283   9.8831 10.93681 13.83547 
1 1 1   16   11   47 o   35.093   9.5072   17.881   10.223   6.5148   14.914   27.953   14.040   28.451   12.728   41.736   14.126 -13.28546 19.01438 
1 1 1   16   11   48 o   28.094   8.8561   6.2895   10.079   6.4494   15.021   6.1585   13.593   28.436   12.746   27.751   12.299 0.6843414 17.71215 
1 1 1   16   11   49 o   30.630   9.2674   10.883   10.205   7.6005   15.334   13.493   13.673   29.311   13.017   31.950   13.194 -2.638966 18.53485 
1 1 1   16   11   50 o   30.066   9.1516   10.319   10.434   1.7343   15.802   16.956   13.893   26.694   12.380   33.439   13.481 -6.745281 18.30317 
1 1 1   16   11   51 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   11   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   12    0 o   41.463   7.3228   20.603   5.1792   23.425   8.1702   18.707   6.6965   43.786   10.787   39.141   9.9065 0.000000 0.000000 
1 1 1   16   12    1 o   32.258   5.8404   11.750   3.7849   11.865   5.3361   11.633   5.3694   32.429   8.2143   32.087   8.3047 0.3420715 11.68089 
1 1 1   16   12    2 o   30.104   5.8678   10.216   3.6613   9.0878   5.1997   11.326   5.1563   28.488   8.4933   31.720   8.0987 -3.231995 11.73561 
1 1 1   16   12    3 o   54.708   3.4924   30.918   3.8167   31.663   5.3149   30.125   5.4843   55.438   4.7936   53.977   5.0802 1.460293 6.984752 
1 1 1   16   12    4 o   46.642   3.9841   22.654   3.7154   23.444   5.3133   21.898   5.1972   47.449   5.5989   45.835   5.6695 1.614006 7.968133 
1 1 1   16   12    5 o   62.387   3.0845   39.765   3.8423   37.343   5.2608   42.534   5.6251   60.359   4.3579   64.415   4.3663 -4.055943 6.168906 
1 1 1   16   12    6 o   71.932   2.7057   52.685   3.8899   54.151   5.6286   51.345   5.3821   72.876   3.8617   70.988   3.7908 1.888016 5.411426 
1 1 1   16   12    7 o   33.930   5.5520   12.800   3.7208   10.033   5.1160   15.907   5.4211   29.851   8.2831   38.009   7.3952 -8.158682 11.10397 
1 1 1   16   12    8 o   21.664   5.9638   3.7218   3.7256   3.0299   5.4317   4.3365   5.1196   21.121   8.4649   22.208   8.4032 -1.086813 11.92764 
1 1 1   16   12    9 o   20.310   5.8324   2.4318   3.7148   3.2084   5.1902   1.6160   5.3191   21.023   8.3262   19.597   8.1695 1.425611 11.66477 
1 1 1   16   12   10 o   16.933   5.3314  -1.7018   3.7329  -4.3281   5.3919   0.7156   5.1731   15.305   7.1494   18.561   7.9109 -3.256325 10.66283 
1 1 1   16   12   11 o   27.461   5.8529   8.1844   3.7001   4.4060   5.2763   11.841   5.1903   22.449   8.5202   32.472   8.0271 -10.02353 11.70590 
1 1 1   16   12   12 o   33.670   5.5546   12.792   3.7187   9.5676   5.2989   15.921   5.2201   29.182   8.5401   38.158   7.1051 -8.976063 11.10928 
1 1 1   16   12   13 o   24.293   6.0742   5.9177   3.6956   6.9854   5.3670   4.9550   5.0963   25.662   8.7339   22.924   8.4442 2.737574 12.14849 
1 1 1   16   12   14 o   47.431   4.0182   23.551   3.7729   19.653   5.2905   27.586   5.3822   43.267   6.1137   51.595   5.2158 -8.327587 8.036308 
1 1 1   16   12   15 o   61.035   3.1448   38.080   3.8299   41.530   5.6346   35.118   5.2216   63.599   4.4298   58.471   4.4651 5.127472 6.289675 
1 1 1   16   12   16 o   32.091   5.7733   11.663   3.7232   12.597   5.2864   10.743   5.2448   33.415   8.0036   30.766   8.3225 2.648975 11.54651 
1 1 1   16   12   17 o   21.359   5.8302   2.7508   3.7819   6.9728   5.5212  -0.9812   5.1910   25.598   8.8501   17.120   7.5922 8.477634 11.66047 
1 1 1   16   12   18 o   18.931   5.5548   0.6396   3.6576   4.3313   5.2821  -2.7611   5.0697   22.227   8.4988   15.636   7.1551 6.591460 11.10970 
1 1 1   16   12   19 o   28.953   6.0865   9.5547   3.7885   8.9518   5.4410   10.122   5.2783   28.128   8.7503   29.779   8.4626 -1.651400 12.17307 
1 1 1   16   12   20 o   38.804   4.8370   16.326   3.6710   15.809   5.2781   16.810   5.1091   37.809   7.2381   39.800   6.4185 -1.991119 9.674034 
1 1 1   16   12   21 o   24.100   5.4276   4.4225   3.6066   11.933   5.2736  -2.1768   4.9434   32.399   8.1418   15.802   7.1795 16.59652 10.85514 
1 1 1   16   12   22 o   43.618   4.1989   20.075   3.6087   24.282   5.1683   16.074   5.0409   48.296   5.3507   38.941   6.4725 9.355339 8.397799 
1 1 1   16   12   23 o   23.748   5.9339   5.7305   3.5277   5.1130   5.0729   6.3086   4.9090   23.033   8.4306   24.463   8.3529 -1.430492 11.86785 
1 1 1   16   12   24 o   29.410   5.3528   9.6911   3.5373   3.5050   5.0945   15.450   4.9154   21.173   8.2890   37.647   6.7751 -16.47478 10.70564 
1 1 1   16   12   25 o   43.075   4.1881   19.497   3.5997   18.127   5.1076   20.849   5.0742   41.489   6.1554   44.662   5.6807 -3.172932 8.376119 
1 1 1   16   12   26 o   41.152   4.4534   17.917   3.6622   17.174   5.1907   18.654   5.1678   40.247   6.4485   42.056   6.1439 -1.808678 8.906768 
1 1 1   16   12   27 o   39.984   4.6902   17.275   3.6572   16.086   5.2128   18.428   5.1323   38.204   7.0881   41.765   6.1443 -3.561691 9.380480 
1 1 1   16   12   28 o   51.540   3.5906   27.652   3.6942   26.522   5.3110   28.711   5.1419   50.446   5.2640   52.635   4.8845 -2.188694 7.181101 
1 1 1   16   12   29 o   21.906   5.8726   4.1015   3.6266   2.1037   5.1350   6.0896   5.1226   19.655   8.0972   24.156   8.5079 -4.501101 11.74513 
1 1 1   16   12   30 o   39.079   4.9054   16.880   3.6804   12.573   5.1768   21.281   5.2332   33.237   7.8945   44.922   5.8248 -11.68496 9.810801 
1 1 1   16   12   31 o   34.719   5.3383   13.770   3.7366   18.998   5.2566   8.4308   5.3124   42.229   6.2240   27.209   8.6749 15.01990 10.67669 
1 1 1   16   12   32 f   43.916   4.3139   20.506   3.7886   20.127   5.3172   20.896   5.3995   43.500   6.1118   44.333   6.0897 -0.8332329 8.627805 
1 1 1   16   12   33 o   44.255   4.4784   20.857   3.9489   23.215   5.6649   18.628   5.5078   46.806   6.0515   41.704   6.6033 5.101311 8.956805 
1 1 1   16   12   34 o   24.073   6.0668   5.2812   3.9904   9.5233   5.6335   1.0094   5.6532   28.812   8.8918   19.334   8.2560 9.478281 12.13367 
1 1 1   16   12   35 o   75.032   2.8274   57.731   4.2396   60.984   6.0690   54.631   5.9251   77.126   3.9345   72.939   4.0617 4.186707 5.654861 
1 1 1   16   12   36 o   56.860   3.6978   34.103   4.1442   40.607   5.8738   27.657   5.8478   62.548   4.6955   51.172   5.7139 11.37581 7.395684 
1 1 1   16   12   37 f   57.087   3.6910   34.201   4.2007   37.146   5.9340   31.244   5.9474   59.674   4.9720   54.499   5.4564 5.175304 7.381928 
1 1 1   16   12   38 o   31.957   6.3648   12.063   4.2783   13.913   6.0289   10.187   6.0721   34.442   8.7356   29.472   9.2591 4.969795 12.72955 
1 1 1   16   12   39 o   17.661   5.6953  -2.4991   4.4691  -1.5502   6.3377  -3.4376   6.3029   18.255   8.2266   17.068   7.8784 1.186972 11.39058 
1 1 1   16   12   40 o   17.959   5.8103  -2.7001   4.6917  -1.9935   6.6252  -3.4109   6.6450   18.355   8.3320   17.563   8.1003 0.7923927 11.62055 
1 1 1   16   12   41 o   37.850   6.8863   17.604   5.2347   18.921   6.8233   15.719   8.1611   40.208   8.7298   35.492   10.653 4.716118 13.77264 
1 1 1   16   12   42 o   31.671   7.7634   12.488   6.0055   12.951   8.7206   12.070   8.2826   32.107   11.121   31.236   10.836 0.8715878 15.52678 
1 1 1   16   12   43 o   61.754   6.8694   46.431   8.4488   49.033   12.639   44.329   11.360   62.925   10.043   60.583   9.3756 2.341248 13.73886 
1 1 1   16   12   44 o   24.363   11.004   0.0000   0.0000  ?   ?    1.6744   11.401  ?   ?    24.363   11.004      ?      ? 
1 1 1   16   12   45 o   55.308   10.526   47.552   11.830   51.822   17.924   44.255   15.748   56.798   15.394   53.818   14.360 2.980480 21.05234 
1 1 1   16   12   46 o   49.435   10.671   40.916   11.550   39.811   17.630   41.746   15.288   47.215   15.830   51.654   14.314 -4.438316 21.34141 
1 1 1   16   12   47 o   43.810   10.872   35.449   11.951   32.858   18.491   37.309   15.661   40.948   15.841   46.671   14.896 -5.722942 21.74459 
1 1 1   16   12   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   13    0 o   59.773   4.4049   38.188   5.0676   33.874   8.1795   40.876   6.4559   56.866   7.0969   62.681   5.2198 0.000000 0.000000 
1 1 1   16   13    1 o   57.242   3.2442   33.792   3.7136   33.809   5.2926   33.776   5.2120   57.243   4.6230   57.241   4.5527 0.1251221E-02 6.488344 
1 1 1   16   13    2 o   70.274   2.5966   50.386   3.6486   49.343   5.1734   51.418   5.1464   69.533   3.7201   71.016   3.6234 -1.483475 5.193154 
1 1 1   16   13    3 o   59.221   3.1627   36.127   3.7444   35.608   5.3458   36.626   5.2464   58.775   4.5477   59.668   4.3964 -0.8931122 6.325304 
1 1 1   16   13    4 o   53.858   3.2749   29.934   3.5238   28.184   4.9510   31.730   5.0164   52.223   4.7402   55.492   4.5199 -3.269264 6.549783 
1 1 1   16   13    5 o   58.573   3.2035   35.355   3.7515   36.532   5.3225   34.193   5.2884   59.565   4.4678   57.580   4.5922 1.985161 6.407007 
1 1 1   16   13    6 o   73.198   2.4916   54.551   3.6467   53.996   5.0911   55.137   5.2260   72.825   3.4954   73.570   3.5517 -0.7442780 4.983256 
1 1 1   16   13    7 f   63.653   3.0128   41.595   3.8349   40.573   5.3867   42.646   5.4607   62.851   4.2853   64.456   4.2360 -1.604893 6.025611 
1 1 1   16   13    8 o   45.254   3.8595   21.373   3.4930   21.129   4.9328   21.619   4.9469   44.986   5.4826   45.521   5.4336 -0.5355148 7.719007 
1 1 1   16   13    9 o   60.365   3.1745   37.518   3.8311   36.494   5.4318   38.532   5.4044   59.517   4.5633   61.214   4.4144 -1.697319 6.349028 
1 1 1   16   13   10 o   33.361   5.3818   12.475   3.5159   11.920   4.9895   13.023   4.9551   32.551   7.7623   34.172   7.4565 -1.620926 10.76352 
1 1 1   16   13   11 o   19.274   5.6122   1.0486   3.7072  -2.5506   5.3122   4.4659   5.1761   16.220   7.3888   22.328   8.4493 -6.108511 11.22431 
1 1 1   16   13   12 o   15.807   5.0877  -2.3981   3.5443  -2.0632   5.0254  -2.7296   4.9994   16.055   7.2754   15.559   7.1139 0.4956989 10.17544 
1 1 1   16   13   13 o   19.344   5.5927   0.9904   3.6465   4.8553   5.2877  -2.5144   5.0354   22.914   8.5703   15.774   7.1876 7.140156 11.18534 
1 1 1   16   13   14 o   60.307   3.1371   37.358   3.7837   37.376   5.3442   37.339   5.3578   60.325   4.4295   60.289   4.4434 0.3541946E-01 6.274137 
1 1 1   16   13   15 o   30.544   5.7396   10.424   3.6022   12.878   5.2828   8.2920   4.9246   33.831   7.9361   27.256   8.2939 6.575048 11.47911 
1 1 1   16   13   16 o   34.831   5.5188   13.615   3.7502   13.440   5.3808   13.780   5.2296   34.554   7.9469   35.108   7.6600 -0.5537910 11.03757 
1 1 1   16   13   17 o   18.637   5.6157   0.8234   3.6875   0.3988   5.2758   1.2290   5.1561   18.358   7.9110   18.916   7.9725 -0.5579510 11.23143 
1 1 1   16   13   18 o   19.171   5.6588   1.2611   3.6455   3.3046   5.3854  -0.4673   4.9528   21.224   8.4576   17.117   7.5204 4.107414 11.31753 
1 1 1   16   13   19 o   23.065   5.9777   4.9619   3.7047   2.7916   5.2319   7.1444   5.2466   20.491   8.2682   25.639   8.6354 -5.147945 11.95543 
1 1 1   16   13   20 o   24.189   6.0876   5.9563   3.7747   4.1664   5.4737   7.5795   5.2124   22.185   8.6111   26.194   8.6072 -4.009092 12.17515 
1 1 1   16   13   21 f   19.989   5.7677   2.3907   3.6470   2.9364   5.1786   1.8537   5.1371   20.556   8.2541   19.422   8.0582 1.133396 11.53533 
1 1 1   16   13   22 o   33.600   5.4644   12.621   3.8453   18.787   5.5355   6.8700   5.3457   41.936   6.5999   25.264   8.7109 16.67192 10.92883 
1 1 1   16   13   23 o   28.581   6.1453   9.3533   3.8219   8.7333   5.2958   10.027   5.5211   27.685   8.6369   29.477   8.7444 -1.792030 12.29066 
1 1 1   16   13   24 o   48.978   3.9691   25.167   3.8739   28.308   5.6473   22.376   5.3240   51.930   5.4374   46.026   5.7837 5.903496 7.938292 
1 1 1   16   13   25 o   38.320   5.1291   16.363   3.7841   17.651   5.4874   15.195   5.2252   39.836   7.1469   36.804   7.3588 3.031971 10.25819 
1 1 1   16   13   26 o   58.836   3.4349   35.931   4.0373   38.391   5.8198   33.649   5.6055   60.808   4.7854   56.864   4.9288 3.943081 6.869754 
1 1 1   16   13   27 o   30.110   6.2372   10.484   3.9938   10.823   5.7426   10.168   5.5581   30.538   8.8755   29.682   8.7657 0.8561001 12.47443 
1 1 1   16   13   28 o   51.765   3.9402   28.155   4.0688   27.288   5.9071   28.938   5.6126   50.904   5.8022   52.627   5.3325 -1.722542 7.880376 
1 1 1   16   13   29 o   34.017   5.9152   13.171   4.0396   16.869   5.9600   10.028   5.4941   38.555   7.9973   29.480   8.7180 9.074560 11.83047 
1 1 1   16   13   30 o   38.593   5.3856   16.975   4.0352   13.059   5.8781   20.466   5.5494   33.421   8.7076   43.765   6.3400 -10.34473 10.77116 
1 1 1   16   13   31 o   24.250   6.3297   5.6156   4.1461   8.4561   6.1052   3.1842   5.6484   27.320   9.3152   21.181   8.5725 6.139137 12.65942 
1 1 1   16   13   32 o   21.428   5.9084   2.4355   4.0669  -2.7879   5.7599   7.6283   5.7430   16.651   7.6226   26.205   9.0295 -9.554207 11.81677 
1 1 1   16   13   33 o   23.784   6.4114   5.4121   4.2362   5.9598   6.0997   4.9017   5.8877   24.434   9.1918   23.133   8.9407 1.301424 12.82288 
1 1 1   16   13   34 o   23.298   6.3422   4.8673   4.2429   2.8414   5.9572   6.9530   6.0446   21.146   8.7181   25.451   9.2137 -4.304422 12.68449 
1 1 1   16   13   35 f   29.231   6.6698   10.098   4.4520   9.2895   6.4170   10.848   6.1817   28.264   9.5501   30.198   9.3134 -1.934532 13.33958 
1 1 1   16   13   36 o   21.694   6.4026   2.7063   4.6456   1.8334   6.6366   3.5449   6.5051   21.048   8.9651   22.341   9.1434 -1.293365 12.80529 
1 1 1   16   13   37 o   22.385   6.4799   3.1072   4.7988  -0.3698   6.8808   6.4000   6.6961   19.678   8.7319   25.093   9.5764 -5.414896 12.95971 
1 1 1   16   13   38 o   20.611   6.7663  -4.9039   6.6974  -9.7577   8.8666   1.5450   10.220   17.458   8.4299   23.764   10.586 -6.305775 13.53251 
1 1 1   16   13   39 o   28.091   8.2402   7.8704   7.7151   14.524   11.669   2.7026   10.284   32.096   12.549   24.086   10.683 8.010267 16.48050 
1 1 1   16   13   40 o   28.586   8.3260   8.9377   7.7400   12.493   11.226   5.7160   10.686   30.928   12.246   26.245   11.284 4.682867 16.65203 
1 1 1   16   13   41 o   31.258   8.5351   12.680   7.8788   7.4150   11.755   16.975   10.617   27.821   11.893   34.695   12.245 -6.874775 17.07028 
1 1 1   16   13   42 o   31.153   9.1487   11.792   10.238  -0.4476   15.475   21.320   13.653   25.799   12.074   36.506   13.748 -10.70728 18.29740 
1 1 1   16   13   43 o   32.138   9.7727   15.185   11.282   16.576   17.009   14.093   15.074   32.767   14.164   31.509   13.469 1.258738 19.54532 
1 1 1   16   13   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   14    0 o   31.158   8.6250   14.617   5.1887   13.029   8.4373   15.583   6.5800   28.165   13.323   34.152   10.957 0.000000 0.000000 
1 1 1   16   14    1 o   36.981   4.9560   15.092   3.5305   15.851   4.9965   14.335   4.9893   38.012   6.8196   35.951   7.1931 2.060925 9.912014 
1 1 1   16   14    2 o   40.888   4.6369   18.049   3.6835   20.349   5.2485   15.816   5.1709   43.929   5.9738   37.847   7.0935 6.082600 9.273860 
1 1 1   16   14    3 o   43.031   4.1134   19.502   3.5338   18.401   5.0297   20.575   4.9660   41.753   6.0231   44.308   5.6039 -2.555004 8.226864 
1 1 1   16   14    4 o   47.114   3.8810   23.160   3.6516   24.908   5.3124   21.595   5.0277   48.813   5.4416   45.416   5.5351 3.396282 7.761998 
1 1 1   16   14    5 o   34.890   5.1516   13.478   3.5463   16.302   5.0274   10.682   5.0032   39.155   6.4198   30.626   8.0587 8.529762 10.30322 
1 1 1   16   14    6 o   32.067   5.4619   11.483   3.5658   16.265   5.2320   7.3343   4.8727   38.386   7.0808   25.747   8.3181 12.63852 10.92379 
1 1 1   16   14    7 o   31.887   5.6239   11.565   3.5760   11.628   4.9601   11.497   5.1605   32.032   7.8034   31.742   8.1006 0.2906799 11.24781 
1 1 1   16   14    8 o   53.409   3.3770   29.539   3.6006   29.540   5.2514   29.538   4.9463   53.353   4.9213   53.464   4.6257 -0.1113358 6.754038 
1 1 1   16   14    9 o   29.842   5.8348   10.202   3.6026   10.592   5.0160   9.7873   5.1776   30.451   8.0949   29.232   8.4056 1.219406 11.66967 
1 1 1   16   14   10 f   26.913   5.9637   8.1704   3.5611   8.1658   5.2453   8.1743   4.8501   26.927   8.6235   26.898   8.2402 0.2828407E-01 11.92749 
1 1 1   16   14   11 o   52.205   3.5074   28.359   3.6593   27.370   5.2012   29.329   5.1494   51.256   5.0737   53.153   4.8440 -1.896519 7.014738 
1 1 1   16   14   12 o   57.082   3.2492   33.595   3.6986   37.395   5.3990   30.235   5.0771   60.157   4.4874   54.008   4.7004 6.149536 6.498480 
1 1 1   16   14   13 o   53.912   3.3697   30.039   3.6229   33.371   5.3108   27.140   4.9547   56.730   4.6808   51.094   4.8487 5.636051 6.739385 
1 1 1   16   14   14 o   37.331   5.1148   15.514   3.7173   19.506   5.3230   11.714   5.1935   42.775   6.2220   31.886   8.1199 10.88870 10.22969 
1 1 1   16   14   15 o   63.839   2.9104   41.894   3.7105   42.638   5.4145   41.236   5.0949   64.331   4.2083   63.346   4.0215 0.9851646 5.820801 
1 1 1   16   14   16 o   66.291   2.8426   45.002   3.7629   47.913   5.5067   42.452   5.1538   68.291   4.0318   64.291   4.0082 3.999779 5.685104 
1 1 1   16   14   17 f   71.487   2.7288   52.453   3.8918   48.644   5.5304   56.190   5.4777   68.839   4.0169   74.134   3.6945 -5.294441 5.457510 
1 1 1   16   14   18 o   33.015   5.6049   12.337   3.6511   13.558   5.4018   11.309   4.9539   34.514   7.9790   31.516   7.8738 2.998161 11.20989 
1 1 1   16   14   19 o   32.939   5.6155   12.281   3.6610   13.972   5.3468   10.788   5.0233   35.142   7.8122   30.737   8.0688 4.405478 11.23105 
1 1 1   16   14   20 o   27.279   6.1271   8.3258   3.7807   9.8853   5.4774   6.9067   5.2249   29.317   8.7124   25.240   8.6175 4.076996 12.25425 
1 1 1   16   14   21 o   22.646   5.9795   4.5851   3.7152   6.9538   5.4571   2.5386   5.0723   25.352   8.7954   19.941   8.1030 5.410679 11.95895 
1 1 1   16   14   22 o   40.300   4.8277   17.593   3.7797   20.752   5.5887   14.930   5.1312   44.076   6.3398   36.524   7.2824 7.551849 9.655397 
1 1 1   16   14   23 o   29.911   6.0430   10.398   3.8061   11.373   5.4073   9.4410   5.3584   31.266   8.4473   28.556   8.6439 2.709467 12.08608 
1 1 1   16   14   24 o   18.796   5.7100   0.7802   3.8727  -0.0805   5.6459   1.5449   5.3221   18.346   8.0451   19.245   8.1050 -0.8987331 11.41993 
1 1 1   16   14   25 o   37.778   5.1794   16.083   3.8020   12.958   5.5062   18.930   5.2563   33.451   8.2671   42.105   6.2420 -8.653931 10.35888 
1 1 1   16   14   26 o   60.949   3.3028   38.110   3.9981   44.869   6.0093   32.742   5.3553   65.789   4.5672   56.108   4.7723 9.680126 6.605565 
1 1 1   16   14   27 o   38.642   5.0985   16.537   3.8549   18.232   5.5340   14.939   5.3729   41.051   6.7405   36.234   7.6514 4.816185 10.19701 
1 1 1   16   14   28 o   36.301   5.5166   14.918   3.9868   19.195   5.7614   10.989   5.5226   42.033   6.8534   30.569   8.6464 11.46374 11.03310 
1 1 1   16   14   29 o   16.980   5.4094  -1.7353   3.9062  -0.1221   5.5017  -3.3752   5.5469   18.054   7.9292   15.905   7.3604 2.149667 10.81885 
1 1 1   16   14   30 o   39.165   5.2184   17.065   3.9764   21.176   5.7874   13.389   5.4729   44.332   6.5273   33.998   8.1438 10.33454 10.43680 
1 1 1   16   14   31 o   27.486   6.2756   8.5958   4.0578   11.627   5.8055   5.7005   5.6740   31.252   8.8733   23.720   8.8767 7.531626 12.55111 
1 1 1   16   14   32 o   21.430   6.5263   1.9248   5.1252   3.8611   6.6711  -0.8644   8.0067   22.416   9.2310   20.444   9.2282 1.972128 13.05258 
1 1 1   16   14   33 o   60.791   5.2498   41.541   6.2978   51.293   9.3542   33.456   8.5174   67.747   6.9038   53.834   7.9107 13.91233 10.49962 
1 1 1   16   14   34 o   31.801   7.7310   13.131   6.2529   7.8382   8.8164   18.488   8.8698   26.711   10.752   36.892   11.112 -10.18042 15.46202 
1 1 1   16   14   35 o   28.278   7.8074   9.4348   6.3784   9.5248   9.2379   9.3528   8.8176   28.405   11.153   28.150   10.929 0.2542915 15.61487 
1 1 1   16   14   36 o   35.485   8.1692   17.363   6.7047   15.219   9.5109   19.481   9.4531   33.334   11.607   37.637   11.499 -4.302921 16.33840 
1 1 1   16   14   37 o   22.695   7.0606  -0.7633   6.7380   8.8535   9.6508  -9.9095   9.4117   27.574   11.187   17.816   8.6175 9.757772 14.12116 
1 1 1   16   14   38 o   25.934   7.9812   4.9059   7.7588   0.7144   10.344   10.296   11.731   22.923   10.407   28.944   12.103 -6.020506 15.96243 
1 1 1   16   14   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   15    0 o   18.139   7.9005   4.0041   5.2839   3.7046   8.9617   4.1638   6.5419   18.689   11.747   17.589   10.568 0.000000 0.000000 
1 1 1   16   15    1 o   25.991   5.6998   6.9532   3.6834   12.183   5.2248   1.7854   5.1936   32.615   8.0485   19.367   8.0729 13.24799 11.39958 
1 1 1   16   15    2 o   22.716   6.0012   4.7098   3.7578   2.6388   5.2907   6.8182   5.3383   20.308   8.2677   25.124   8.7008 -4.815298 12.00247 
1 1 1   16   15    3 o   40.449   4.5914   17.481   3.7119   16.661   5.1648   18.357   5.3385   39.447   6.5464   41.451   6.4396 -2.003254 9.182771 
1 1 1   16   15    4 o   35.664   5.3060   14.292   3.7532   18.921   5.3623   9.8467   5.2549   42.105   6.3678   29.224   8.4892 12.88062 10.61205 
1 1 1   16   15    5 o   35.052   5.3903   13.969   3.7562   17.034   5.1890   10.596   5.4443   39.885   6.5050   30.219   8.5969 9.666077 10.78055 
1 1 1   16   15    6 o   30.173   5.9706   10.506   3.7497   11.562   5.4100   9.5305   5.2018   31.585   8.4117   28.761   8.4757 2.823074 11.94124 
1 1 1   16   15    7 o   60.005   3.2255   37.503   3.8406   42.165   5.3850   32.677   5.4791   63.976   4.2086   56.034   4.8891 7.941868 6.451000 
1 1 1   16   15    8 f   31.856   5.5527   11.486   3.7077   17.150   5.4033   6.4449   5.0971   39.248   7.1480   24.463   8.4991 14.78537 11.10532 
1 1 1   16   15    9 o   43.778   4.1446   20.333   3.6231   21.303   5.0822   19.330   5.1664   44.927   5.6561   42.630   6.0596 2.296810 8.289174 
1 1 1   16   15   10 o   37.109   5.0301   15.230   3.6532   13.741   5.1688   16.717   5.1640   34.778   7.6388   39.441   6.5466 -4.662811 10.06026 
1 1 1   16   15   11 o   66.095   2.7805   44.876   3.6742   46.071   5.1843   43.671   5.2078   67.006   3.8685   65.183   3.9948 1.823868 5.560939 
1 1 1   16   15   12 o   43.866   4.4547   20.931   3.7303   25.716   5.3197   16.302   5.2322   49.480   5.3756   38.252   7.1050 11.22756 8.909446 
1 1 1   16   15   13 o   78.826   2.4403   63.429   3.8448   63.276   5.5299   63.573   5.3494   78.705   3.5131   78.948   3.3879 -0.2424240 4.880549 
1 1 1   16   15   14 o   54.758   3.6831   31.265   3.9812   32.255   6.1793   30.563   5.2057   55.310   5.5861   54.206   4.8017 1.103680 7.366193 
1 1 1   16   15   15 o   93.008   2.2109   87.944   4.1091   93.074   5.8777   83.039   5.7468   95.687   3.0713   90.329   3.1810 5.358673 4.421740 
1 1 1   16   15   16 o   44.563   4.6581   21.761   3.7881   32.731   5.6161   12.604   5.1311   55.975   5.0166   33.151   7.8502 22.82403 9.316208 
1 1 1   16   15   17 o   43.022   4.3720   19.689   3.7360   23.034   5.4707   16.765   5.1142   46.566   5.8741   39.479   6.4772 7.087410 8.744046 
1 1 1   16   15   18 f   35.953   5.4408   14.652   3.7913   16.488   5.5818   13.080   5.1658   38.143   7.5863   33.763   7.8010 4.379776 10.88155 
1 1 1   16   15   19 o   44.929   4.1854   21.319   3.7081   26.552   5.4874   16.921   5.0306   50.165   5.4694   39.693   6.3369 10.47186 8.370786 
1 1 1   16   15   20 o   25.653   6.0794   7.3613   3.6642   7.7493   5.4569   7.0427   4.9448   26.190   8.8068   25.115   8.3833 1.075066 12.15889 
1 1 1   16   15   21 f   31.768   5.7607   11.600   3.7030   14.044   5.4325   9.4787   5.0610   34.947   7.9495   28.589   8.3396 6.357750 11.52141 
1 1 1   16   15   22 o   26.922   5.7631   8.1079   3.6904   3.4631   5.3289   12.388   5.1156   21.058   8.4062   32.786   7.8861 -11.72859 11.52625 
1 1 1   16   15   23 o   26.638   6.5891   8.0264   4.3821   9.6696   6.0886   6.2604   6.3120   28.584   9.3025   24.692   9.3344 3.892355 13.17827 
1 1 1   16   15   24 o   24.766   6.5284   6.5275   4.3384   5.4995   5.8827   7.7535   6.4239   23.401   8.9628   26.132   9.4946 -2.730751 13.05676 
1 1 1   16   15   25 o   55.741   4.6228   34.130   5.0660   42.489   7.4027   26.767   6.9478   62.617   5.9110   48.865   7.1092 13.75239 9.245561 
1 1 1   16   15   26 o   28.392   6.9930   10.014   4.9908   12.693   6.9800   7.2119   7.1388   31.362   9.9380   25.423   9.8410 5.939270 13.98603 
1 1 1   16   15   27 f   35.250   6.9688   15.964   5.1565   13.579   7.3584   18.265   7.2281   32.362   10.198   38.137   9.5005 -5.775768 13.93757 
1 1 1   16   15   28 o   24.300   6.7621   5.4323   5.0211   9.0812   7.0815   1.7431   7.1203   27.534   9.9722   21.066   9.1355 6.467793 13.52416 
1 1 1   16   15   29 o   28.832   7.1745   10.255   5.1735   12.087   7.4069   8.5110   7.2292   30.736   10.260   26.928   10.031 3.808283 14.34898 
1 1 1   16   15   30 o   65.229   4.2271   46.407   5.5003   43.505   7.8535   49.200   7.7059   62.991   6.2338   67.466   5.7109 -4.474701 8.454239 
1 1 1   16   15   31 o   18.034   5.9659  -4.4832   5.4316  -7.4563   7.6239  -1.4188   7.7403   16.565   7.9538   19.504   8.8940 -2.939579 11.93174 
1 1 1   16   15   32 o   27.568   7.3110   5.2340   6.7709   19.352   9.6091  -8.6882   9.5423   36.811   11.660   18.325   8.8230 18.48659 14.62191 
1 1 1   16   15   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   16   16    0 o   33.539   8.4998   15.863   5.2498   19.689   7.9661   12.926   6.9799   38.149   11.936   28.929   12.104 0.000000 0.000000 
1 1 1   16   16    1 o   84.373   2.2703   72.489   3.8281   76.572   5.4775   68.591   5.3522   86.719   3.1582   82.027   3.2625 4.692757 4.540691 
1 1 1   16   16    2 o   52.852   3.3524   29.191   3.5270   26.469   5.0406   31.802   4.9368   50.307   5.0099   55.397   4.4559 -5.090630 6.704765 
1 1 1   16   16    3 o   69.891   2.6401   50.073   3.6883   52.457   5.2722   47.789   5.1615   71.542   3.6847   68.241   3.7819 3.300987 5.280114 
1 1 1   16   16    4 o   51.728   3.4511   27.966   3.5654   26.780   5.0940   29.104   4.9920   50.582   5.0353   52.873   4.7207 -2.291504 6.902185 
1 1 1   16   16    5 o   42.114   4.5451   19.454   3.5844   26.511   5.2161   13.139   4.9340   50.247   5.1905   33.982   7.4627 16.26496 9.090246 
1 1 1   16   16    6 o   48.744   3.8293   25.258   3.6956   28.581   5.1599   21.759   5.2956   52.277   4.9351   45.211   5.8566 7.066097 7.658676 
1 1 1   16   16    7 o   32.491   5.6009   12.239   3.6104   12.867   5.0795   11.597   5.1328   33.436   7.7421   31.545   8.0957 1.891199 11.20185 
1 1 1   16   16    8 o   22.287   5.9395   4.8233   3.6228   4.0818   5.1388   5.5560   5.1081   21.429   8.3382   23.146   8.4609 -1.717012 11.87909 
1 1 1   16   16    9 o   25.601   6.1451   7.4118   3.7775   6.1988   5.2608   8.7030   5.4274   23.963   8.6034   27.239   8.7768 -3.276497 12.29025 
1 1 1   16   16   10 o   22.146   6.2713   3.1912   4.3853   7.6186   6.5691  -0.3680   5.8898   26.059   9.5882   18.232   8.0860 7.826525 12.54263 
1 1 1   16   16   11 o   24.220   6.3899   5.8094   4.3470   2.3839   6.0770   9.3990   6.2207   20.534   8.6549   27.906   9.4029 -7.371698 12.77972 
1 1 1   16   16   12 o   35.511   6.1230   15.255   4.3305   17.786   6.2766   12.956   5.9826   38.574   8.3707   32.447   8.9386 6.126793 12.24608 
1 1 1   16   16   13 o   28.389   6.5368   9.8978   4.2598   8.7465   5.8300   11.216   6.2392   26.876   9.1029   29.902   9.3839 -3.026751 13.07362 
1 1 1   16   16   14 o   55.347   4.1136   33.188   4.5517   32.110   6.3380   34.336   6.5409   54.415   5.8238   56.279   5.8111 -1.864002 8.227112 
1 1 1   16   16   15 o   44.480   5.0564   22.282   4.4979   22.232   6.3267   22.334   6.3959   44.453   7.1163   44.507   7.1853 -0.5385590E-01 10.11283 
1 1 1   16   16   16 o   67.219   3.6573   48.087   4.9155   49.571   6.9948   46.639   6.9092   68.283   5.1219   66.155   5.2219 2.127838 7.314568 
1 1 1   16   16   17 o   39.932   6.2317   19.327   4.8429   19.274   6.7843   19.381   6.9153   39.934   8.7346   39.931   8.8906 0.3086090E-02 12.46341 
1 1 1   16   16   18 o   25.294   6.7249   6.7405   4.7650   9.9308   6.7963   3.6559   6.6827   28.442   9.8205   22.147   9.1899 6.294815 13.44977 
1 1 1   16   16   19 o   63.007   3.9120   42.529   4.9291   42.538   7.0228   42.520   6.9199   62.981   5.5754   63.033   5.4892 -0.5198288E-01 7.824059 
1 1 1   16   16   20 o   29.596   6.8317   10.726   4.7995   7.2019   6.6132   14.648   6.9763   25.318   9.5594   33.874   9.7624 -8.555958 13.66331 
1 1 1   16   16   21 o   66.185   3.8591   47.117   5.0914   51.645   7.2452   42.700   7.1563   69.533   5.2099   62.836   5.6944 6.697083 7.718138 
1 1 1   16   16   22 o   29.752   6.4557   10.711   4.8064   17.665   6.7355   3.4953   6.8609   37.616   9.0496   21.887   9.2093 15.72949 12.91146 
1 1 1   16   16   23 o   41.216   6.3405   21.127   5.0900   23.726   7.1563   18.466   7.2412   44.408   8.3641   38.024   9.5314 6.383179 12.68095 
1 1 1   16   16   24 o   38.520   7.4941   19.941   6.1532   14.474   8.5748   25.744   8.8350   32.472   11.040   44.568   10.138 -12.09563 14.98820 
1 1 1   16   16   25 o   40.488   10.556   0.0000   0.0000  ?   ?    21.794   8.6348  ?   ?    40.488   10.556      ?      ? 
1 1 1   16   17    0 o   36.543   9.0696   19.679   7.5665   35.841   11.518   7.4070   10.036   52.029   12.795   21.056   12.857 0.000000 0.000000 
1 1 1   16   17    1 o   21.642   6.5272   2.3369   5.1365   6.0199   7.3049  -1.2649   7.2239   24.281   9.7811   19.003   8.6457 5.277943 13.05445 
1 1 1   16   17    2 o   14.569   5.0617 -12.3066   5.1980  -8.0424   6.9811 -17.6120   7.7869   15.462   7.4689   13.676   6.8337 1.786469 10.12347 
1 1 1   16   17    3 o   13.506   4.7594 -15.4013   5.0878 -11.8351   7.1680 -19.0223   7.2228   14.415   7.1005   12.597   6.3394 1.818504 9.518718 
1 1 1   16   17    4 f   15.977   5.4237  -8.0463   5.1437  -3.6830   6.9254 -13.4148   7.6817   17.319   8.0948   14.636   7.2208 2.682375 10.84737 
1 1 1   16   17    5 o   19.538   6.2529  -1.4329   5.3721   2.2678   7.6139  -5.1015   7.5808   21.602   9.4085   17.475   8.2386 4.127136 12.50572 
1 1 1   16   17    6 o   15.773   5.3870  -8.5268   5.1279 -11.1037   7.1129  -5.7381   7.3995   14.577   7.1527   16.969   8.0572 -2.391206 10.77409 
1 1 1   16   17    7 o   17.398   5.8403  -5.9108   5.5157  -5.0681   7.5933  -6.8521   8.0252   17.506   8.2512   17.290   8.2678 0.2163143 11.68064 
1 1 1   16   17    8 f   20.986   6.8125  -6.6344   7.2956   6.2833   9.9227 -21.8340   10.764   25.804   10.976   16.169   8.0732 9.634554 13.62504 
1 1 1   16   17    9 o   26.059   7.7997   6.0359   7.3182   10.657   9.8426   0.3234   10.944   28.904   11.460   23.214   10.583 5.690058 15.59936 
1 1 1   16   17   10 o   21.792   7.1303  -1.8701   7.2897  -1.8818   9.6291  -1.8544   11.157   21.147   9.7523   22.437   10.405 -1.290775 14.26057 
1 1 1   16   17   11 o   18.717   6.3726 -10.7939   7.3308  -3.1603   9.6224 -21.3535   11.317   20.579   9.5889   16.854   8.3959 3.725100 12.74514 
1 1 1   16   17   12 o   25.979   7.8376   3.8343   7.5308  -3.9591   10.103   13.579   11.297   20.695   9.6981   31.264   12.315 -10.56881 15.67528 
1 1 1   16   17   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0    0 o   46.129   7.5240   25.420   5.8977   29.928   7.7807   19.332   9.0419   53.886   7.3327   38.373   13.141 0.000000 0.000000 
1 1 1   17    0    1 o   25.948   7.4476   9.8214   3.9716   11.584   5.1589   7.2571   6.2228   30.001   9.7521   21.895   11.259 0.000000 0.000000 
1 1 1   17    0    2 o   61.478   3.5968   40.017   4.1794   44.529   5.4259   33.435   6.5537   66.230   4.1293   56.726   5.8902 0.000000 0.000000 
1 1 1   17    0    3 o   65.440   3.2633   44.111   4.1321   46.108   5.3901   41.264   6.4349   67.431   4.0266   63.449   5.1365 0.000000 0.000000 
1 1 1   17    0    4 o  142.484   2.1990  202.694   6.2228  194.827   8.2947  212.823   9.4116  139.354   2.9792  145.615   3.2352 0.000000 0.000000 
1 1 1   17    0    5 o  121.378   2.7361  146.639   6.3824  154.146   10.677  142.464   7.9616  123.682   4.3278  119.075   3.3490 0.000000 0.000000 
1 1 1   17    0    6 o   95.382   2.9788   91.545   5.5844   93.755   8.6682   89.978   7.3016   96.299   4.5220   94.466   3.8789 0.000000 0.000000 
1 1 1   17    0    7 o  130.318   2.1960  170.376   5.6751  169.648   7.5771  171.308   8.5652  130.030   2.9169  130.607   3.2836 0.000000 0.000000 
1 1 1   17    0    8 o   69.289   3.6657   48.747   4.9345   50.901   7.8074   47.314   6.3675   70.444   5.6113   68.135   4.7185 0.000000 0.000000 
1 1 1   17    0    9 o   84.533   2.7373   72.171   4.5281   72.276   5.8904   72.019   7.0797   84.684   3.4907   84.382   4.2174 0.000000 0.000000 
1 1 1   17    0   10 o   50.969   4.8724   29.202   4.2539   34.502   5.5291   21.514   6.6591   57.992   4.8320   43.947   8.4624 0.000000 0.000000 
1 1 1   17    0   11 o   19.614   7.1096   5.6247   3.9172   8.1288   4.9799   1.5610   6.3440   23.616   10.264   15.612   9.8408 0.000000 0.000000 
1 1 1   17    0   12 o   37.267   6.2283   16.221   3.9548   16.402   5.1202   15.953   6.2267   38.373   7.4684   36.161   9.9694 0.000000 0.000000 
1 1 1   17    0   13 o   39.797   6.1185   18.622   4.0865   21.122   5.2767   14.875   6.4593   45.529   5.7373   34.065   10.809 0.000000 0.000000 
1 1 1   17    0   14 o   50.364   4.3449   27.124   4.0550   29.327   5.2142   23.753   6.4504   53.314   4.9706   47.413   7.1278 0.000000 0.000000 
1 1 1   17    0   15 o   67.772   3.4046   48.161   4.3922   52.744   5.6868   41.384   6.9147   72.161   3.9656   63.383   5.5352 0.000000 0.000000 
1 1 1   17    0   16 o   42.756   5.4894   21.072   3.9005   23.320   4.9486   17.384   6.3382   47.240   5.3561   38.271   9.5836 0.000000 0.000000 
1 1 1   17    0   17 o  134.369   2.2669  181.002   6.0303  178.959   7.9918  183.704   9.1892  133.525   2.9960  135.214   3.4028 0.000000 0.000000 
1 1 1   17    0   18 o   61.293   4.0569   38.857   4.8908   38.396   6.9599   39.307   6.8743   60.898   5.8124   61.688   5.6612 0.000000 0.000000 
1 1 1   17    0   19 o  108.706   2.3894  119.502   5.0689  122.081   6.5593  115.680   7.9866  110.244   2.9797  107.168   3.7361 0.000000 0.000000 
1 1 1   17    0   20 f   24.788   6.9928   9.2411   3.8339   11.883   4.8141   4.6602   6.3393   30.996   8.9612   18.579   10.737 0.000000 0.000000 
1 1 1   17    0   21 o   13.310   6.2831  -1.1962   4.2186  -1.5410   5.3235  -0.6142   6.9163   12.064   8.1000   14.556   9.6073 0.000000 0.000000 
1 1 1   17    0   22 f   36.113   6.7268   16.429   4.1155   18.401   5.2254   13.208   6.6790   41.350   6.7901   30.876   11.614 0.000000 0.000000 
1 1 1   17    0   23 o   11.763   5.6877  -2.6891   3.9841  -1.4754   5.0250  -4.7435   6.5375   11.701   7.8607   11.825   8.2226 0.000000 0.000000 
1 1 1   17    0   24 o   17.658   7.2312   4.1973   4.0546   4.6142   5.2122   3.5584   6.4526   17.865   9.9551   17.450   10.491 0.000000 0.000000 
1 1 1   17    0   25 o   13.187   6.2177  -0.9661   4.1302  -0.7953   5.2217  -1.2516   6.7505   12.431   8.2585   13.944   9.2972 0.000000 0.000000 
1 1 1   17    0   26 f   22.876   7.5799   8.0832   4.0299   9.3910   5.0295   5.7379   6.7355   25.817   10.181   19.934   11.233 0.000000 0.000000 
1 1 1   17    0   27 o   71.603   3.1466   53.229   4.3304   57.163   5.6194   47.476   6.7949   75.147   3.7589   68.059   5.0472 0.000000 0.000000 
1 1 1   17    0   28 o   46.668   5.9083   26.254   4.3724   31.378   5.5812   18.113   7.0351   55.050   5.1533   38.286   10.634 0.000000 0.000000 
1 1 1   17    0   29 o   53.720   4.0431   28.890   4.1383   25.046   5.1640   35.790   6.9184   48.915   5.3927   58.524   6.0254 0.000000 0.000000 
1 1 1   17    0   30 o   15.005   6.7441   1.3827   4.2504   2.2668   5.3553  -0.1223   6.9872   15.154   9.3218   14.857   9.7486 0.000000 0.000000 
1 1 1   17    0   31 o   12.983   6.1895  -1.7029   4.2907  -1.7395   5.3839  -1.6393   7.1032   11.948   8.0598   14.019   9.3958 0.000000 0.000000 
1 1 1   17    0   32 o   23.972   7.3694   6.6568   4.2360   1.7041   5.3380   15.079   6.9612   14.568   9.1209   33.377   11.578 0.000000 0.000000 
1 1 1   17    0   33 o   18.905   7.6802   4.5553   4.4784   2.7934   5.6911   7.4207   7.2578   15.936   9.7076   21.874   11.904 0.000000 0.000000 
1 1 1   17    0   34 o   20.468   7.1184   6.0353   4.2113   10.082   5.4156  -0.1548   6.6981   26.472   10.593   14.464   9.5122 0.000000 0.000000 
1 1 1   17    0   35 o   46.878   6.2645   27.416   4.5945   34.826   5.9951   16.869   7.1522   57.904   5.2584   35.852   11.372 0.000000 0.000000 
1 1 1   17    0   36 o   18.234   7.0934   4.1259   4.3874   8.1976   5.5854  -2.4342   7.0896   22.986   10.844   13.481   9.1479 0.000000 0.000000 
1 1 1   17    0   37 o   19.978   7.8301   6.1071   4.5908   7.1652   5.9371   4.5338   7.2398   21.300   10.988   18.656   11.159 0.000000 0.000000 
1 1 1   17    0   38 o   22.042   8.0566   7.7549   4.6225   8.9498   6.0329   6.0559   7.1938   23.940   11.272   20.144   11.514 0.000000 0.000000 
1 1 1   17    0   39 o   17.486   6.7488   0.7697   4.6440   9.5724   6.0898 -11.4631   7.1789   24.879   11.347   10.093   7.3097 0.000000 0.000000 
1 1 1   17    0   40 o   68.558   3.6481   48.779   4.8826   49.978   6.4722   47.194   7.4381   69.753   4.6823   67.363   5.5956 0.000000 0.000000 
1 1 1   17    0   41 o   23.199   7.6265   6.1161   4.6829   0.1349   6.0285   15.216   7.4361   13.852   9.0753   32.546   12.259 0.000000 0.000000 
1 1 1   17    0   42 o   17.488   7.5043   3.5401   4.6834   2.4250   6.0765   5.1717   7.3505   15.755   9.8118   19.221   11.357 0.000000 0.000000 
1 1 1   17    0   43 o   28.454   7.5072   9.9548   4.6722   3.8614   5.9094   20.115   7.6307   17.050   10.134   39.857   11.079 0.000000 0.000000 
1 1 1   17    0   44 o   12.498   6.0431  -2.5838   4.4957  -1.3605   5.7121  -4.5750   7.2878   12.452   8.3700   12.544   8.7190 0.000000 0.000000 
1 1 1   17    0   45 o   45.600   6.3462   25.330   4.6949   28.560   5.9352   19.929   7.6743   51.856   5.8511   39.344   11.263 0.000000 0.000000 
1 1 1   17    0   46 o   15.992   6.8110   2.4615   4.3237   5.6676   5.3155  -3.8074   7.4328   18.957   10.225   13.027   9.0010 0.000000 0.000000 
1 1 1   17    0   47 o   16.489   7.0176   2.7977   4.5163   5.8346   5.5352  -3.2505   7.8114   19.260   10.420   13.718   9.4021 0.000000 0.000000 
1 1 1   17    0   48 o   32.596   7.8643   13.386   4.3487   11.208   5.2352   18.232   7.8104   28.548   10.105   36.645   12.053 0.000000 0.000000 
1 1 1   17    0   49 o   18.332   7.6008   4.7003   4.3989   4.2758   5.4106   5.5279   7.5549   17.141   9.9136   19.523   11.524 0.000000 0.000000 
1 1 1   17    0   50 o   65.242   3.9660   45.792   4.7829   48.829   5.9751   40.376   7.9798   68.969   4.3678   61.515   6.6212 0.000000 0.000000 
1 1 1   17    0   51 o   17.160   7.4133   3.2447   4.5164   1.9599   5.6096   5.6122   7.6148   14.799   9.2988   19.521   11.548 0.000000 0.000000 
1 1 1   17    0   52 o   14.872   6.8804  -1.1245   4.8005  -4.6236   6.0976   4.5799   7.7855   11.102   7.7734   18.641   11.355 0.000000 0.000000 
1 1 1   17    0   53 o   20.298   7.9212   3.7635   5.0508  -1.4550   6.3870   12.474   8.2519   13.115   8.8262   27.481   13.156 0.000000 0.000000 
1 1 1   17    0   54 o   14.753   6.9910  -0.9642   5.3389  -1.6218   6.8130   0.0821   8.5943   13.440   9.0665   16.066   10.644 0.000000 0.000000 
1 1 1   17    0   55 o   42.498   8.0918   24.213   6.4505   35.458   9.2652   13.635   8.9859   56.633   8.5958   28.362   13.712 0.000000 0.000000 
1 1 1   17    0   56 o   57.630   7.2455   38.422   7.5953   37.573   10.359   39.409   11.169   57.244   9.8426   58.016   10.635 0.000000 0.000000 
1 1 1   17    0   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0   58 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0   59 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0   60 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0   61 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0   62 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    0   63 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    1    0 o   57.721   3.8621   34.393   4.3134   34.317   5.6260   34.501   6.7185   57.813   4.9348   57.630   5.9424 0.000000 0.000000 
1 1 1   17    1    1 o   90.730   1.8054   82.421   3.2736   78.981   4.5263   86.195   4.7403   88.748   2.5501   92.712   2.5564 -3.963654 3.610847 
1 1 1   17    1    2 o   59.483   2.4868   35.523   2.9543   38.264   4.2558   32.973   4.1045   61.701   3.4487   57.265   3.5838 4.436497 4.973614 
1 1 1   17    1    3 o   70.545   2.1786   49.968   3.0737   50.400   4.3574   49.539   4.3365   70.849   3.0751   70.241   3.0869 0.6084900 4.357204 
1 1 1   17    1    4 o   58.202   2.6393   34.268   3.0550   37.007   4.2259   31.269   4.4216   60.675   3.4824   55.729   3.9670 4.945332 5.278680 
1 1 1   17    1    5 o   82.276   1.9140   67.889   3.1490   66.518   4.4106   69.315   4.4975   81.428   2.7083   83.123   2.7053 -1.694969 3.827990 
1 1 1   17    1    6 o   73.698   2.0793   54.410   3.0617   57.309   4.4492   51.803   4.2196   75.558   2.9442   71.838   2.9369 3.720268 4.158570 
1 1 1   17    1    7 o  114.177   1.6274  130.645   3.7156  129.395   5.1953  131.954   5.3162  113.620   2.2863  114.734   2.3167 -1.114189 3.254892 
1 1 1   17    1    8 o   76.777   2.0310   59.145   3.1173   61.719   4.4511   56.668   4.3671   78.419   2.8381   75.135   2.9062 3.284264 4.062097 
1 1 1   17    1    9 o   67.321   2.2461   45.520   3.0235   45.052   4.2199   46.013   4.3341   66.968   3.1506   67.674   3.2022 -0.7055511 4.492280 
1 1 1   17    1   10 o   60.079   2.5218   36.309   3.0288   36.305   4.2192   36.314   4.3504   60.080   3.5113   60.078   3.6206 0.2693176E-02 5.043639 
1 1 1   17    1   11 o   58.107   2.5462   33.977   2.9560   33.884   4.2754   34.062   4.0915   58.023   3.6842   58.191   3.5155 -0.1681824 5.092376 
1 1 1   17    1   12 o   74.165   2.1003   55.234   3.1142   57.360   4.4307   53.159   4.3780   75.579   2.9311   72.751   3.0089 2.827888 4.200599 
1 1 1   17    1   13 o   54.157   2.6709   29.466   2.8894   28.064   3.9696   31.045   4.2139   52.792   3.7596   55.522   3.7948 -2.729649 5.341830 
1 1 1   17    1   14 o   36.656   4.1774   14.015   2.9429   11.314   4.1730   16.687   4.1508   32.726   6.6072   40.587   5.1135 -7.861649 8.354753 
1 1 1   17    1   15 f   87.750   1.8881   77.274   3.3136   77.910   4.6977   76.644   4.6747   88.110   2.6658   87.390   2.6746 0.7197266 3.776247 
1 1 1   17    1   16 o  118.145   1.7141  138.874   3.9851  146.081   6.2877  134.036   5.1520  120.659   2.6056  115.630   2.2278 5.028954 3.428118 
1 1 1   17    1   17 o  136.083   1.5756  185.524   4.2862  181.729   5.9519  189.612   6.1777  134.642   2.2103  137.525   2.2460 -2.883530 3.151191 
1 1 1   17    1   18 o   94.830   1.9771   90.204   3.7421   91.524   5.4877   89.057   5.1161   95.467   2.8741   94.193   2.7158 1.273994 3.954212 
1 1 1   17    1   19 o   81.727   1.9600   67.060   3.2022   69.826   4.5542   64.355   4.5035   83.399   2.7304   80.055   2.8128 3.343605 3.920015 
1 1 1   17    1   20 o   42.969   3.2396   18.676   2.7836   18.231   3.9186   19.129   3.9549   42.449   4.6156   43.489   4.5470 -1.040207 6.479116 
1 1 1   17    1   21 o   66.891   2.2975   45.004   3.0707   47.792   4.3902   42.333   4.2966   68.927   3.1846   64.856   3.3124 4.071617 4.595016 
1 1 1   17    1   22 o   26.653   5.2407   7.5611   2.9030   8.3614   4.1125   6.7663   4.0984   27.943   7.2847   25.364   7.5361 2.579679 10.48141 
1 1 1   17    1   23 o   40.830   3.5683   17.096   2.8538   13.033   3.9918   21.344   4.0815   35.748   5.5832   45.912   4.4450 -10.16338 7.136523 
1 1 1   17    1   24 o   70.127   2.1452   49.475   3.0083   50.164   4.2396   48.776   4.2693   70.623   3.0015   69.630   3.0657 0.9929123 4.290426 
1 1 1   17    1   25 o   35.546   4.3637   13.560   2.9091   20.003   4.1975   7.6041   4.0355   44.406   4.7263   26.686   7.3369 17.72072 8.727412 
1 1 1   17    1   26 o   36.310   4.1967   14.094   2.8808   17.437   3.9758   10.398   4.1800   41.443   4.7967   31.177   6.8877 10.26644 8.393414 
1 1 1   17    1   27 o   62.506   2.3934   39.399   2.9764   44.834   4.2734   34.278   4.1478   66.721   3.2025   58.292   3.5578 8.429260 4.786846 
1 1 1   17    1   28 o   47.882   3.3009   23.264   3.1545   22.827   4.3073   23.769   4.6327   47.418   4.5419   48.346   4.7913 -0.9274101 6.601869 
1 1 1   17    1   29 o   34.446   4.3201   12.367   2.9156   11.735   4.0353   13.057   4.2174   33.241   6.2983   35.651   5.9149 -2.409222 8.640265 
1 1 1   17    1   30 o   61.637   2.5082   38.422   3.0889   36.991   4.4069   39.805   4.3308   60.490   3.6427   62.784   3.4490 -2.293411 5.016413 
1 1 1   17    1   31 o   62.052   2.5239   38.914   3.1297   36.764   4.3818   41.152   4.4716   60.291   3.6339   63.813   3.5037 -3.522015 5.047872 
1 1 1   17    1   32 o   40.309   3.9828   17.090   3.0557   12.948   4.2844   21.378   4.3594   34.849   6.3852   45.770   4.7623 -10.92111 7.965567 
1 1 1   17    1   33 o   59.191   2.7098   35.520   3.2040   37.928   4.5736   33.200   4.4898   61.181   3.7378   57.202   3.9246 3.978691 5.419688 
1 1 1   17    1   34 o   41.433   3.7976   17.632   3.1432   16.956   4.3198   18.393   4.5821   40.601   5.3198   42.264   5.4208 -1.662491 7.595136 
1 1 1   17    1   35 o   30.446   5.2981   10.188   3.2074   10.298   4.6082   10.085   4.4669   30.589   7.5648   30.303   7.4198 0.2862911 10.59622 
1 1 1   17    1   36 o   43.273   3.7942   19.471   3.2555   21.469   4.4988   17.275   4.7169   45.728   4.9191   40.818   5.7780 4.909817 7.588322 
1 1 1   17    1   37 o   20.847   5.6352   3.5278   3.2775   3.1806   4.7476   3.8439   4.5301   20.568   8.0122   21.125   7.9264 -0.5575104 11.27046 
1 1 1   17    1   38 o   32.380   5.2207   11.555   3.3073   11.821   4.5858   11.267   4.7742   32.835   7.1807   31.924   7.5804 0.9104176 10.44150 
1 1 1   17    1   39 o   37.178   4.6444   14.730   3.3826   15.475   4.8438   14.020   4.7259   38.422   6.3035   35.934   6.8225 2.487495 9.288730 
1 1 1   17    1   40 o   27.056   5.6612   8.1192   3.3657   10.141   4.6449   5.8846   4.8836   30.152   7.6797   23.960   8.3197 6.191031 11.32232 
1 1 1   17    1   41 o   88.511   2.1032   79.230   3.7225   81.307   5.3109   77.225   5.2191   89.655   2.9618   87.367   2.9869 2.288223 4.206422 
1 1 1   17    1   42 o   31.952   5.0684   11.097   3.3199   6.4982   4.5872   16.156   4.8108   24.653   8.0745   39.250   6.1284 -14.59674 10.13679 
1 1 1   17    1   43 o   61.312   2.7950   38.752   3.3802   31.744   4.8058   45.613   4.7553   55.650   4.3179   66.973   3.5502 -11.32310 5.589992 
1 1 1   17    1   44 o   46.178   3.4939   22.053   3.2245   21.555   4.4593   22.599   4.6681   45.650   4.8843   46.706   4.9974 -1.055504 6.987813 
1 1 1   17    1   45 o   34.677   4.7363   13.186   3.1637   12.982   4.5327   13.380   4.4179   34.353   6.8399   35.002   6.5534 -0.6490440 9.472686 
1 1 1   17    1   46 o   24.820   5.6040   6.7251   3.1518   7.3672   4.3780   6.0342   4.5411   25.783   7.8151   23.857   8.0338 1.925932 11.20793 
1 1 1   17    1   47 o   76.089   2.2029   58.667   3.3519   59.874   4.7605   57.481   4.7205   76.871   3.0964   75.307   3.1342 1.564133 4.405749 
1 1 1   17    1   48 o   60.036   2.6892   36.805   3.2242   34.313   4.5353   39.351   4.5844   57.945   3.9134   62.127   3.6895 -4.182056 5.378416 
1 1 1   17    1   49 o   27.653   5.2903   8.4212   3.1179   5.3340   4.2982   11.850   4.5296   22.672   7.8116   32.634   7.1364 -9.962162 10.58061 
1 1 1   17    1   50 o   26.316   5.4035   7.7238   3.1158   5.2917   4.4359   10.092   4.3775   22.661   7.9233   29.970   7.3494 -7.309029 10.80707 
1 1 1   17    1   51 o   26.410   5.6138   7.8981   3.2052   8.1822   4.4473   7.5911   4.6234   26.864   7.8117   25.956   8.0645 0.9077511 11.22758 
1 1 1   17    1   52 o   39.268   4.2060   16.359   3.2956   17.029   4.5799   15.640   4.7460   40.194   5.6973   38.343   6.1889 1.850895 8.412026 
1 1 1   17    1   53 o   18.827   5.4569   0.9676   3.5033   4.6030   4.9900  -2.5657   4.9194   22.203   8.3214   15.452   7.0616 6.750754 10.91379 
1 1 1   17    1   54 o   58.063   3.4154   35.053   3.9633   35.208   5.5100   34.885   5.7049   58.242   4.7303   57.885   4.9278 0.3578377 6.830719 
1 1 1   17    1   55 o   39.332   5.5372   17.590   4.2541   21.832   6.0072   13.322   6.0252   45.011   6.6731   33.653   8.8381 11.35746 11.07438 
1 1 1   17    1   56 o   27.536   7.2383   8.2434   5.3000   8.1338   8.1251   8.3246   6.9925   27.670   10.552   27.402   9.9109 0.2676563 14.47662 
1 1 1   17    1   57 o   34.324   8.5864   14.908   7.4035   18.270   10.894   12.023   10.093   37.059   12.443   31.588   11.835 5.471186 17.17275 
1 1 1   17    1   58 o   50.480   15.323   38.637   16.823   38.637   16.823  ?   ?    50.480   15.323  ?   ?       ?      ? 
1 1 1   17    1   59 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    1   60 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    1   61 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    1   62 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    1   63 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    2    0 o  118.048   2.3137  140.540   5.4194  145.577   7.3498  134.540   8.0227  120.414   3.0562  115.681   3.4745 0.000000 0.000000 
1 1 1   17    2    1 o   69.986   2.3301   48.155   3.2245   40.203   4.2336   59.141   4.9762   63.249   3.3468   76.724   3.2429 -13.47524 4.660205 
1 1 1   17    2    2 o   79.420   2.0303   63.300   3.2248   64.178   4.5867   62.442   4.5349   79.965   2.8679   78.875   2.8747 1.089668 4.060667 
1 1 1   17    2    3 o   63.893   2.4234   41.040   3.0965   41.238   4.3599   40.837   4.3986   64.051   3.4035   63.734   3.4507 0.3168373 4.846757 
1 1 1   17    2    4 o   46.013   3.3502   21.590   3.0369   25.849   4.2971   17.338   4.2927   50.637   4.2430   41.389   5.1858 9.247906 6.700427 
1 1 1   17    2    5 o   33.080   4.5628   11.520   2.9355   15.326   4.1981   7.8779   4.1063   38.891   5.3972   27.269   7.3585 11.62204 9.125643 
1 1 1   17    2    6 o   46.916   3.1948   22.227   2.9933   23.774   4.2565   20.714   4.2103   48.544   4.3841   45.288   4.6484 3.256264 6.389673 
1 1 1   17    2    7 o   44.076   3.5051   19.834   3.0433   23.766   4.3078   15.915   4.3001   48.529   4.4384   39.623   5.4262 8.905293 7.010213 
1 1 1   17    2    8 o   76.776   2.0401   59.177   3.1326   59.136   4.4138   59.218   4.4466   76.750   2.8754   76.802   2.8948 -0.5158997E-01 4.080221 
1 1 1   17    2    9 o   63.913   2.4465   41.148   3.1172   37.205   4.3927   45.149   4.4242   60.807   3.6120   67.019   3.3007 -6.211918 4.893021 
1 1 1   17    2   10 o   99.945   1.7233  100.173   3.4442   99.877   4.8280  100.480   4.9148   99.797   2.4189  100.094   2.4551 -0.2964478 3.446516 
1 1 1   17    2   11 o   55.930   2.7206   31.496   3.0347   34.768   4.3555   28.409   4.2306   58.767   3.7058   53.094   3.9841 5.673359 5.441118 
1 1 1   17    2   12 o   27.860   5.1248   8.2055   2.9414   5.9002   4.1054   10.637   4.2163   24.066   7.6212   31.654   6.8535 -7.588533 10.24954 
1 1 1   17    2   13 o   42.993   3.4790   18.696   2.9902   17.968   4.1785   19.461   4.2810   42.130   4.9590   43.855   4.8809 -1.724239 6.958045 
1 1 1   17    2   14 o   40.178   3.7684   16.439   3.0144   17.901   4.2154   14.909   4.3121   42.046   5.0129   38.310   5.6280 3.736034 7.536768 
1 1 1   17    2   15 o   44.360   3.3626   19.886   2.9750   17.928   4.1398   21.976   4.2781   42.087   4.9182   46.633   4.5870 -4.545750 6.725205 
1 1 1   17    2   16 o   71.984   2.1923   52.067   3.1562   52.297   4.4747   51.839   4.4524   72.142   3.1013   71.825   3.0995 0.3168030 4.384613 
1 1 1   17    2   17 o   20.493   5.0023   2.3816   3.0807   7.5370   4.1439  -3.9888   4.6064   26.681   7.4715   14.305   6.6534 12.37624 10.00453 
1 1 1   17    2   18 o   21.719   5.3969   4.1318   2.9707   2.4210   4.1197   5.9852   4.2879   19.146   7.4624   24.292   7.7985 -5.145998 10.79376 
1 1 1   17    2   19 o   39.432   3.7927   15.812   2.9882   15.151   4.2500   16.458   4.2022   38.599   5.5053   40.264   5.2183 -1.664608 7.585424 
1 1 1   17    2   20 o   31.872   4.6731   10.746   2.9440   7.0548   4.1127   14.625   4.2160   25.846   7.5108   37.897   5.5624 -12.05140 9.346292 
1 1 1   17    2   21 o   44.689   3.3298   20.230   2.9616   23.016   4.2717   17.650   4.1097   47.679   4.4796   41.699   4.9278 5.980114 6.659575 
1 1 1   17    2   22 o   42.496   3.5201   18.348   2.9819   16.445   4.1668   20.345   4.2691   40.210   5.1813   44.782   4.7665 -4.572063 7.040267 
1 1 1   17    2   23 o   34.856   4.3490   12.626   2.9697   12.183   4.1819   13.077   4.2180   33.944   6.3944   35.767   5.8965 -1.822609 8.698097 
1 1 1   17    2   24 o   57.166   2.6344   32.971   3.0120   33.251   4.2705   32.693   4.2486   57.409   3.7194   56.924   3.7319 0.4848404 5.268862 
1 1 1   17    2   25 o   49.422   3.0694   24.772   3.0245   22.502   4.2696   27.058   4.2851   47.119   4.5306   51.725   4.1422 -4.606220 6.138765 
1 1 1   17    2   26 o   84.748   1.9342   72.253   3.2754   75.272   4.6102   69.175   4.6543   86.548   2.6634   82.947   2.8056 3.601089 3.868451 
1 1 1   17    2   27 o   72.444   2.1711   52.902   3.1417   55.419   4.4177   50.326   4.4689   74.204   2.9767   70.683   3.1612 3.521187 4.342138 
1 1 1   17    2   28 o   41.217   3.6916   17.320   3.0377   18.824   4.3814   15.928   4.2153   42.957   5.0997   39.477   5.3390 3.480606 7.383166 
1 1 1   17    2   29 o   57.203   2.7371   33.279   3.1088   37.769   4.3919   28.771   4.4011   61.136   3.5920   53.269   4.1310 7.866287 5.474220 
1 1 1   17    2   30 o   52.336   2.9702   27.799   3.1014   25.293   4.3341   30.430   4.4399   49.892   4.3435   54.780   4.0524 -4.888836 5.940432 
1 1 1   17    2   31 o   14.569   4.7121  -2.6721   3.0841  -2.0964   4.3266  -3.2670   4.3976   14.915   6.7552   14.223   6.5713 0.6911983 9.424139 
1 1 1   17    2   32 f   18.479   5.3307   1.6350   3.1163   2.1952   4.3135   1.0233   4.5071   18.960   7.5649   17.998   7.5126 0.9625988 10.66142 
1 1 1   17    2   33 o   58.012   2.7781   34.158   3.2223   33.751   4.4925   34.589   4.6244   57.664   3.8954   58.360   3.9620 -0.6962090 5.556212 
1 1 1   17    2   34 o   52.534   3.0973   28.286   3.2303   32.121   4.5644   24.437   4.5722   56.191   4.0615   48.876   4.6774 7.315182 6.194669 
1 1 1   17    2   35 o   51.820   3.2083   27.540   3.3075   30.791   4.6841   24.306   4.6710   54.947   4.2624   48.693   4.7963 6.253925 6.416595 
1 1 1   17    2   36 o   34.750   4.8191   13.375   3.2569   19.090   4.6039   7.6494   4.6082   43.007   5.3524   26.494   8.0153 16.51343 9.638117 
1 1 1   17    2   37 o   30.411   5.4395   10.184   3.3419   8.1342   4.6300   12.414   4.8286   27.214   7.9890   33.608   7.3843 -6.394104 10.87897 
1 1 1   17    2   38 o   49.714   3.4049   25.387   3.3768   23.067   4.7150   27.830   4.8386   47.336   4.9804   52.091   4.6443 -4.755676 6.809815 
1 1 1   17    2   39 o   39.369   4.4902   16.484   3.4358   14.305   4.7816   18.809   4.9403   36.263   6.8431   42.475   5.8155 -6.211731 8.980449 
1 1 1   17    2   40 o   59.549   2.9228   36.276   3.4791   37.118   4.8809   35.406   4.9604   60.279   4.0486   58.819   4.2166 1.459213 5.845581 
1 1 1   17    2   41 o   20.245   5.4885   2.0830   3.4331  -2.0614   4.7736   6.5229   4.9409   15.644   7.0901   24.846   8.3800 -9.201952 10.97698 
1 1 1   17    2   42 o   50.389   3.4084   26.195   3.4302   27.387   4.8127   24.964   4.8903   51.603   4.6632   49.174   4.9724 2.429447 6.816883 
1 1 1   17    2   43 o   25.379   5.3905   6.5246   3.3822   11.611   4.7485   1.2869   4.8185   32.258   7.4964   18.501   7.7481 13.75671 10.78090 
1 1 1   17    2   44 o   23.226   5.6877   5.5716   3.2366   6.2799   4.5758   4.8624   4.5786   24.196   8.0645   22.255   8.0226 1.941069 11.37535 
1 1 1   17    2   45 o   20.199   5.5224   2.9228   3.2834   0.7189   4.5838   5.2451   4.7054   17.546   7.4614   22.852   8.1433 -5.306067 11.04474 
1 1 1   17    2   46 o   48.423   3.3169   24.180   3.2109   24.476   4.4929   23.870   4.5903   48.752   4.6079   48.094   4.7722 0.6579742 6.633751 
1 1 1   17    2   47 o   30.240   5.2323   10.335   3.2420   13.850   4.5293   6.6414   4.6426   35.671   6.5971   24.808   8.1231 10.86250 10.46456 
1 1 1   17    2   48 o   21.538   5.5070   4.1862   3.1868   6.6176   4.4606   1.6513   4.5545   24.643   7.9583   18.434   7.6140 6.209936 11.01401 
1 1 1   17    2   49 o   28.744   5.2175   9.2128   3.1998   5.0768   4.4824   13.511   4.5692   22.423   7.9523   35.065   6.7564 -12.64226 10.43495 
1 1 1   17    2   50 o   58.726   3.1453   36.374   3.6042   30.267   5.3989   41.284   4.8409   53.938   5.0048   63.514   3.8109 -9.575733 6.290517 
1 1 1   17    2   51 o   35.602   4.7356   13.892   3.2829   11.347   4.5891   16.560   4.6984   31.687   7.3732   39.517   5.9448 -7.830143 9.471264 
1 1 1   17    2   52 o   38.733   4.8508   16.400   3.6401   13.445   5.0800   19.519   5.2186   34.542   7.5608   42.923   6.0789 -8.381016 9.701505 
1 1 1   17    2   53 o   32.371   5.9392   12.059   3.8779   11.383   5.3497   12.808   5.6294   31.433   8.3616   33.310   8.4369 -1.876781 11.87842 
1 1 1   17    2   54 o   37.181   5.6677   15.825   4.0925   16.043   5.7794   15.606   5.7961   37.478   7.9515   36.884   8.0785 0.5939980 11.33532 
1 1 1   17    2   55 o   33.934   6.5802   13.678   4.6975   17.167   6.7070   10.319   6.5814   38.233   8.9250   29.636   9.6717 8.596840 13.16042 
1 1 1   17    2   56 o   17.806   6.0121  -8.8944   6.0744 -13.3794   8.8798  -4.9497   8.3277   16.573   8.0958   19.039   8.8903 -2.466372 12.02413 
1 1 1   17    2   57 o   44.396   7.1879   23.264   6.5618   34.393   9.9276   14.630   8.7441   54.689   9.0765   34.104   11.148 20.58503 14.37573 
1 1 1   17    2   58 o   30.630   8.3557   11.040   7.4650   6.7967   11.289   14.337   9.9512   27.943   11.788   33.317   11.846 -5.373852 16.71148 
1 1 1   17    2   59 o   65.633   14.061   64.641   17.924   64.641   17.924  ?   ?    65.633   14.061  ?   ?       ?      ? 
1 1 1   17    2   60 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    2   61 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    2   62 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    2   63 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    3    0 o   31.597   7.7232   12.937   4.3492   11.233   5.6558   15.403   6.8034   28.682   10.651   34.511   11.187 0.000000 0.000000 
1 1 1   17    3    1 o   32.826   4.7113   11.383   2.9871   11.010   4.2174   11.759   4.2316   32.248   6.7561   33.403   6.5681 -1.155079 9.422565 
1 1 1   17    3    2 o   76.863   2.1051   59.190   3.2291   53.967   4.4602   64.943   4.6809   73.301   3.0424   80.425   2.9101 -7.124550 4.210130 
1 1 1   17    3    3 o   76.034   2.2007   58.087   3.3457   59.742   4.7384   56.442   4.7246   77.119   3.0721   74.949   3.1519 2.169212 4.401401 
1 1 1   17    3    4 o   61.633   2.5469   38.182   3.1362   40.710   4.5096   35.814   4.3644   63.612   3.5446   59.653   3.6581 3.959332 5.093722 
1 1 1   17    3    5 o   63.354   2.4514   40.443   3.0997   43.057   4.3594   37.770   4.4082   65.442   3.3307   61.265   3.5976 4.177055 4.902704 
1 1 1   17    3    6 o   45.591   3.3526   21.058   3.0485   19.372   4.3268   22.720   4.2959   43.753   4.9445   47.429   4.5288 -3.675083 6.705109 
1 1 1   17    3    7 o   58.777   2.5845   34.750   3.0365   35.463   4.3837   34.092   4.2101   59.352   3.6930   58.202   3.6168 1.150150 5.169076 
1 1 1   17    3    8 o   54.969   3.1592   29.093   3.3790   21.714   4.3145   40.800   5.4343   46.350   4.6542   63.588   4.2731 -17.23771 6.318323 
1 1 1   17    3    9 o   68.610   2.3068   47.324   3.1649   48.454   4.4861   46.204   4.4656   69.429   3.2307   67.791   3.2937 1.638123 4.613658 
1 1 1   17    3   10 o   49.274   3.2233   24.922   3.1051   30.689   4.3713   19.048   4.4114   55.182   3.9608   43.365   5.0864 11.81698 6.446671 
1 1 1   17    3   11 o   89.534   1.8584   80.376   3.3256   78.808   4.6025   82.089   4.8107   88.624   2.5966   90.443   2.6595 -1.818771 3.716899 
1 1 1   17    3   12 o   44.896   3.6007   20.576   3.1997   21.787   4.3112   19.092   4.7742   46.426   4.6431   43.366   5.5046 3.060081 7.201314 
1 1 1   17    3   13 o   88.843   1.9182   79.166   3.4071   81.548   4.8966   76.931   4.7438   90.137   2.7162   87.549   2.7092 2.587891 3.836344 
1 1 1   17    3   14 o   76.515   2.0772   58.745   3.1755   55.115   4.4228   62.606   4.5621   74.072   2.9855   78.957   2.8890 -4.885147 4.154399 
1 1 1   17    3   15 o   70.456   2.3029   49.850   3.2425   48.406   4.4773   51.442   4.7021   69.388   3.2263   71.524   3.2871 -2.135612 4.605835 
1 1 1   17    3   16 o   49.527   3.1633   24.817   3.1300   24.036   4.4844   25.558   4.3706   48.752   4.5992   50.302   4.3444 -1.549915 6.326693 
1 1 1   17    3   17 o   59.438   2.6537   35.704   3.1459   37.729   4.3806   33.547   4.5207   61.205   3.5787   57.672   3.9194 3.533154 5.307372 
1 1 1   17    3   18 f   46.114   3.4351   21.823   3.0733   28.499   4.4190   15.570   4.2771   53.113   4.1600   39.114   5.4675 13.99888 6.870132 
1 1 1   17    3   19 o   52.887   2.9436   28.295   3.1105   27.507   4.4571   29.044   4.3429   52.153   4.2731   53.621   4.0496 -1.467869 5.887182 
1 1 1   17    3   20 o   34.366   4.5667   12.428   3.0343   8.7419   4.1990   16.456   4.3897   28.545   7.3204   40.187   5.4616 -11.64158 9.133304 
1 1 1   17    3   21 o   78.649   2.0815   62.194   3.2740   61.698   4.6001   62.702   4.6607   78.332   2.9363   78.965   2.9511 -0.6329041 4.163064 
1 1 1   17    3   22 o   70.303   2.3349   49.828   3.2754   53.933   4.6460   45.772   4.6183   73.203   3.1734   67.402   3.4260 5.801292 4.669829 
1 1 1   17    3   23 o   76.937   2.1047   59.542   3.2369   62.030   4.5938   57.088   4.5617   78.541   2.9245   75.332   3.0278 3.209099 4.209497 
1 1 1   17    3   24 o   86.472   1.9671   75.173   3.4004   75.515   4.7429   74.812   4.8778   86.681   2.7358   86.262   2.8273 0.4193192 3.934286 
1 1 1   17    3   25 o   46.627   3.4391   22.110   3.1981   20.007   4.4751   24.304   4.5720   44.331   5.0474   48.922   4.6727 -4.590496 6.878250 
1 1 1   17    3   26 o   16.334   4.9444  -0.7568   3.0088  -3.4563   4.1984   2.0934   4.3140   13.723   6.3709   18.944   7.5632 -5.221087 9.888879 
1 1 1   17    3   27 f   15.666   4.8891  -1.1062   3.0146  -0.1170   4.2553  -2.1030   4.2714   16.499   7.1073   14.834   6.7156 1.665279 9.778199 
1 1 1   17    3   28 o   27.675   5.4833   8.2851   3.1589   8.6807   4.4278   7.8752   4.5079   28.296   7.6436   27.053   7.8641 1.243061 10.96667 
1 1 1   17    3   29 o   68.825   2.3724   47.791   3.2638   45.669   4.5506   50.040   4.6838   67.247   3.3835   70.403   3.3264 -3.156029 4.744811 
1 1 1   17    3   30 o   72.414   2.3118   52.906   3.3470   54.654   4.8054   51.260   4.6645   73.576   3.2656   71.252   3.2732 2.323326 4.623646 
1 1 1   17    3   31 o   43.640   3.6296   19.485   3.1651   18.603   4.3721   20.457   4.5881   42.603   5.1312   44.676   5.1348 -2.072617 7.259171 
1 1 1   17    3   32 o   81.349   2.1549   66.903   3.4976   72.061   4.9403   61.720   4.9523   84.528   2.9223   78.170   3.1676 6.357643 4.309734 
1 1 1   17    3   33 f   49.954   3.2591   25.436   3.2500   23.422   4.4702   27.694   4.7334   47.849   4.6712   52.060   4.5461 -4.211571 6.518235 
1 1 1   17    3   34 o   24.949   5.7169   6.5708   3.2972   7.7414   4.5778   5.3088   4.7530   26.652   7.9739   23.247   8.1944 3.405701 11.43380 
1 1 1   17    3   35 o   35.338   4.8218   13.560   3.3032   9.0764   4.6129   18.278   4.7323   28.664   7.8281   42.011   5.6321 -13.34725 9.643625 
1 1 1   17    3   36 o   45.809   3.6889   21.590   3.3756   20.343   4.6523   22.976   4.9055   44.410   5.2379   47.208   5.1957 -2.798008 7.377706 
1 1 1   17    3   37 o   30.145   5.4875   10.124   3.3382   10.966   4.6202   9.2046   4.8286   31.510   7.4412   28.780   8.0671 2.730164 10.97495 
1 1 1   17    3   38 o   25.635   5.7927   7.0565   3.3753   5.8822   4.6954   8.3123   4.8555   23.868   8.1691   27.401   8.2151 -3.532932 11.58543 
1 1 1   17    3   39 o   27.388   5.6537   8.3610   3.3542   10.157   4.6396   6.3950   4.8547   30.158   7.6718   24.618   8.3066 5.539341 11.30737 
1 1 1   17    3   40 o   17.595   5.3168   0.3764   3.3339  -0.7088   4.6843   1.4903   4.7460   16.541   7.2894   18.649   7.7419 -2.107819 10.63355 
1 1 1   17    3   41 o   57.907   2.9504   34.376   3.4079   35.866   4.7219   32.756   4.9232   59.277   3.9829   56.538   4.3539 2.739563 5.900878 
1 1 1   17    3   42 o   33.139   5.0094   12.245   3.3504   17.772   4.7539   6.7905   4.7227   41.219   5.7666   25.059   8.1929 16.16001 10.01881 
1 1 1   17    3   43 o   43.944   3.7684   20.214   3.2928   21.501   4.5271   18.769   4.7981   45.550   4.9693   42.337   5.6666 3.213463 7.536853 
1 1 1   17    3   44 o   55.107   3.0797   31.188   3.3888   33.723   4.8735   28.814   4.7154   57.309   4.2519   52.906   4.4564 4.403198 6.159405 
1 1 1   17    3   45 o   37.153   4.4770   14.891   3.2152   17.119   4.5181   12.605   4.5764   40.493   5.5789   33.812   7.0035 6.680786 8.953912 
1 1 1   17    3   46 o   23.311   5.0435   4.1641   3.3059   11.313   4.6626  -3.0634   4.6881   31.860   7.4441   14.763   6.8068 17.09747 10.08701 
1 1 1   17    3   47 o   18.849   5.2332   0.9398   3.2900  -3.9785   4.6617   5.8207   4.6438   14.097   6.6030   23.601   8.1207 -9.503451 10.46641 
1 1 1   17    3   48 o   44.884   3.7322   20.926   3.3391   18.680   4.5905   23.451   4.8659   42.282   5.4284   47.486   5.1235 -5.203812 7.464487 
1 1 1   17    3   49 o   24.772   5.6353   6.3541   3.4153   2.6863   4.8147   10.069   4.8454   19.818   7.9584   29.727   7.9806 -9.909159 11.27056 
1 1 1   17    3   50 o   20.335   5.3569   1.5198   3.4760  -4.4209   4.8031   8.0529   5.0368   14.027   6.5968   26.644   8.4420 -12.61716 10.71383 
1 1 1   17    3   51 o   21.499   5.8125   3.6058   3.6246   0.9758   5.0179   6.4752   5.2414   18.362   7.8076   24.636   8.6129 -6.274073 11.62495 
1 1 1   17    3   52 f   30.853   6.0128   11.002   3.8921   13.234   5.4459   8.6720   5.5646   34.041   8.1045   27.664   8.8843 6.376059 12.02552 
1 1 1   17    3   53 o   30.786   5.4752   10.630   4.3496   19.329   5.7893  -0.6447   6.5910   42.302   6.8429   19.270   8.5490 23.03172 10.95037 
1 1 1   17    3   54 o   56.994   4.9354   35.384   5.4794   35.996   7.0583   34.456   8.6926   58.161   6.0679   55.826   7.7854 2.334953 9.870770 
1 1 1   17    3   55 o   40.449   7.1604   20.051   6.1793   29.654   8.8909   11.078   8.5943   50.313   9.1758   30.586   10.995 19.72662 14.32073 
1 1 1   17    3   56 o   26.529   7.5901   5.7129   6.4826   10.341   9.1040   0.9531   9.2330   29.926   11.235   23.132   10.209 6.793802 15.18030 
1 1 1   17    3   57 o   40.826   7.8932   21.307   7.0043   29.454   10.007   13.483   9.8069   48.849   10.543   32.803   11.750 16.04591 15.78632 
1 1 1   17    3   58 o   21.034   6.9500  -3.9547   7.1997  -3.5899   10.567  -4.2708   9.8358   21.525   10.037   20.542   9.6160 0.9835091 13.90000 
1 1 1   17    3   59 o   24.452   8.2741  -5.4994   9.6688   2.5871   19.105  -8.2838   11.211   28.595   13.389   20.308   9.7255 8.286482 16.54810 
1 1 1   17    3   60 o   41.009   14.985   0.0000   0.0000  ?   ?    28.534   16.022  ?   ?    41.009   14.985      ?      ? 
1 1 1   17    3   61 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    3   62 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    4    0 o   16.079   6.9967   2.2795   4.3535   3.8046   5.7776   0.2761   6.6220   17.283   10.133   14.875   9.6506 0.000000 0.000000 
1 1 1   17    4    1 o   37.827   4.3169   14.753   3.1164   19.513   4.6026   10.724   4.2348   43.873   5.2455   31.782   6.8576 12.09101 8.633772 
1 1 1   17    4    2 o   83.461   2.0048   69.810   3.3426   67.358   4.5948   72.567   4.8717   81.911   2.8048   85.012   2.8653 -3.100746 4.009571 
1 1 1   17    4    3 o   59.488   2.6701   35.419   3.1424   43.310   4.6361   28.712   4.2740   65.606   3.5333   53.370   4.0042 12.23602 5.340175 
1 1 1   17    4    4 o   64.669   2.5111   42.038   3.2360   47.132   4.6668   37.321   4.4910   68.454   3.4087   60.884   3.6882 7.570412 5.022131 
1 1 1   17    4    5 o   62.745   2.4899   39.687   3.1099   40.436   4.2225   38.799   4.5975   63.413   3.3294   62.076   3.7031 1.337219 4.979713 
1 1 1   17    4    6 o   39.411   3.8976   15.726   3.0471   18.626   4.4401   13.144   4.1895   42.871   5.1784   35.951   5.8267 6.920231 7.795298 
1 1 1   17    4    7 o   21.525   5.5922   3.8872   3.1608   3.6979   4.4307   4.0832   4.5103   21.225   7.8636   21.824   7.9532 -0.5999069 11.18434 
1 1 1   17    4    8 o   40.515   3.6538   16.627   2.9595   16.005   4.1407   17.277   4.2316   39.735   5.2104   41.294   5.1237 -1.559093 7.307600 
1 1 1   17    4    9 o   85.170   1.9984   72.845   3.4034   71.323   4.8213   74.358   4.8051   84.279   2.8603   86.062   2.7917 -1.782776 3.996841 
1 1 1   17    4   10 o  112.069   1.6918  125.861   3.7905  129.952   5.4517  122.032   5.2738  113.830   2.3946  110.307   2.3905 3.522537 3.383628 
1 1 1   17    4   11 o  116.135   1.6303  135.032   3.7831  130.502   5.2132  140.071   5.4985  114.083   2.2848  118.186   2.3262 -4.102615 3.260609 
1 1 1   17    4   12 f  104.190   1.7615  108.702   3.6668  115.586   5.3121  102.438   5.0677  107.336   2.4745  101.043   2.5077 6.293343 3.523041 
1 1 1   17    4   13 o   65.634   2.4517   43.475   3.2097   41.079   4.6224   45.706   4.4603   63.864   3.6190   67.404   3.3086 -3.540096 4.903470 
1 1 1   17    4   14 o   41.661   3.6668   17.493   3.0350   14.892   4.1195   20.582   4.4885   38.274   5.3816   45.048   4.9819 -6.773857 7.333532 
1 1 1   17    4   15 o   37.685   4.2259   14.788   3.0898   13.192   4.4341   16.295   4.3080   35.348   6.5165   40.022   5.3821 -4.673824 8.451705 
1 1 1   17    4   16 o   56.797   2.8439   32.689   3.2193   30.113   4.6068   35.147   4.5006   54.575   4.2207   59.020   3.8128 -4.445267 5.687808 
1 1 1   17    4   17 o   53.719   2.8333   29.198   3.0371   29.977   4.1915   28.336   4.4068   54.497   3.8456   52.942   4.1619 1.555016 5.666607 
1 1 1   17    4   18 o   58.395   2.7281   34.313   3.1629   40.401   4.6153   28.921   4.3433   63.293   3.6459   53.497   4.0593 9.796150 5.456289 
1 1 1   17    4   19 o   27.671   5.4391   8.1829   3.1330   9.2148   4.4309   7.1512   4.4305   29.278   7.5266   26.063   7.8541 3.214211 10.87822 
1 1 1   17    4   20 o   39.822   3.7273   16.143   2.9628   16.175   4.0690   16.107   4.3227   39.886   5.1008   39.758   5.4363 0.1282959 7.454632 
1 1 1   17    4   21 o   36.372   4.4308   13.772   3.1534   14.314   4.4518   13.227   4.4674   37.401   5.9515   35.343   6.5658 2.057426 8.861696 
1 1 1   17    4   22 f   47.820   3.2426   23.250   3.0896   20.960   4.3686   25.542   4.3701   45.425   4.8087   50.216   4.3513 -4.791424 6.485119 
1 1 1   17    4   23 o   21.905   5.4886   4.3985   3.0310   3.4871   4.2733   5.3212   4.2997   20.624   7.7063   23.186   7.8174 -2.562384 10.97723 
1 1 1   17    4   24 o   55.596   2.9757   31.540   3.2714   36.957   4.6301   26.141   4.6227   60.459   3.8291   50.733   4.5559 9.725788 5.951346 
1 1 1   17    4   25 f   58.638   2.6809   34.734   3.1403   33.987   4.3198   35.571   4.5732   57.981   3.7252   59.294   3.8564 -1.312778 5.361780 
1 1 1   17    4   26 o   86.357   1.9930   75.043   3.4414   76.028   4.9339   74.111   4.8024   86.905   2.8387   85.810   2.7983 1.094727 3.986032 
1 1 1   17    4   27 o   75.499   2.2366   57.483   3.3755   60.089   4.8084   54.951   4.7396   77.196   3.1144   73.802   3.2110 3.393898 4.473282 
1 1 1   17    4   28 o   77.397   2.1831   60.581   3.3693   63.641   4.6731   57.267   4.8625   79.469   2.9402   75.324   3.2277 4.144173 4.366103 
1 1 1   17    4   29 o   62.126   2.7059   38.999   3.3559   42.394   4.8946   35.987   4.6101   64.679   3.7838   59.574   3.8692 5.105160 5.411819 
1 1 1   17    4   30 o   49.085   3.1944   24.586   3.1347   24.934   4.3925   24.224   4.4748   49.456   4.4409   48.715   4.5929 0.7410202 6.388727 
1 1 1   17    4   31 o   41.896   4.0373   18.211   3.3674   19.938   4.7282   16.434   4.7970   43.997   5.3733   39.794   6.0273 4.202129 8.074693 
1 1 1   17    4   32 o   42.292   3.9332   18.631   3.2973   20.235   4.5184   16.804   4.8227   44.365   5.0923   40.218   5.9957 4.147377 7.866337 
1 1 1   17    4   33 o   24.470   5.7953   6.1682   3.3823   7.5236   4.7417   4.7642   4.8259   26.339   8.1637   22.602   8.2277 3.736671 11.59057 
1 1 1   17    4   34 o   18.488   5.4247   1.1325   3.3165  -0.2592   4.5168   2.7607   4.8853   16.699   7.2594   20.276   8.0630 -3.577002 10.84948 
1 1 1   17    4   35 o   45.555   3.8135   21.488   3.4685   20.495   4.9653   22.435   4.8472   44.472   5.5825   46.638   5.1967 -2.165733 7.626950 
1 1 1   17    4   36 o   37.665   4.7452   15.528   3.4215   19.105   4.7510   11.673   4.9314   42.916   5.5352   32.414   7.7090 10.50232 9.490401 
1 1 1   17    4   37 o   29.201   5.6131   9.4843   3.4280   11.950   4.8958   7.1131   4.8015   32.779   7.6080   25.623   8.2551 7.156616 11.22620 
1 1 1   17    4   38 o   35.567   4.8767   13.740   3.3875   15.018   4.6876   12.342   4.9008   37.809   6.1990   33.324   7.5300 4.485229 9.753400 
1 1 1   17    4   39 o   39.489   4.5443   16.651   3.5026   15.408   4.9583   17.890   4.9485   37.632   6.8404   41.347   5.9841 -3.715080 9.088513 
1 1 1   17    4   40 o   23.806   5.7331   5.8322   3.3488   7.5204   4.6058   3.9387   4.8777   26.135   8.0348   21.478   8.1802 4.657080 11.46615 
1 1 1   17    4   41 o   26.666   5.7390   7.7036   3.5300   4.2505   4.9988   11.139   4.9856   21.911   8.2998   31.422   7.9285 -9.511236 11.47809 
1 1 1   17    4   42 o   25.446   5.5538   6.6711   3.3232   3.1327   4.5354   10.773   4.8832   20.034   7.8256   30.857   7.8830 -10.82341 11.10769 
1 1 1   17    4   43 o   29.094   5.4841   9.5056   3.4663   5.1161   4.9258   13.812   4.8787   22.861   8.3133   35.328   7.1547 -12.46747 10.96821 
1 1 1   17    4   44 o   29.737   5.5237   9.9985   3.3728   11.941   4.6959   7.9283   4.8475   32.766   7.3479   26.707   8.2495 6.059740 11.04749 
1 1 1   17    4   45 o   65.694   2.7076   44.090   3.5403   38.775   4.9572   49.622   5.0578   61.580   4.0250   69.809   3.6226 -8.228779 5.415134 
1 1 1   17    4   46 o   61.528   2.9477   38.827   3.6270   38.774   5.1578   38.878   5.1014   61.477   4.1949   61.579   4.1422 -0.1016502 5.895321 
1 1 1   17    4   47 o   33.308   5.1778   12.481   3.3610   14.027   4.6603   10.804   4.8519   35.740   6.7656   30.876   7.8399 4.864647 10.35561 
1 1 1   17    4   48 o   32.617   5.3905   12.053   3.4800   9.6889   4.8985   14.461   4.9447   29.133   8.1120   36.102   7.1012 -6.969013 10.78107 
1 1 1   17    4   49 o   21.821   5.8229   4.3383   3.4751   3.4150   4.7351   5.4162   5.1160   20.450   7.9944   23.191   8.4685 -2.740887 11.64584 
1 1 1   17    4   50 o   30.632   6.0607   10.836   3.8526   10.351   5.2872   11.386   5.6252   29.955   8.4560   31.310   8.6847 -1.354538 12.12142 
1 1 1   17    4   51 o   26.067   6.4675   7.2603   4.2209   8.8887   5.9276   5.5852   6.0119   27.997   9.1787   24.137   9.1141 3.859959 12.93505 
1 1 1   17    4   52 o   38.371   6.1996   17.143   4.8613   23.033   6.9110   11.375   6.8393   45.811   7.5430   30.931   9.8410 14.87956 12.39927 
1 1 1   17    4   53 o   20.961   6.5833  -1.4958   5.7457   3.2299   8.0675  -6.3604   8.1851   23.640   9.9685   18.281   8.6018 5.359156 13.16668 
1 1 1   17    4   54 f   22.021   6.8807  -1.2750   6.1819  -6.6507   8.4798   4.8226   9.0312   18.504   8.7209   25.537   10.645 -7.032618 13.76137 
1 1 1   17    4   55 o   26.136   7.5378   4.9137   6.4952  -0.3425   9.0788   10.425   9.2963   22.226   9.9372   30.045   11.337 -7.818880 15.07553 
1 1 1   17    4   56 o   27.736   7.7086   6.4438   6.8124   13.728   9.5219  -1.1948   9.7505   33.040   11.603   22.433   10.152 10.60701 15.41716 
1 1 1   17    4   57 o   34.336   8.4189   16.286   7.1181   18.154   9.7118   14.118   10.463   36.308   11.745   32.364   12.065 3.943905 16.83785 
1 1 1   17    4   58 o   24.877   8.4751 -11.1178   12.955 -27.3725   19.572   1.5575   17.283   22.248   11.077   27.507   12.830 -5.259094 16.95019 
1 1 1   17    4   59 f   34.474   10.661   17.254   13.815   24.603   21.387   11.991   18.097   37.117   15.960   31.832   14.139 5.284719 21.32211 
1 1 1   17    4   60 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    4   61 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    5    0 o  116.569   2.3697  136.923   5.4983  148.311   7.7547  125.411   7.7970  121.494   3.1963  111.644   3.4995 0.000000 0.000000 
1 1 1   17    5    1 o  120.966   1.6819  146.671   4.0670  144.010   5.6426  149.548   5.8672  119.829   2.3544  122.104   2.4025 -2.274940 3.363867 
1 1 1   17    5    2 o   97.154   1.8338   94.224   3.5535  102.075   5.2643   87.652   4.8164  100.851   2.6100   93.458   2.5767 7.392418 3.667627 
1 1 1   17    5    3 o   80.380   2.0851   64.392   3.3264   54.095   4.5078   76.702   4.9289   73.365   3.0722   87.395   2.8199 -14.03000 4.170160 
1 1 1   17    5    4 f   68.592   2.3930   47.329   3.2821   47.762   4.6988   46.918   4.5865   68.895   3.4101   68.290   3.3581 0.6049271 4.786008 
1 1 1   17    5    5 o   36.961   4.3061   14.115   3.1137   15.165   4.4735   13.129   4.3365   38.591   5.7961   35.330   6.3698 3.260288 8.612121 
1 1 1   17    5    6 f   37.431   4.3503   14.587   3.1005   10.450   4.2602   19.246   4.5210   31.314   6.9825   43.547   5.1910 -12.23322 8.700609 
1 1 1   17    5    7 o   48.980   3.2053   24.115   3.1263   27.492   4.6118   21.243   4.2526   52.146   4.4220   45.813   4.6412 6.332954 6.410523 
1 1 1   17    5    8 o   84.037   2.0293   70.992   3.4091   72.747   4.7900   69.192   4.8530   85.098   2.8144   82.977   2.9243 2.120354 4.058624 
1 1 1   17    5    9 o   55.788   3.0383   30.575   3.3416   37.623   5.2758   25.853   4.3182   61.001   4.3243   50.574   4.2692 10.42669 6.076638 
1 1 1   17    5   10 o   77.458   2.1967   60.381   3.3990   63.983   4.8210   56.820   4.7930   79.769   3.0219   75.148   3.1890 4.621010 4.393354 
1 1 1   17    5   11 o   66.610   2.3709   44.702   3.1552   47.143   4.4703   42.278   4.4541   68.434   3.2661   64.785   3.4376 3.649620 4.741780 
1 1 1   17    5   12 o   62.993   2.5872   39.944   3.2551   37.190   4.5079   42.945   4.7053   60.720   3.7121   65.266   3.6048 -4.545807 5.174344 
1 1 1   17    5   13 o   57.307   2.8179   33.172   3.2276   33.210   4.6493   33.137   4.4842   57.328   4.0550   57.285   3.9139 0.4290390E-01 5.635735 
1 1 1   17    5   14 o   55.732   2.8548   31.155   3.1568   26.070   4.2858   37.185   4.6673   50.770   4.2208   60.693   3.8450 -9.922752 5.709517 
1 1 1   17    5   15 o   49.076   3.2429   24.510   3.1687   22.319   4.5415   26.588   4.4234   46.893   4.8424   51.259   4.3147 -4.366501 6.485828 
1 1 1   17    5   16 o  101.966   1.8291  104.415   3.7299  106.373   5.2917  102.481   5.2581  102.919   2.5708  101.013   2.6027 1.905884 3.658280 
1 1 1   17    5   17 o   50.222   3.0696   25.511   3.0795   23.823   4.2932   27.299   4.4198   48.500   4.4260   51.943   4.2545 -3.442860 6.139178 
1 1 1   17    5   18 o   72.404   2.3577   52.803   3.4135   53.312   4.8782   52.315   4.7783   72.743   3.3531   72.065   3.3153 0.6777725 4.715304 
1 1 1   17    5   19 o   65.273   2.5390   43.031   3.3082   46.221   4.6879   39.867   4.6690   67.706   3.4620   62.841   3.7150 4.864990 5.078009 
1 1 1   17    5   20 o   65.898   2.4376   43.761   3.2112   42.577   4.4578   45.037   4.6296   64.976   3.4303   66.821   3.4642 -1.844765 4.875239 
1 1 1   17    5   21 o   74.793   2.3101   56.422   3.4513   59.901   4.8960   52.986   4.8659   77.103   3.1750   72.484   3.3565 4.619324 4.620268 
1 1 1   17    5   22 o   63.893   2.5203   41.293   3.2155   42.778   4.4784   39.714   4.6196   65.102   3.4395   62.685   3.6848 2.417416 5.040626 
1 1 1   17    5   23 o   92.071   1.9909   85.032   3.6586   92.936   5.3382   78.031   5.0241   96.100   2.7775   88.042   2.8532 8.058060 3.981855 
1 1 1   17    5   24 o   68.339   2.5375   47.235   3.4634   50.356   4.9206   44.171   4.8757   70.598   3.4849   66.080   3.6892 4.518265 5.074944 
1 1 1   17    5   25 o   53.632   2.9955   29.241   3.2090   29.748   4.4533   28.694   4.6283   54.140   4.1128   53.124   4.3562 1.015659 5.990905 
1 1 1   17    5   26 o   46.833   3.5121   22.399   3.2875   23.420   4.7478   21.458   4.5564   47.859   4.9602   45.807   4.9735 2.051525 7.024163 
1 1 1   17    5   27 o   21.966   5.6016   4.4451   3.1737   5.2579   4.3538   3.5235   4.6360   22.975   7.8664   20.957   7.9769 2.018618 11.20320 
1 1 1   17    5   28 o   24.277   5.8051   5.9987   3.3690   5.1376   4.8170   6.8232   4.7137   23.150   8.2404   25.403   8.1788 -2.253157 11.61019 
1 1 1   17    5   29 o   21.380   5.6571   3.9193   3.2720   4.4123   4.6185   3.4226   4.6362   21.995   8.0448   20.765   7.9558 1.230122 11.31428 
1 1 1   17    5   30 o   25.653   5.7686   6.9412   3.3670   8.5772   4.8693   5.4423   4.6607   27.942   8.1896   23.364   8.1262 4.577627 11.53712 
1 1 1   17    5   31 o   20.662   5.6340   3.0305   3.3938   5.1060   4.8037   0.9623   4.7954   23.016   8.2254   18.309   7.7012 4.707407 11.26792 
1 1 1   17    5   32 o   25.877   5.8196   7.1248   3.4086   5.8888   4.7068   8.4880   4.9429   23.978   8.1791   27.776   8.2809 -3.797932 11.63924 
1 1 1   17    5   33 o   19.629   5.5823   2.1050   3.4313   3.9032   4.8161   0.2513   4.8899   21.483   8.1441   17.774   7.6369 3.709236 11.16465 
1 1 1   17    5   34 o   64.933   2.7350   42.942   3.5478   43.227   4.9116   42.632   5.1302   65.188   3.7672   64.678   3.9660 0.5095749 5.470026 
1 1 1   17    5   35 o   51.085   3.4368   26.894   3.5102   27.272   4.9238   26.504   5.0056   51.474   4.7828   50.696   4.9369 0.7778778 6.873692 
1 1 1   17    5   36 o   52.110   3.3383   28.011   3.4711   29.614   4.8548   26.334   4.9648   53.701   4.5202   50.520   4.9137 3.181217 6.676593 
1 1 1   17    5   37 o   35.349   5.0594   13.745   3.4523   15.093   4.8974   12.414   4.8673   37.240   6.8304   33.457   7.4656 3.782856 10.11875 
1 1 1   17    5   38 o   31.920   5.4032   11.378   3.4113   10.279   4.8342   12.468   4.8145   30.286   7.8994   33.555   7.3741 -3.269272 10.80634 
1 1 1   17    5   39 o   19.728   5.5178   2.0958   3.4412   5.1613   4.7856  -1.1864   4.9519   22.875   8.2064   16.582   7.3783 6.292538 11.03558 
1 1 1   17    5   40 o   62.252   2.8569   39.678   3.5562   39.764   5.0813   39.595   4.9788   62.304   4.0778   62.200   4.0023 0.1047211 5.713753 
1 1 1   17    5   41 o   62.718   2.8005   40.340   3.5010   41.557   4.8068   38.965   5.1095   63.796   3.7673   61.640   4.1446 2.155518 5.600912 
1 1 1   17    5   42 o   28.707   5.6908   9.2005   3.4635   11.677   4.9968   6.9106   4.8052   32.193   7.8259   25.221   8.2641 6.971983 11.38161 
1 1 1   17    5   43 o   44.315   3.8651   20.458   3.4134   20.574   4.6464   20.322   5.0311   44.529   5.2173   44.101   5.7041 0.4283028 7.730279 
1 1 1   17    5   44 o   17.643   5.3473  -0.2178   3.5012   2.5865   4.9970  -2.9221   4.9071   20.037   8.0823   15.249   7.0037 4.788486 10.69462 
1 1 1   17    5   45 o   34.438   5.1435   13.101   3.5198   8.8776   4.8841   17.664   5.0770   28.018   8.1988   40.858   6.2131 -12.83967 10.28705 
1 1 1   17    5   46 o   36.278   4.9991   14.601   3.4938   15.371   4.8661   13.782   5.0194   37.438   6.7451   35.118   7.3803 2.319492 9.998280 
1 1 1   17    5   47 o   19.500   5.6963   1.5516   3.7359  -1.0208   5.2686   4.1530   5.2984   17.103   7.6104   21.898   8.4777 -4.794565 11.39251 
1 1 1   17    5   48 o   39.791   5.0902   17.743   3.8984   20.324   5.3286   14.771   5.7184   43.720   6.0940   35.862   8.1549 7.858135 10.18033 
1 1 1   17    5   49 o   21.368   6.0178   2.4130   4.1275   6.6357   5.8981  -1.6393   5.7780   25.240   9.1049   17.495   7.8712 7.745604 12.03557 
1 1 1   17    5   50 o   21.468   6.4663   1.7438   4.8877   1.0519   6.9949   2.4039   6.8325   21.042   9.0888   21.894   9.2002 -0.8526020 12.93252 
1 1 1   17    5   51 o   48.042   5.2193   25.289   5.0057   26.854   7.0712   23.717   7.0871   49.679   7.1169   46.404   7.6363 3.274574 10.43850 
1 1 1   17    5   52 o   42.583   6.9552   21.797   5.8077   21.620   8.1286   21.983   8.3008   42.448   9.7709   42.717   9.9011 -0.2690735 13.91050 
1 1 1   17    5   53 o   63.086   4.9806   43.238   6.2737   40.824   8.5802   46.011   9.1964   61.227   7.0069   64.945   7.0802 -3.717545 9.961231 
1 1 1   17    5   54 o   38.674   7.7516   18.949   6.2728   19.608   8.6241   18.208   9.1405   39.598   10.654   37.751   11.262 1.846813 15.50321 
1 1 1   17    5   55 f   46.096   6.9540   25.865   6.2330   29.993   8.8279   21.761   8.8017   50.488   9.0725   41.704   10.541 8.784119 13.90796 
1 1 1   17    5   56 o   27.391   7.6736   8.2160   6.4935   12.184   8.8837   3.6641   9.5150   30.545   11.159   24.237   10.536 6.308418 15.34712 
1 1 1   17    5   57 o   31.503   9.8810   11.703   12.525   8.1277   18.744   14.587   16.836   30.379   13.850   32.628   14.097 -2.249756 19.76207 
1 1 1   17    5   58 o   27.385   9.1785  -2.0226   13.286   1.5675   20.506  -4.6204   17.443   28.909   13.606   25.861   12.323 3.047480 18.35696 
1 1 1   17    5   59 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    5   60 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    6    0 o  109.599   2.4695  121.079   5.3544  121.966   7.1364  119.936   8.0993  110.111   3.2468  109.087   3.7218 0.000000 0.000000 
1 1 1   17    6    1 o   56.005   2.8516   31.686   3.1938   32.008   4.5563   31.375   4.4782   56.282   4.0477   55.728   4.0179 0.5546684 5.703298 
1 1 1   17    6    2 o   57.967   2.7782   33.960   3.2033   29.501   4.4697   38.667   4.5930   54.021   4.1370   61.912   3.7093 -7.890755 5.556423 
1 1 1   17    6    3 f   77.563   2.1332   60.390   3.3059   63.433   4.8052   57.656   4.5551   79.413   3.0255   75.713   3.0081 3.699654 4.266431 
1 1 1   17    6    4 o   83.133   2.0234   69.449   3.3623   66.325   4.7115   72.691   4.7999   81.222   2.9004   85.043   2.8220 -3.821060 4.046738 
1 1 1   17    6    5 o   45.471   3.5995   21.454   3.1994   25.446   4.4052   16.999   4.6544   50.135   4.3933   40.807   5.7029 9.327988 7.198932 
1 1 1   17    6    6 f   81.248   2.0511   66.376   3.3325   65.247   4.7199   67.497   4.7058   80.555   2.9296   81.941   2.8715 -1.386223 4.102199 
1 1 1   17    6    7 o   75.828   2.1250   57.843   3.2217   59.431   4.5544   56.252   4.5578   76.876   2.9622   74.779   3.0475 2.096794 4.249907 
1 1 1   17    6    8 o   90.049   1.9255   81.437   3.4663   84.784   4.9549   78.230   4.8509   91.864   2.6969   88.234   2.7489 3.629990 3.850915 
1 1 1   17    6    9 f   70.625   2.5711   50.347   3.6248   49.508   5.2649   51.102   4.9980   70.045   3.7582   71.205   3.5096 -1.159676 5.142134 
1 1 1   17    6   10 o   99.236   1.7994   98.848   3.5705   96.840   4.9860  100.961   5.1155   98.204   2.5386  100.269   2.5509 -2.065704 3.598809 
1 1 1   17    6   11 o   56.859   3.1555   33.794   3.4563   27.889   5.3687   37.974   4.5170   52.364   5.1263   61.353   3.6811 -8.989208 6.311044 
1 1 1   17    6   12 o   42.044   3.7497   17.992   3.1518   17.362   4.3923   18.661   4.5252   41.283   5.3198   42.804   5.2859 -1.521488 7.499421 
1 1 1   17    6   13 o   55.128   2.8911   30.757   3.1807   28.255   4.4736   33.315   4.5231   52.837   4.2334   57.419   3.9387 -4.582771 5.782298 
1 1 1   17    6   14 o   80.358   2.0942   64.946   3.3652   63.557   4.7110   66.394   4.8086   79.480   2.9636   81.236   2.9596 -1.755592 4.188392 
1 1 1   17    6   15 o   57.198   3.0967   32.224   3.4910   40.541   5.4756   26.529   4.5313   63.248   4.3287   51.148   4.4296 12.10038 6.193444 
1 1 1   17    6   16 f   43.774   3.7363   19.555   3.2705   20.086   4.6573   19.038   4.5936   44.367   5.2486   43.182   5.3190 1.184998 7.472538 
1 1 1   17    6   17 o   78.458   2.1699   62.002   3.4048   61.840   4.8287   62.161   4.8016   78.354   3.0813   78.562   3.0559 -0.2075424 4.339727 
1 1 1   17    6   18 o   75.212   2.2495   57.015   3.3835   56.248   4.7563   57.801   4.8143   74.699   3.1836   75.724   3.1788 -1.025024 4.498956 
1 1 1   17    6   19 o   56.915   2.9167   32.852   3.3189   33.835   4.6922   31.869   4.6950   57.779   4.0605   56.051   4.1882 1.728138 5.833387 
1 1 1   17    6   20 o   52.360   3.1360   28.010   3.2638   31.149   4.5791   24.769   4.6532   55.413   4.1318   49.307   4.7186 6.106075 6.271964 
1 1 1   17    6   21 o   72.373   2.4021   52.901   3.4764   54.279   4.9393   51.548   4.8937   73.313   3.3686   71.433   3.4254 1.880356 4.804254 
1 1 1   17    6   22 o   49.117   3.3733   24.631   3.3119   25.249   4.6511   23.995   4.7171   49.763   4.6732   48.472   4.8658 1.291306 6.746516 
1 1 1   17    6   23 o   50.901   3.2783   26.456   3.3311   28.303   4.7125   24.612   4.7093   52.714   4.4699   49.089   4.7967 3.625504 6.556554 
1 1 1   17    6   24 o   73.510   2.3866   54.617   3.5054   51.423   4.9097   57.938   5.0063   71.302   3.4429   75.718   3.3059 -4.416031 4.773129 
1 1 1   17    6   25 o   81.471   2.1913   66.994   3.5699   65.470   4.9946   68.586   5.1044   80.523   3.1014   82.418   3.0967 -1.895103 4.382679 
1 1 1   17    6   26 o   70.428   2.5465   50.175   3.5816   54.107   5.1869   46.591   4.9517   73.074   3.5490   67.782   3.6527 5.291740 5.092905 
1 1 1   17    6   27 o   59.473   2.8783   35.979   3.4215   35.222   4.7377   36.803   4.9464   58.832   4.0265   60.115   4.1141 -1.282990 5.756598 
1 1 1   17    6   28 o   58.612   3.0835   35.063   3.6029   38.919   5.1740   31.434   5.0201   61.786   4.1870   55.438   4.5277 6.348331 6.166908 
1 1 1   17    6   29 o   79.094   2.3093   63.323   3.6525   64.240   5.1468   62.393   5.1842   79.681   3.2296   78.507   3.3017 1.174065 4.618646 
1 1 1   17    6   30 o   72.025   2.5657   52.581   3.6867   57.959   5.3220   47.620   5.1118   75.592   3.5202   68.458   3.7335 7.133720 5.131402 
1 1 1   17    6   31 o   42.107   4.1291   18.453   3.4755   18.581   4.8513   18.319   4.9816   42.285   5.7365   41.929   5.9405 0.3560143 8.258111 
1 1 1   17    6   32 o   61.281   2.9338   38.398   3.5898   35.875   5.0733   40.927   5.0803   59.221   4.2834   63.342   4.0102 -4.120895 5.867640 
1 1 1   17    6   33 o   38.303   4.7019   15.817   3.4971   17.134   4.8340   14.370   5.0654   40.462   5.9734   36.144   7.2629 4.318466 9.403758 
1 1 1   17    6   34 f   20.053   5.6865   2.5492   3.5061   3.6285   4.8948   1.4120   5.0245   21.132   8.1552   18.975   7.9270 2.156448 11.37300 
1 1 1   17    6   35 o   20.791   5.7432   3.2105   3.4724   2.2140   4.7709   4.3331   5.0636   19.424   7.8715   22.159   8.3653 -2.735342 11.48644 
1 1 1   17    6   36 f   16.100   5.1379  -2.3823   3.5849  -4.6383   5.0633  -0.1148   5.0764   14.517   6.8141   17.682   7.6916 -3.165417 10.27584 
1 1 1   17    6   37 o   26.965   5.8626   8.0751   3.4692   7.3956   4.8367   8.7950   4.9787   25.940   8.2781   27.989   8.3039 -2.049549 11.72527 
1 1 1   17    6   38 o   28.055   5.6316   8.6671   3.6289   3.7089   5.1741   13.467   5.0909   21.418   8.3600   34.692   7.5477 -13.27372 11.26314 
1 1 1   17    6   39 f   42.775   4.3105   19.930   3.4723   24.960   4.8571   14.671   4.9658   49.076   4.9485   36.474   7.0592 12.60266 8.620954 
1 1 1   17    6   40 o   23.664   5.8493   5.3459   3.5887   8.5012   5.1300   2.3218   5.0222   27.534   8.4827   19.794   8.0562 7.740484 11.69864 
1 1 1   17    6   41 o   24.049   5.7898   5.7257   3.4624   3.0964   4.7860   8.6127   5.0151   20.359   8.0169   27.738   8.3557 -7.378557 11.57963 
1 1 1   17    6   42 o   71.150   2.6659   51.649   3.7934   51.587   5.3332   51.711   5.3966   71.116   3.7497   71.185   3.7906 -0.6985474E-01 5.331832 
1 1 1   17    6   43 o   61.028   3.0812   38.391   3.7477   41.898   5.2931   34.865   5.3071   63.911   4.1409   58.144   4.5637 5.767090 6.162352 
1 1 1   17    6   44 o  101.815   2.0992  105.056   4.2713  104.686   5.9204  105.458   6.1683  101.654   2.9120  101.977   3.0244 -0.3225555 4.198406 
1 1 1   17    6   45 o   95.003   2.3083   91.674   4.3809   98.093   6.3242   85.753   6.0744   98.217   3.2195   91.789   3.3089 6.428017 4.616697 
1 1 1   17    6   46 o   46.475   4.3368   22.963   4.0274   22.375   5.5550   23.614   5.8475   45.885   6.0532   47.065   6.2121 -1.179523 8.673610 
1 1 1   17    6   47 o   70.469   3.1244   51.222   4.4032   50.354   6.1945   52.108   6.2601   69.859   4.4336   71.079   4.4036 -1.220474 6.248854 
1 1 1   17    6   48 o   27.225   6.6110   7.3231   4.8234   13.165   6.7790   1.3331   6.8644   33.328   9.6293   21.122   9.0608 12.20656 13.22207 
1 1 1   17    6   49 o   44.014   7.3579   24.409   6.4362   19.195   10.577   27.474   8.1105   38.376   12.241   49.652   8.1673 -11.27625 14.71576 
1 1 1   17    6   50 o   39.796   8.2754   20.045   7.5607   29.506   10.892   11.246   10.503   48.363   11.428   31.229   11.972 17.13414 16.55073 
1 1 1   17    6   51 o  103.630   3.8886  113.160   8.0589  113.224   11.468  113.097   11.327  103.626   5.5334  103.633   5.4651 -0.7492065E-02 7.777259 
1 1 1   17    6   52 o   62.617   5.4240   43.406   6.7884   41.918   9.3991   45.029   9.8148   61.521   7.6389   63.712   7.7025 -2.190742 10.84808 
1 1 1   17    6   53 o   33.822   7.5686   14.209   5.9676   18.372   8.2478   9.6351   8.6451   38.458   10.451   29.186   10.950 9.272924 15.13726 
1 1 1   17    6   54 o   21.701   6.8195   0.4024   5.9372  -1.1640   8.2640   2.0735   8.5355   20.601   9.3329   22.800   9.9457 -2.199402 13.63896 
1 1 1   17    6   55 o   33.078   9.7844   16.103   10.793   18.451   16.162   14.213   14.500   34.221   14.251   31.935   13.410 2.286139 19.56884 
1 1 1   17    6   56 o   30.849   9.5192   9.8247   11.017   16.763   16.883   4.6784   14.540   33.955   14.374   27.742   12.484 6.212605 19.03847 
1 1 1   17    6   57 o   44.817   14.789   0.0000   0.0000  ?   ?    33.872   15.388  ?   ?    44.817   14.789      ?      ? 
1 1 1   17    6   58 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    6   59 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    7    0 o  132.310   2.3022  176.090   6.0813  179.267   8.5282  172.804   8.6742  133.539   3.1972  131.080   3.3134 0.000000 0.000000 
1 1 1   17    7    1 f  108.164   1.8263  117.670   3.9237  116.385   5.8867  118.697   5.2634  107.602   2.7354  108.726   2.4205 -1.124359 3.652563 
1 1 1   17    7    2 o   59.210   2.8885   35.999   3.3594   39.188   4.4847   31.921   5.0710   62.319   3.5981   56.100   4.5196 6.219387 5.776956 
1 1 1   17    7    3 o   84.381   1.9886   71.648   3.3532   70.035   4.8077   73.176   4.6792   83.444   2.8808   85.318   2.7422 -1.873650 3.977249 
1 1 1   17    7    4 o   46.676   3.7911   23.667   3.3017   30.204   4.4208   15.421   4.9650   54.643   4.0452   38.710   6.4130 15.93224 7.582201 
1 1 1   17    7    5 o   90.935   1.8695   82.982   3.3975   87.290   4.9098   79.024   4.7062   93.198   2.6341   88.673   2.6537 4.525307 3.739030 
1 1 1   17    7    6 o  123.354   1.6493  152.708   4.0682  148.727   5.6976  156.848   5.8107  121.713   2.3406  124.995   2.3244 -3.282524 3.298670 
1 1 1   17    7    7 o   75.969   2.2681   58.797   3.4045   67.185   4.7266   49.753   4.9081   81.716   2.8921   70.222   3.4947 11.49405 4.536180 
1 1 1   17    7    8 o   79.759   2.1018   64.027   3.3493   67.980   4.7768   60.203   4.6974   82.192   2.9059   77.325   3.0374 4.866783 4.203547 
1 1 1   17    7    9 o   83.594   1.9875   70.301   3.3227   71.387   4.7028   69.219   4.6951   84.242   2.7912   82.946   2.8302 1.296364 3.975056 
1 1 1   17    7   10 o   42.020   3.7761   18.080   3.1665   19.252   4.4505   16.878   4.5062   43.439   5.1227   40.602   5.5493 2.837181 7.552249 
1 1 1   17    7   11 o   76.782   2.1422   59.368   3.2883   61.754   4.6875   57.057   4.6141   78.308   2.9930   75.257   3.0656 3.050301 4.284372 
1 1 1   17    7   12 o   74.113   2.2595   55.390   3.3474   57.593   4.7454   53.208   4.7227   75.591   3.1389   72.635   3.2510 2.955406 4.519004 
1 1 1   17    7   13 o   82.977   2.0634   69.175   3.4175   75.636   4.9535   63.307   4.7210   86.678   2.8574   79.277   2.9775 7.401588 4.126793 
1 1 1   17    7   14 o   47.138   3.7071   23.246   3.3937   25.518   4.4513   20.094   5.2445   50.101   4.4424   44.176   5.9359 5.924759 7.414192 
1 1 1   17    7   15 o   43.661   3.6939   19.511   3.2253   19.674   4.5498   19.346   4.5729   43.852   5.1877   43.470   5.2599 0.3815460 7.387733 
1 1 1   17    7   16 o   33.631   4.9458   12.210   3.2217   10.565   4.5255   13.900   4.5874   31.178   7.3657   36.085   6.6022 -4.906408 9.891536 
1 1 1   17    7   17 o   55.547   3.0435   31.471   3.3574   35.971   4.7751   27.072   4.7216   59.547   4.0095   51.547   4.5799 8.000076 6.087006 
1 1 1   17    7   18 o   43.730   3.7965   19.611   3.3182   20.644   4.7747   18.646   4.6146   44.853   5.3227   42.608   5.4152 2.244602 7.593083 
1 1 1   17    7   19 o   43.224   3.8353   19.199   3.3058   17.316   4.6111   21.190   4.7418   41.000   5.6234   45.447   5.2168 -4.447765 7.670528 
1 1 1   17    7   20 f   54.341   3.3932   30.996   3.5845   25.229   5.3862   35.580   4.8025   49.511   5.4393   59.170   4.0582 -9.658550 6.786406 
1 1 1   17    7   21 o  132.996   1.7091  177.943   4.5459  178.633   6.4069  177.244   6.4510  133.260   2.4039  132.733   2.4301 0.5276337 3.418205 
1 1 1   17    7   22 o   72.338   2.6070   54.126   3.6950   45.227   5.4825   61.531   5.0015   66.657   4.1124   78.019   3.2053 -11.36118 5.214057 
1 1 1   17    7   23 o   87.822   2.0633   77.821   3.6236   76.287   5.0791   79.410   5.1712   86.941   2.9210   88.704   2.9149 -1.763123 4.126597 
1 1 1   17    7   24 o   79.100   2.2847   63.239   3.6129   65.455   5.1953   61.164   5.0277   80.441   3.2292   77.758   3.2329 2.682762 4.569443 
1 1 1   17    7   25 o   29.999   5.5754   9.9764   3.3890   9.7665   4.8205   10.182   4.7656   29.681   7.9563   30.318   7.8126 -0.6370869 11.15075 
1 1 1   17    7   26 o   34.833   5.0119   13.108   3.4303   16.367   4.9236   10.035   4.7818   39.591   6.2182   30.076   7.8619 9.514107 10.02377 
1 1 1   17    7   27 o   44.277   4.1594   20.891   3.4693   27.097   4.9633   14.962   4.8512   51.359   4.8319   37.195   6.7717 14.16431 8.318896 
1 1 1   17    7   28 o   58.772   3.0029   35.359   3.5210   32.728   4.9982   37.950   4.9611   56.546   4.4196   60.998   4.0666 -4.451954 6.005847 
1 1 1   17    7   29 o   25.318   5.6416   6.5075   3.5092   2.1597   5.0122   10.688   4.9146   19.723   8.0413   30.913   7.9150 -11.18960 11.28310 
1 1 1   17    7   30 o   60.405   2.9871   37.390   3.5934   33.210   5.0427   41.703   5.1218   56.901   4.4311   63.909   4.0071 -7.008038 5.974250 
1 1 1   17    7   31 o   31.644   5.5808   11.227   3.5240   11.156   4.9821   11.299   4.9854   31.538   7.9064   31.749   7.8786 -0.2109566 11.16165 
1 1 1   17    7   32 o   35.888   5.0857   14.138   3.5209   13.870   4.9221   14.419   5.0385   35.534   7.1771   36.241   7.2073 -0.7062187 10.17132 
1 1 1   17    7   33 o   16.818   5.2708  -1.0251   3.5314  -0.8683   5.0169  -1.1791   4.9717   16.981   7.5057   16.654   7.4021 0.3278770 10.54166 
1 1 1   17    7   34 o   32.559   5.4540   11.880   3.5020   12.867   4.9782   10.914   4.9273   33.981   7.5247   31.138   7.8970 2.842861 10.90803 
1 1 1   17    7   35 o   26.767   5.7828   7.7522   3.5576   11.223   5.0874   4.4304   4.9769   31.462   8.0514   22.073   8.3029 9.388653 11.56561 
1 1 1   17    7   36 o   26.738   5.5794   7.5682   3.5076   12.400   5.0189   2.9547   4.9042   33.194   7.7022   20.281   8.0743 12.91334 11.15874 
1 1 1   17    7   37 o   93.434   2.1325   88.433   3.9838   91.311   5.6794   85.644   5.5896   94.940   2.9911   91.927   3.0402 3.012901 4.264919 
1 1 1   17    7   38 o   26.672   5.9035   7.9158   3.9490   1.5657   6.3939   11.832   5.0211   20.901   8.8469   32.442   7.8189 -11.54137 11.80691 
1 1 1   17    7   39 o   55.121   3.3258   31.306   3.6653   30.235   5.1350   32.418   5.2333   54.147   4.7417   56.095   4.6647 -1.947586 6.651559 
1 1 1   17    7   40 o   19.379   5.6557   1.4226   3.6621   3.9471   5.2539  -0.9630   5.1074   21.773   8.4395   16.984   7.5315 4.789116 11.31144 
1 1 1   17    7   41 o   25.743   6.0429   7.2545   3.6324   7.0071   5.0660   7.5162   5.2111   25.374   8.4854   26.112   8.6061 -0.7386761 12.08587 
1 1 1   17    7   42 o   22.911   5.8175   4.5735   3.6890   0.5183   5.2451   8.5428   5.1893   18.345   7.8965   27.477   8.5451 -9.132318 11.63498 
1 1 1   17    7   43 o   39.228   4.9576   16.855   3.8061   16.050   5.3924   17.655   5.3729   37.885   7.3801   40.570   6.6217 -2.684975 9.915266 
1 1 1   17    7   44 o   21.603   6.0686   3.5477   3.9643   5.0387   5.5845   2.0332   5.6284   23.096   8.7656   20.111   8.3949 2.985222 12.13712 
1 1 1   17    7   45 o   43.592   5.1496   20.837   4.3870   22.290   6.2590   19.435   6.1508   45.519   6.8751   41.665   7.6686 3.854435 10.29921 
1 1 1   17    7   46 o   59.500   4.1763   37.730   4.9121   42.606   6.8117   32.446   7.0904   63.834   5.3355   55.165   6.4265 8.668301 8.352644 
1 1 1   17    7   47 o   44.033   6.4719   22.675   5.5096   24.202   8.0345   21.319   7.5698   45.475   9.1556   42.591   9.1497 2.883968 12.94381 
1 1 1   17    7   48 o   76.137   4.6576   62.407   7.0837   60.640   10.163   64.075   9.8782   74.928   6.7822   77.347   6.3857 -2.419037 9.315295 
1 1 1   17    7   49 o   59.053   5.9210   39.507   6.6719   49.141   9.6403   30.650   9.2432   67.096   7.1840   51.009   9.4139 16.08643 11.84192 
1 1 1   17    7   50 o   76.964   4.4352   63.699   6.7815   55.560   9.5587   71.948   9.6228   71.660   6.6695   82.269   5.8483 -10.60979 8.870468 
1 1 1   17    7   51 o   27.590   7.7806   7.5190   6.4558   7.7419   9.0993   7.2931   9.1607   27.752   11.014   27.428   10.993 0.3240910 15.56126 
1 1 1   17    7   52 o   33.868   8.0318   14.972   6.4310   13.738   9.0928   16.208   9.0967   32.623   11.350   35.113   11.367 -2.489731 16.06368 
1 1 1   17    7   53 o   28.499   8.9607   5.8798   10.284   14.867   15.695  -0.8815   13.613   32.336   13.780   24.661   11.458 7.674999 17.92148 
1 1 1   17    7   54 o   28.455   8.9700   5.9883   10.188   9.7892   15.762   3.2604   13.353   30.416   13.389   26.495   11.940 3.921000 17.93998 
1 1 1   17    7   55 o   27.396   8.8335   3.8732   10.656   3.3438   16.409   4.2594   14.013   27.749   12.771   27.043   12.207 0.7060757 17.66691 
1 1 1   17    7   56 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    7   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    8    0 o   77.190   3.1759   60.544   4.8602   56.139   6.7002   65.435   7.0608   74.186   4.5512   80.194   4.4307 0.000000 0.000000 
1 1 1   17    8    1 f   46.527   3.5224   22.102   3.2770   22.520   4.6932   21.704   4.5777   46.953   4.9978   46.100   4.9649 0.8520088 7.044780 
1 1 1   17    8    2 o   63.025   2.6386   40.295   3.3125   44.517   4.6915   36.097   4.6777   66.364   3.5347   59.686   3.9186 6.677086 5.277275 
1 1 1   17    8    3 o   45.117   3.6191   20.729   3.2477   23.968   4.7495   17.885   4.4509   48.455   4.9009   41.780   5.3267 6.675308 7.238276 
1 1 1   17    8    4 o   24.551   5.5475   6.1546   3.1812   8.3724   4.4600   3.8577   4.5390   27.780   7.7421   21.321   7.9472 6.458635 11.09492 
1 1 1   17    8    5 o   18.771   5.4111   1.5992   3.2082   2.6092   4.7033   0.7203   4.3873   20.026   7.9277   17.516   7.3670 2.509275 10.82230 
1 1 1   17    8    6 o   42.700   3.8711   18.844   3.2325   14.163   4.4926   23.869   4.6545   37.037   6.0651   48.363   4.8120 -11.32674 7.742164 
1 1 1   17    8    7 o   75.635   2.2438   57.657   3.3923   60.244   4.8860   55.249   4.7134   77.273   3.1615   73.996   3.1849 3.277184 4.487625 
1 1 1   17    8    8 o   30.228   5.2864   9.9287   3.2399   7.1134   4.5189   12.907   4.6476   25.831   7.9622   34.625   6.9561 -8.794506 10.57282 
1 1 1   17    8    9 o   36.794   4.5834   14.668   3.2016   9.8231   4.5387   19.467   4.5168   29.997   7.5623   43.591   5.1809 -13.59346 9.166791 
1 1 1   17    8   10 o  100.176   1.8848  101.032   3.7755   99.677   5.3692  102.357   5.3099   99.503   2.6980  100.848   2.6326 -1.344948 3.769599 
1 1 1   17    8   11 o   49.792   3.3938   25.427   3.3535   26.216   4.5158   24.457   5.0072   50.730   4.4508   48.853   5.1247 1.876450 6.787683 
1 1 1   17    8   12 o   97.971   1.9074   96.459   3.7334  102.477   5.4144   91.003   5.1549  100.882   2.6835   95.060   2.7114 5.822075 3.814845 
1 1 1   17    8   13 o  110.467   1.9397  123.132   4.2482  121.371   6.4205  124.503   5.6657  109.707   2.9262  111.227   2.5469 -1.519356 3.879342 
1 1 1   17    8   14 o  113.305   1.7658  129.128   4.0005  132.025   5.7345  126.381   5.5837  114.541   2.5033  112.069   2.4912 2.471413 3.531627 
1 1 1   17    8   15 o   60.865   3.1190   39.083   3.6596   45.311   4.8578   30.909   5.5649   66.859   3.6329   54.871   5.0709 11.98746 6.237951 
1 1 1   17    8   16 o   55.178   3.0313   31.048   3.3416   32.887   4.7469   29.241   4.7047   56.825   4.1768   53.531   4.3944 3.294033 6.062656 
1 1 1   17    8   17 o   27.061   5.5707   7.7789   3.3569   11.214   4.8304   4.5700   4.6686   31.893   7.6580   22.229   8.0924 9.663128 11.14148 
1 1 1   17    8   18 o   38.971   4.2272   15.765   3.2928   15.257   4.5642   16.317   4.7552   38.322   5.9551   39.620   6.0011 -1.297947 8.454373 
1 1 1   17    8   19 o   45.358   3.7060   21.190   3.3601   21.544   4.8478   20.863   4.6614   45.706   5.3032   45.009   5.1783 0.6971092 7.412028 
1 1 1   17    8   20 o   38.234   4.5157   15.648   3.3132   12.144   4.6530   19.251   4.7189   33.312   7.1886   43.156   5.4673 -9.844128 9.031479 
1 1 1   17    8   21 o   24.246   5.7521   5.9941   3.3328   7.6145   4.7886   4.4717   4.6415   26.460   8.2045   22.033   8.0642 4.426388 11.50411 
1 1 1   17    8   22 o   29.475   5.4304   9.6365   3.2866   7.3557   4.6615   11.891   4.6344   26.032   8.0995   32.918   7.2356 -6.885313 10.86076 
1 1 1   17    8   23 o   38.738   4.3719   15.878   3.3036   17.505   4.7270   14.325   4.6190   41.040   5.7590   36.435   6.5795 4.605114 8.743847 
1 1 1   17    8   24 o   52.662   3.2618   28.573   3.4038   24.048   4.7830   33.217   4.8450   48.318   4.9495   57.006   4.2496 -8.688076 6.523562 
1 1 1   17    8   25 f   93.171   2.0416   87.685   3.8033   90.202   5.4497   85.296   5.3104   94.475   2.8842   91.868   2.8902 2.607254 4.083174 
1 1 1   17    8   26 o   60.546   2.8999   37.413   3.4885   43.422   5.0518   31.936   4.8231   65.258   3.8706   55.833   4.3192 9.424458 5.799789 
1 1 1   17    8   27 o   57.584   3.0679   33.994   3.5316   33.306   5.0353   34.660   4.9546   56.985   4.4181   58.184   4.2577 -1.198284 6.135739 
1 1 1   17    8   28 o   34.883   5.0587   13.339   3.4700   16.826   4.9251   9.9025   4.8897   40.048   6.1490   29.718   8.0345 10.33065 10.11744 
1 1 1   17    8   29 o   27.061   5.8199   8.0287   3.5249   5.6965   4.9941   10.344   4.9758   23.774   8.3977   30.348   8.0601 -6.574707 11.63986 
1 1 1   17    8   30 f   41.173   4.3035   17.800   3.5437   17.949   5.0356   17.653   4.9878   41.343   6.0900   41.003   6.0821 0.3398094 8.606997 
1 1 1   17    8   31 o   45.997   3.9486   22.174   3.5542   28.113   5.1448   16.752   4.9159   52.127   4.9349   39.867   6.1654 12.26022 7.897163 
1 1 1   17    8   32 o   60.653   3.0035   37.826   3.6369   35.740   5.1862   39.845   5.1015   58.947   4.3990   62.358   4.0905 -3.410511 6.006935 
1 1 1   17    8   33 o   40.572   4.7371   17.861   3.6593   23.316   5.3132   12.940   5.0470   47.188   5.6297   33.955   7.6200 13.23354 9.474118 
1 1 1   17    8   34 o   62.014   2.9830   39.465   3.6971   37.807   5.2325   41.119   5.2244   60.678   4.3117   63.351   4.1234 -2.672806 5.966009 
1 1 1   17    8   35 o   41.757   4.6648   19.015   3.7060   14.689   5.2931   23.176   5.1906   36.354   7.5335   47.159   5.5033 -10.80534 9.329539 
1 1 1   17    8   36 o   41.008   4.4155   17.765   3.6123   18.862   5.0611   16.626   5.1574   42.392   5.9694   39.624   6.5080 2.768639 8.831059 
1 1 1   17    8   37 o   29.612   5.9958   9.9861   3.7362   9.3924   5.3331   10.558   5.2358   28.778   8.6060   30.447   8.3509 -1.668810 11.99167 
1 1 1   17    8   38 o   24.916   6.0404   6.6302   3.6329   6.3565   5.0669   6.9197   5.2115   24.510   8.4779   25.322   8.6064 -0.8115959 12.08076 
1 1 1   17    8   39 o   43.440   4.5735   20.437   3.8026   25.033   5.4320   16.020   5.3250   48.880   5.5565   38.001   7.2660 10.87896 9.147079 
1 1 1   17    8   40 o   56.305   3.4224   33.153   3.8019   39.264   5.3846   27.078   5.3690   61.713   4.3626   50.896   5.2744 10.81613 6.844855 
1 1 1   17    8   41 o   24.542   6.1334   6.4010   3.7706   7.0942   5.2655   5.6714   5.4019   25.394   8.6509   23.690   8.6969 1.703451 12.26680 
1 1 1   17    8   42 o   53.807   3.8157   30.512   4.0633   25.670   5.7468   35.352   5.7460   49.309   5.8273   58.306   4.9274 -8.997028 7.631327 
1 1 1   17    8   43 o   37.644   5.5962   16.059   4.0836   17.710   5.7599   14.391   5.7904   39.847   7.5027   35.441   8.3054 4.405643 11.19239 
1 1 1   17    8   44 o   45.207   4.7098   21.944   4.2555   21.996   6.1296   21.895   5.9125   45.203   6.7802   45.211   6.5388 -0.8182526E-02 9.419501 
1 1 1   17    8   45 o   22.355   6.6932   2.4747   5.0885   2.9481   8.0566   2.1605   6.5633   23.420   9.9228   21.291   8.9852 2.129148 13.38641 
1 1 1   17    8   46 o   54.867   4.6362   32.456   5.0654   30.851   7.3787   33.886   6.9662   53.366   6.9133   56.367   6.1793 -3.001003 9.272408 
1 1 1   17    8   47 o   31.583   7.3217   10.926   6.0016   19.628   8.6424   2.8211   8.3407   39.648   10.665   23.517   10.035 16.13071 14.64348 
1 1 1   17    8   48 f   38.230   7.5567   18.397   6.0587   15.749   8.6659   20.929   8.4739   35.276   11.057   41.183   10.303 -5.907455 15.11345 
1 1 1   17    8   49 o   42.168   7.2449   21.890   6.0583   20.441   8.6065   23.313   8.5295   40.522   10.527   43.815   9.9571 -3.292679 14.48976 
1 1 1   17    8   50 o   29.638   7.7027   10.829   6.0168   11.718   8.4511   9.9144   8.5682   30.483   10.908   28.793   10.878 1.689659 15.40539 
1 1 1   17    8   51 o   19.031   6.6520 -18.6157   9.1167 -16.5757   13.486 -20.3325   12.372   19.941   9.8052   18.120   8.9919 1.820528 13.30405 
1 1 1   17    8   52 o   37.904   9.5987   22.117   9.4578   17.483   14.287   25.731   12.619   34.436   13.759   41.372   13.388 -6.935673 19.19732 
1 1 1   17    8   53 o   24.601   8.1427  -2.2987   9.8686   0.6973   15.428  -4.3735   12.839   26.294   12.209   22.908   10.777 3.386374 16.28541 
1 1 1   17    8   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    8   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17    9    0 o   39.077   6.9114   18.461   4.6643   17.581   6.6603   19.309   6.5341   37.681   10.242   40.474   9.2827 0.000000 0.000000 
1 1 1   17    9    1 o   73.123   2.4137   54.145   3.5289   53.383   5.0286   54.884   4.9535   72.603   3.4631   73.643   3.3632 -1.039703 4.827418 
1 1 1   17    9    2 o   47.923   3.4504   23.549   3.3067   23.400   4.7017   23.694   4.6515   47.763   4.9219   48.083   4.8370 -0.3201141 6.900850 
1 1 1   17    9    3 o   70.612   2.4886   50.585   3.5070   49.354   5.0916   51.697   4.8375   69.759   3.6494   71.465   3.3845 -1.706802 4.977280 
1 1 1   17    9    4 f   53.534   3.0500   29.237   3.2639   28.127   4.6097   30.353   4.6221   52.496   4.3905   54.572   4.2348 -2.076279 6.100050 
1 1 1   17    9    5 o   32.981   5.1632   11.843   3.3365   14.948   4.8657   9.0864   4.5840   37.243   6.7835   28.720   7.7858 8.522430 10.32636 
1 1 1   17    9    6 o   48.019   3.3692   23.705   3.2176   26.518   4.5498   20.890   4.5510   50.949   4.4651   45.088   5.0468 5.860229 6.738448 
1 1 1   17    9    7 o   34.850   4.8832   13.239   3.3134   10.206   4.7839   16.035   4.5936   30.381   7.8269   39.319   5.8415 -8.937937 9.766418 
1 1 1   17    9    8 o   42.603   3.7675   18.845   3.1714   15.568   4.4820   22.131   4.4881   38.753   5.7828   46.453   4.8308 -7.700096 7.535075 
1 1 1   17    9    9 o   49.917   3.3722   25.552   3.3652   24.982   4.7887   26.109   4.7301   49.344   4.8524   50.489   4.6843 -1.145267 6.744476 
1 1 1   17    9   10 o   48.876   3.3016   24.430   3.2247   25.433   4.6776   23.521   4.4515   49.825   4.6941   47.928   4.6440 1.896683 6.603121 
1 1 1   17    9   11 o   27.303   5.6598   8.1822   3.3018   9.0795   4.6410   7.2626   4.6985   28.668   7.8619   25.937   8.1440 2.731493 11.31967 
1 1 1   17    9   12 o   67.150   2.5436   45.678   3.4126   47.300   4.9639   44.224   4.6993   68.268   3.6356   66.031   3.5584 2.236847 5.087225 
1 1 1   17    9   13 o   52.257   3.1791   27.894   3.2986   23.623   4.5569   32.595   4.7811   47.994   4.7474   56.521   4.2294 -8.527393 6.358118 
1 1 1   17    9   14 o   56.699   3.0110   32.803   3.4131   33.239   4.9068   32.395   4.7507   57.052   4.3002   56.345   4.2157 0.7069397 6.021982 
1 1 1   17    9   15 o   67.247   2.4801   45.882   3.3331   43.804   4.7061   47.973   4.7215   65.698   3.5816   68.795   3.4315 -3.097069 4.960162 
1 1 1   17    9   16 o   75.037   2.3796   56.970   3.5667   61.068   5.1441   53.176   4.9498   77.647   3.3125   72.426   3.4171 5.220299 4.759128 
1 1 1   17    9   17 o   29.251   5.3683   9.4737   3.2445   6.7373   4.5710   12.252   4.6059   25.066   8.0524   33.437   7.1017 -8.371010 10.73666 
1 1 1   17    9   18 o   58.255   2.9648   34.425   3.4389   39.281   5.0893   30.346   4.6650   62.034   4.1020   54.475   4.2818 7.559105 5.929606 
1 1 1   17    9   19 o   53.623   3.1232   29.468   3.3493   29.617   4.7162   29.316   4.7573   53.769   4.3856   53.477   4.4480 0.2924614 6.246450 
1 1 1   17    9   20 o   46.424   3.6430   22.116   3.3616   25.856   4.9835   18.994   4.5536   50.048   4.9787   42.801   5.3195 7.246738 7.285972 
1 1 1   17    9   21 o   26.691   5.4941   7.8705   3.2664   4.7617   4.7444   10.672   4.5038   22.376   8.1567   31.006   7.3627 -8.629902 10.98827 
1 1 1   17    9   22 f   21.544   5.6695   4.0424   3.3487   2.2115   4.8334   5.7327   4.6439   19.497   7.9141   23.590   8.1205 -4.093515 11.33907 
1 1 1   17    9   23 o   61.823   2.7666   39.027   3.4155   36.771   4.8480   41.251   4.8126   60.007   4.0395   63.639   3.7812 -3.632359 5.533102 
1 1 1   17    9   24 f   70.069   2.4311   49.782   3.4045   51.851   4.9272   47.892   4.7095   71.458   3.4476   68.681   3.4285 2.776840 4.862195 
1 1 1   17    9   25 o   88.601   2.0520   79.337   3.6351   81.636   5.2135   77.161   5.0710   89.850   2.9013   87.352   2.9027 2.497841 4.103987 
1 1 1   17    9   26 o   83.051   2.1678   69.900   3.5993   71.997   5.0811   67.787   5.0993   84.321   3.0130   81.782   3.1176 2.538757 4.335614 
1 1 1   17    9   27 o   46.510   3.7696   22.619   3.4540   27.474   4.9546   18.029   4.8176   51.561   4.8046   41.460   5.8100 10.10109 7.539279 
1 1 1   17    9   28 o   71.334   2.4993   51.756   3.5610   55.601   5.1320   48.186   4.9454   73.909   3.4718   68.760   3.5961 5.148773 4.998566 
1 1 1   17    9   29 o   34.295   5.0223   12.899   3.4008   17.083   4.9240   9.0822   4.7026   40.229   6.1199   28.360   7.9649 11.86897 10.04458 
1 1 1   17    9   30 o   44.154   3.9373   20.342   3.4745   21.048   5.0304   19.699   4.8047   44.872   5.6053   43.435   5.5309 1.436836 7.874637 
1 1 1   17    9   31 o   30.643   5.5215   10.589   3.4132   11.952   4.7765   9.1664   4.8791   32.750   7.4571   28.536   8.1449 4.214022 11.04298 
1 1 1   17    9   32 o   17.527   5.3332  -0.6036   3.5639  -4.2141   5.1367   2.7475   4.9487   14.873   6.9595   20.180   8.0831 -5.306278 10.66638 
1 1 1   17    9   33 o   26.168   5.8715   7.5587   3.4724   8.5278   4.8339   6.5256   4.9913   27.571   8.1828   24.766   8.4226 2.804319 11.74306 
1 1 1   17    9   34 o   25.984   5.9296   7.3488   3.6721   4.3387   5.3460   10.038   5.0526   22.269   8.5399   29.699   8.2285 -7.429344 11.85910 
1 1 1   17    9   35 o   38.001   4.8101   15.647   3.5814   14.879   5.0048   16.453   5.1273   36.697   7.0714   39.305   6.5225 -2.607838 9.620159 
1 1 1   17    9   36 o   69.481   2.8105   49.755   3.8817   45.231   5.6160   53.893   5.3713   66.326   4.2336   72.635   3.6975 -6.308807 5.620906 
1 1 1   17    9   37 o   21.265   5.6922   3.1567   3.6183  -0.8419   5.0904   7.2400   5.1440   16.946   7.5162   25.584   8.5505 -8.637810 11.38443 
1 1 1   17    9   38 o   54.643   3.6013   31.240   3.9129   35.311   5.5758   27.289   5.4925   58.296   4.7824   50.991   5.3858 7.304813 7.202643 
1 1 1   17    9   39 o   42.809   4.7581   19.664   4.0728   20.198   5.8287   19.154   5.6933   43.381   6.7180   42.236   6.7399 1.145748 9.516197 
1 1 1   17    9   40 o   64.799   3.2462   43.378   4.2054   43.054   5.8553   43.723   6.0438   64.575   4.5337   65.024   4.6474 -0.4483719 6.492478 
1 1 1   17    9   41 o   74.020   3.0725   56.449   4.5318   63.197   6.5336   50.193   6.2912   78.368   4.1685   69.672   4.5149 8.696785 6.145024 
1 1 1   17    9   42 o   40.046   5.8795   18.289   4.5579   15.087   6.1802   22.107   6.7490   35.916   8.6862   44.176   7.9263 -8.260525 11.75910 
1 1 1   17    9   43 o   20.045   6.2041  -0.1981   4.8214   2.5037   6.9447  -2.7120   6.6988   21.984   9.2585   18.105   8.2610 3.878923 12.40824 
1 1 1   17    9   44 o   28.361   7.1109   9.0589   5.1869   5.9841   7.5109   11.862   7.1716   25.361   10.025   31.361   10.087 -5.999872 14.22174 
1 1 1   17    9   45 o   45.737   6.6277   24.838   5.8502   25.144   8.5086   24.565   8.0568   45.833   9.5919   45.641   9.1490 0.1922035 13.25548 
1 1 1   17    9   46 o   24.610   7.2023   3.8438   5.9352   7.8759   8.5535   0.0996   8.2425   27.580   10.752   21.640   9.5856 5.940033 14.40466 
1 1 1   17    9   47 f   48.003   6.6550   27.572   6.2318   34.749   8.9960   20.950   8.6409   55.348   8.1267   40.657   10.541 14.69116 13.31003 
1 1 1   17    9   48 o   29.956   8.9438   10.933   9.1519   10.677   13.993   11.124   12.098   30.016   12.909   29.897   12.383 0.1198215 17.88762 
1 1 1   17    9   49 o   30.224   8.9091   10.586   9.4106   2.8360   14.340   16.449   12.472   26.735   12.168   33.714   13.016 -6.979221 17.81824 
1 1 1   17    9   50 o   32.037   9.3590   13.491   9.6697   16.682   14.781   11.104   12.785   33.782   13.797   30.293   12.649 3.489494 18.71794 
1 1 1   17    9   51 o   37.825   10.019   22.762   10.114   31.890   16.175   16.903   12.959   42.249   15.094   33.401   13.179 8.848312 20.03809 
1 1 1   17    9   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   10    0 o   30.087   8.2540   12.778   4.7502   15.957   7.2516   10.388   6.2868   34.103   11.810   26.071   11.534 0.000000 0.000000 
1 1 1   17   10    1 o   41.728   4.3046   18.213   3.5803   19.956   5.0807   16.494   5.0463   43.796   5.8004   39.660   6.3618 4.135101 8.609164 
1 1 1   17   10    2 o   57.661   2.9744   33.964   3.4292   33.178   4.8613   34.742   4.8381   56.980   4.2658   58.342   4.1463 -1.362305 5.948867 
1 1 1   17   10    3 o   31.324   5.6760   10.963   3.5763   10.541   5.0676   11.382   5.0478   30.704   8.1248   31.944   7.9283 -1.239763 11.35205 
1 1 1   17   10    4 o   25.787   5.7847   7.1982   3.3479   6.8194   4.7227   7.5809   4.7467   25.234   8.1928   26.339   8.1688 -1.104910 11.56938 
1 1 1   17   10    5 o   29.597   5.8068   9.7918   3.5676   8.8579   5.0665   10.710   5.0246   28.245   8.3762   30.950   8.0445 -2.704962 11.61362 
1 1 1   17   10    6 o   27.481   5.5619   8.2501   3.3434   5.3277   4.7001   11.244   4.7571   23.128   8.1491   31.834   7.5717 -8.706394 11.12380 
1 1 1   17   10    7 o   31.726   5.5454   11.233   3.5192   13.008   5.0116   9.5052   4.9428   34.288   7.5137   29.164   8.1577 5.124247 11.09073 
1 1 1   17   10    8 o   38.706   4.5065   15.944   3.3979   14.159   4.7401   17.831   4.8735   36.081   6.8173   41.330   5.8957 -5.248871 9.013041 
1 1 1   17   10    9 f   36.091   4.9796   14.240   3.4651   14.684   4.9305   13.807   4.8708   36.686   6.9716   35.495   7.1122 1.191547 9.959255 
1 1 1   17   10   10 o   38.758   4.5361   15.971   3.4389   14.759   4.7413   17.317   4.9952   36.883   6.6725   40.633   6.1467 -3.750145 9.072171 
1 1 1   17   10   11 o   21.954   5.7276   4.2733   3.3709   6.0190   4.8731   2.6716   4.6678   24.123   8.3170   19.785   7.8771 4.337952 11.45516 
1 1 1   17   10   12 o   23.939   5.7622   5.7389   3.4213   8.2184   4.8581   3.2993   4.8189   27.210   8.2294   20.669   8.0679 6.541729 11.52445 
1 1 1   17   10   13 o   17.463   5.2749  -0.0292   3.3439   2.3485   4.8508  -2.1821   4.6159   19.666   7.9505   15.261   6.9346 4.404868 10.54978 
1 1 1   17   10   14 o   18.925   5.4749   1.6840   3.3329   3.2616   4.8061   0.2225   4.6258   20.614   8.0550   17.235   7.4172 3.378897 10.94978 
1 1 1   17   10   15 f   26.117   5.6896   7.3806   3.3476   5.2499   4.6959   9.5824   4.7736   22.976   8.1403   29.259   7.9511 -6.283417 11.37915 
1 1 1   17   10   16 o   58.325   2.9559   34.826   3.4368   34.277   5.0447   35.302   4.6948   57.838   4.3611   58.811   3.9914 -0.9734802 5.911886 
1 1 1   17   10   17 o   35.303   4.8212   13.684   3.2986   9.4731   4.6570   17.923   4.6730   29.118   7.8269   41.489   5.6317 -12.37109 9.642446 
1 1 1   17   10   18 o   61.112   2.8772   38.215   3.5102   37.138   5.0730   39.203   4.8621   60.239   4.2108   61.985   3.9220 -1.746159 5.754392 
1 1 1   17   10   19 o   34.545   4.8200   12.988   3.2589   10.968   4.6447   14.946   4.5736   31.361   7.4962   37.729   6.0612 -6.367762 9.640089 
1 1 1   17   10   20 o   22.676   5.8124   5.0034   3.4144   4.2397   5.0052   5.6681   4.6696   21.907   8.3031   23.444   8.1358 -1.536905 11.62471 
1 1 1   17   10   21 o   22.075   5.7183   4.5917   3.3264   3.6367   4.6402   5.6012   4.7709   20.770   7.9587   23.379   8.2130 -2.608929 11.43658 
1 1 1   17   10   22 o   28.743   5.7314   9.2760   3.4352   10.489   5.0697   8.2463   4.6710   30.372   8.1674   27.115   8.0430 3.256611 11.46281 
1 1 1   17   10   23 o   29.250   4.8900   9.2646   3.2910   16.226   4.6506   2.2817   4.6578   39.270   5.9213   19.229   7.7838 20.04105 9.780060 
1 1 1   17   10   24 o   15.541   5.0126  -2.4614   3.4691  -2.7292   4.9964  -2.2121   4.8204   15.524   7.1037   15.557   7.0739 -0.3309631E-01 10.02512 
1 1 1   17   10   25 o   35.235   4.9146   13.450   3.3965   11.439   4.6895   15.669   4.9258   31.998   7.4586   38.473   6.4016 -6.474836 9.829145 
1 1 1   17   10   26 o   75.886   2.4459   58.481   3.7086   59.953   5.3885   57.156   5.1121   76.774   3.5093   74.998   3.4081 1.775871 4.891867 
1 1 1   17   10   27 o   40.616   4.3889   17.749   3.4156   21.327   4.8264   14.159   4.8345   45.301   5.3270   35.930   6.9767 9.371220 8.777832 
1 1 1   17   10   28 o   52.369   3.4674   28.124   3.5983   33.936   5.3334   23.269   4.8750   57.382   4.6473   47.356   5.1472 10.02597 6.934789 
1 1 1   17   10   29 o   40.018   4.5484   17.221   3.5392   15.280   4.9834   19.196   5.0272   37.298   6.9398   42.737   5.8815 -5.439552 9.096876 
1 1 1   17   10   30 f   46.801   3.9798   23.176   3.6693   27.323   5.1579   18.927   5.2210   51.299   5.0273   42.303   6.1711 8.996548 7.959631 
1 1 1   17   10   31 o   53.571   3.5124   29.834   3.7368   25.572   5.2224   34.304   5.3491   49.520   5.2731   57.622   4.6415 -8.102329 7.024876 
1 1 1   17   10   32 o   40.013   4.7164   17.380   3.6777   17.991   5.0675   16.701   5.3459   41.195   6.1507   38.831   7.1517 2.364334 9.432767 
1 1 1   17   10   33 o   53.066   3.6954   29.422   3.9198   30.814   5.6287   28.112   5.4618   54.302   5.1828   51.829   5.2690 2.472214 7.390825 
1 1 1   17   10   34 o   92.663   2.2232   87.465   4.1120   92.787   5.7771   81.999   5.8542   95.584   3.0220   89.742   3.2617 5.841881 4.446445 
1 1 1   17   10   35 o   50.007   4.3902   26.379   4.3293   27.797   6.7720   25.398   5.6300   50.917   6.6500   49.097   5.7335 1.820854 8.780441 
1 1 1   17   10   36 o   75.396   2.8115   58.307   4.2360   56.290   6.0347   60.266   5.9473   74.064   4.0740   76.728   3.8756 -2.664223 5.622935 
1 1 1   17   10   37 o   38.593   5.6108   16.757   4.2640   21.030   6.1238   12.736   5.9407   44.153   6.9347   33.033   8.8224 11.12039 11.22162 
1 1 1   17   10   38 o   57.143   3.9294   34.393   4.4892   34.544   6.4363   34.250   6.2646   57.230   5.6231   57.055   5.4900 0.1749535 7.858712 
1 1 1   17   10   39 o   48.554   4.6695   25.418   4.5227   26.784   6.3124   23.978   6.4831   50.048   6.3064   47.060   6.8882 2.987919 9.338995 
1 1 1   17   10   40 o   33.062   7.2812   13.304   5.3122   13.752   7.8428   12.924   7.2210   33.465   10.525   32.659   10.065 0.8061447 14.56240 
1 1 1   17   10   41 o   22.256   6.7063   1.6833   5.3411   5.1932   7.8462  -1.3475   7.2911   24.875   10.089   19.638   8.8383 5.237267 13.41269 
1 1 1   17   10   42 o   23.075   7.0056   2.4437   5.7465   1.9105   8.9980   2.8109   7.4677   23.489   10.229   22.660   9.5748 0.8284550 14.01115 
1 1 1   17   10   43 o   27.767   7.5911   7.0511   6.2590   13.116   9.2546   1.9387   8.4969   32.494   11.436   23.040   9.9853 9.454294 15.18219 
1 1 1   17   10   44 o   42.436   7.5381   23.436   6.4973   18.506   9.5300   27.718   8.8814   37.191   11.583   47.681   9.6505 -10.48993 15.07624 
1 1 1   17   10   45 o   31.776   9.1874   14.063   9.3889   10.764   14.754   16.309   12.172   30.186   13.121   33.366   12.863 -3.180088 18.37487 
1 1 1   17   10   46 o   72.705   7.4005   67.648   10.037   58.021   15.455   74.671   13.199   65.181   12.305   80.228   8.2260 -15.04645 14.80097 
1 1 1   17   10   47 o   31.472   9.2844   12.796   9.7820   10.110   14.934   14.814   12.946   30.281   13.182   32.663   13.078 -2.382549 18.56886 
1 1 1   17   10   48 o   47.907   9.8559   36.868   10.139   33.612   15.701   39.197   13.279   44.011   14.939   51.803   12.860 -7.792282 19.71177 
1 1 1   17   10   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   10   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   11    0 o   26.528   8.6397   10.648   5.1430   14.758   7.8609   7.5727   6.8005   31.346   12.801   21.709   11.606 0.000000 0.000000 
1 1 1   17   11    1 o   32.466   5.6333   11.836   3.6396   10.670   5.1242   13.023   5.1705   30.771   8.1826   34.162   7.7448 -3.391104 11.26664 
1 1 1   17   11    2 o   52.555   3.5124   28.529   3.6852   26.408   5.1747   30.711   5.2495   50.520   5.1215   54.589   4.8082 -4.069695 7.024843 
1 1 1   17   11    3 o   58.897   3.1269   35.593   3.6828   36.089   5.1941   35.092   5.2226   59.324   4.3778   58.470   4.4661 0.8543625 6.253854 
1 1 1   17   11    4 o   22.654   5.9318   4.5669   3.6408   2.6684   5.0920   6.5527   5.2076   20.310   8.1726   24.998   8.5998 -4.688028 11.86366 
1 1 1   17   11    5 o   20.296   5.7290   2.4789   3.5977   4.6535   5.1116   0.3442   5.0644   22.552   8.4281   18.040   7.7622 4.512163 11.45799 
1 1 1   17   11    6 o   32.978   5.5733   12.266   3.6615   14.752   5.1619   9.7490   5.1946   36.570   7.3161   29.386   8.4095 7.183992 11.14654 
1 1 1   17   11    7 o   79.733   2.4028   64.568   3.8310   66.116   5.4501   63.057   5.3863   80.685   3.3774   78.781   3.4185 1.903587 4.805507 
1 1 1   17   11    8 o   57.957   3.2011   34.584   3.7036   36.943   5.2354   32.221   5.2398   59.994   4.3633   55.920   4.6851 4.074379 6.402243 
1 1 1   17   11    9 o   74.313   2.5467   56.262   3.7824   58.460   5.3373   54.044   5.3611   75.801   3.5206   72.825   3.6809 2.976883 5.093440 
1 1 1   17   11   10 o   49.984   3.6317   25.927   3.6302   25.673   5.1511   26.178   5.1168   49.726   5.1796   50.243   5.0921 -0.5171738 7.263424 
1 1 1   17   11   11 o   54.556   3.3581   30.733   3.6636   30.558   5.1316   30.916   5.2320   54.410   4.7157   54.703   4.7822 -0.2936516 6.716181 
1 1 1   17   11   12 o   41.630   4.3299   18.308   3.5975   17.084   5.1023   19.518   5.0731   40.161   6.3523   43.098   5.8856 -2.936844 8.659759 
1 1 1   17   11   13 o   84.418   2.2777   72.357   3.8454   71.608   5.4240   73.114   5.4526   83.976   3.2295   84.861   3.2126 -0.8852539 4.555320 
1 1 1   17   11   14 o   63.794   2.8944   41.713   3.6927   41.235   5.2267   42.189   5.2177   63.419   4.1208   64.169   4.0656 -0.7502327 5.788823 
1 1 1   17   11   15 o   57.531   3.1599   34.155   3.6257   31.578   5.1590   36.670   5.0966   55.307   4.6640   59.754   4.2647 -4.446465 6.319815 
1 1 1   17   11   16 o   48.774   3.7014   24.755   3.5895   28.252   5.1541   21.461   5.0020   52.226   4.9345   45.322   5.5184 6.903816 7.402800 
1 1 1   17   11   17 o   25.346   5.6548   6.4571   3.5396   11.122   5.0584   1.9810   4.9547   31.336   8.0337   19.356   7.9605 11.98026 11.30968 
1 1 1   17   11   18 o   24.393   5.9326   6.1566   3.5281   7.5931   5.0836   4.8216   4.9005   26.274   8.4970   22.513   8.2816 3.761076 11.86526 
1 1 1   17   11   19 o   47.358   3.7950   23.298   3.5838   25.791   5.1610   20.977   4.9804   49.866   5.1749   44.851   5.5522 5.014740 7.589906 
1 1 1   17   11   20 o   40.986   4.5876   18.051   3.6156   21.851   5.1897   14.467   5.0400   45.740   5.6730   36.232   7.2111 9.508034 9.175111 
1 1 1   17   11   21 o   20.046   5.7152   2.4314   3.5855   0.8824   5.1519   3.8865   4.9932   18.617   7.9135   21.474   8.2480 -2.856926 11.43034 
1 1 1   17   11   22 o   20.851   5.8381   3.2295   3.6056   3.3646   5.2028   3.1047   5.0014   21.107   8.3437   20.594   8.1681 0.5128441 11.67627 
1 1 1   17   11   23 o   52.687   3.5747   28.883   3.7545   26.571   5.3487   31.129   5.2715   50.509   5.2948   54.864   4.8041 -4.354984 7.149414 
1 1 1   17   11   24 o   60.270   3.1686   37.430   3.8191   37.245   5.4326   37.611   5.3699   60.108   4.5190   60.432   4.4429 -0.3241959 6.337244 
1 1 1   17   11   25 o   74.014   2.6668   55.987   3.9457   55.529   5.6560   56.422   5.5071   73.691   3.8376   74.337   3.7041 -0.6463165 5.333642 
1 1 1   17   11   26 o   44.500   4.2500   20.919   3.7824   20.945   5.3768   20.894   5.3218   44.517   6.0391   44.484   5.9817 0.3227997E-01 8.500049 
1 1 1   17   11   27 o   36.331   5.5034   14.906   3.8750   15.796   5.6086   14.093   5.3600   37.406   7.7572   35.256   7.8087 2.150082 11.00682 
1 1 1   17   11   28 o   61.060   3.2378   38.565   3.9516   36.805   5.4965   40.448   5.6852   59.605   4.6108   62.516   4.5470 -2.910515 6.475669 
1 1 1   17   11   29 o   47.872   4.4051   24.475   4.1473   30.161   5.9926   19.248   5.7456   53.507   5.5998   42.238   6.8015 11.26900 8.810129 
1 1 1   17   11   30 f   56.872   3.5747   33.654   4.0621   31.673   5.6402   35.789   5.8551   55.108   5.1174   58.637   4.9926 -3.529804 7.149446 
1 1 1   17   11   31 o   51.686   4.0789   28.173   4.2067   26.525   6.0147   29.751   5.8856   50.097   6.0031   53.276   5.5238 -3.178982 8.157748 
1 1 1   17   11   32 o   32.889   6.1349   12.572   4.2298   8.6363   5.9714   16.534   5.9923   27.664   9.2125   38.115   8.1040 -10.45105 12.26970 
1 1 1   17   11   33 o   52.901   4.0755   29.596   4.2991   27.037   6.0677   32.175   6.0921   50.479   6.0102   55.323   5.5060 -4.844505 8.150989 
1 1 1   17   11   34 o   39.497   5.8682   17.985   4.4876   16.947   6.4486   18.961   6.2491   38.143   8.6506   40.852   7.9316 -2.709011 11.73637 
1 1 1   17   11   35 o   26.034   6.5613   7.1791   4.3901   4.8804   6.1393   9.5846   6.2802   23.339   9.1071   28.729   9.4478 -5.389690 13.12253 
1 1 1   17   11   36 o   21.723   6.3814   2.7312   4.5803   3.9542   6.6794   1.6457   6.2929   22.908   9.3019   20.539   8.7386 2.369173 12.76273 
1 1 1   17   11   37 o   42.507   6.3532   21.228   5.2230   21.924   7.6856   20.631   7.1197   43.010   9.2022   42.004   8.7620 1.006496 12.70639 
1 1 1   17   11   38 o   34.082   7.3315   14.890   5.8010   8.6028   9.3082   18.882   7.4176   28.511   11.195   39.653   9.4699 -11.14222 14.66309 
1 1 1   17   11   39 o   32.540   7.4752   12.777   5.6096   15.963   8.3570   10.163   7.5680   35.661   10.795   29.419   10.343 6.242199 14.95033 
1 1 1   17   11   40 o   60.929   5.5829   41.658   6.7869   45.741   9.9148   38.058   9.3100   63.839   7.7655   58.018   8.0233 5.821114 11.16588 
1 1 1   17   11   41 o   32.242   9.6153   14.298   10.569   14.587   15.968   14.073   14.100   32.443   13.865   32.041   13.325 0.4017258 19.23058 
1 1 1   17   11   42 o   50.952   9.7995   40.698   10.465   34.679   15.982   45.216   13.846   45.124   15.071   56.780   12.529 -11.65595 19.59908 
1 1 1   17   11   43 o   26.119   8.5114   0.2804   10.439  -4.1159   15.802   3.6855   13.906   25.226   11.893   27.011   12.179 -1.785154 17.02280 
1 1 1   17   11   44 f   41.770   10.089   29.407   10.844   20.006   16.602   36.401   14.320   35.161   14.531   48.379   14.001 -13.21765 20.17880 
1 1 1   17   11   45 o   26.275   8.5895   1.4008   10.904  -7.0800   17.176   7.1267   14.113   24.590   11.839   27.959   12.448 -3.369068 17.17907 
1 1 1   17   11   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   12    0 o   83.738   3.4301   71.855   5.6830   80.347   8.2069   64.032   7.8771   88.613   4.6579   78.862   5.0364 0.000000 0.000000 
1 1 1   17   12    1 o   38.111   5.2830   16.166   3.8937   14.138   5.9012   17.730   5.1817   35.241   8.4658   40.980   6.3221 -5.739265 10.56596 
1 1 1   17   12    2 o   48.567   3.8875   24.616   3.7700   25.643   5.2688   23.539   5.3968   49.675   5.3033   47.460   5.6856 2.214802 7.775043 
1 1 1   17   12    3 o   45.185   4.0772   21.399   3.6762   19.994   5.2326   22.768   5.1660   43.637   5.9955   46.733   5.5271 -3.096123 8.154476 
1 1 1   17   12    4 o   65.165   2.9388   43.472   3.8238   40.247   5.3513   46.837   5.4661   62.653   4.2706   67.677   4.0384 -5.023701 5.877592 
1 1 1   17   12    5 o   52.921   3.5483   29.048   3.7348   32.680   5.3094   25.491   5.2546   56.307   4.7147   49.534   5.3040 6.772980 7.096570 
1 1 1   17   12    6 o   42.557   4.3873   19.096   3.7265   20.407   5.2641   17.780   5.2759   44.103   5.9680   41.011   6.4323 3.091671 8.774529 
1 1 1   17   12    7 o   65.845   2.9357   44.405   3.8645   43.362   5.4946   45.425   5.4363   65.054   4.2231   66.637   4.0790 -1.583832 5.871377 
1 1 1   17   12    8 o   37.433   5.0287   15.259   3.6831   13.929   5.2431   16.555   5.1751   35.333   7.6361   39.533   6.5452 -4.200008 10.05734 
1 1 1   17   12    9 o   60.251   3.1803   37.331   3.8315   36.662   5.4362   37.991   5.4010   59.694   4.5534   60.808   4.4411 -1.114079 6.360573 
1 1 1   17   12   10 o   25.936   6.0714   7.3166   3.6677   7.1106   5.2103   7.5189   5.1640   25.668   8.6054   26.204   8.5671 -0.5361214 12.14283 
1 1 1   17   12   11 o   22.628   5.9914   4.5966   3.6996   6.0915   5.3020   3.1782   5.1648   24.381   8.6486   20.876   8.2939 3.505665 11.98281 
1 1 1   17   12   12 o   20.739   5.8599   3.0240   3.6752   3.3828   5.2250   2.6727   5.1706   21.145   8.3605   20.333   8.2132 0.8119221 11.71989 
1 1 1   17   12   13 o   39.032   5.2709   16.785   3.9475   16.397   6.1991   17.050   5.1197   37.956   8.3900   40.108   6.3824 -2.151871 10.54174 
1 1 1   17   12   14 o   41.987   4.9885   19.571   3.9757   16.879   6.0742   21.588   5.2585   38.635   8.1185   45.338   5.7992 -6.703339 9.977018 
1 1 1   17   12   15 o   42.560   4.4421   19.182   3.7798   19.662   5.4355   18.732   5.2597   43.065   6.3109   42.056   6.2531 1.008339 8.884208 
1 1 1   17   12   16 o   39.217   4.8552   16.654   3.7290   17.575   5.3999   15.814   5.1559   40.576   6.6540   37.857   7.0722 2.718937 9.710398 
1 1 1   17   12   17 o   27.698   5.7403   8.1237   3.7322   13.630   5.4087   3.1191   5.1565   34.672   7.9630   20.723   8.2702 13.94909 11.48068 
1 1 1   17   12   18 o   45.917   4.1295   22.189   3.7754   24.993   5.4323   19.569   5.2509   48.829   5.5625   43.005   6.1049 5.823868 8.258993 
1 1 1   17   12   19 o   38.183   5.0799   16.282   3.7519   13.040   5.4386   19.227   5.1826   33.758   8.1385   42.607   6.0818 -8.849293 10.15988 
1 1 1   17   12   20 o   58.195   3.2814   35.069   3.8187   35.110   5.4490   35.029   5.3531   58.211   4.6804   58.178   4.6006 0.3302383E-01 6.562865 
1 1 1   17   12   21 o   31.096   5.8964   11.195   3.8039   8.6954   5.3729   13.706   5.3863   27.561   8.7177   34.631   7.9417 -7.069443 11.79273 
1 1 1   17   12   22 o   23.853   5.8308   5.1506   3.7965   10.138   5.3662   0.1526   5.3720   29.562   8.5758   18.143   7.9025 11.41920 11.66162 
1 1 1   17   12   23 o   33.751   5.8165   13.114   3.8948   13.265   5.5854   12.971   5.4339   33.911   8.2928   33.590   8.1582 0.3214722 11.63299 
1 1 1   17   12   24 f   47.170   4.2560   23.537   4.0140   23.944   5.7586   23.152   5.5982   47.551   6.0552   46.789   5.9824 0.7622452 8.511974 
1 1 1   17   12   25 o   24.665   6.3914   6.1496   4.1546   5.1626   6.0441   7.0337   5.7204   23.708   9.0836   25.622   8.9939 -1.913980 12.78286 
1 1 1   17   12   26 o   25.271   6.4329   6.5502   4.2101   8.4335   6.0274   4.7559   5.8831   27.426   9.2556   23.116   8.9366 4.310661 12.86582 
1 1 1   17   12   27 o   54.812   4.0720   31.916   4.4304   28.944   6.4405   34.585   6.1041   52.159   6.1740   57.466   5.3111 -5.307327 8.144031 
1 1 1   17   12   28 o   20.116   6.0759   1.3234   4.3375   0.6096   6.2300   1.9948   6.0426   19.675   8.5389   20.557   8.6459 -0.8827114 12.15175 
1 1 1   17   12   29 f   22.038   6.0131   2.2021   4.3693  -4.8927   6.2783   8.8653   6.0843   16.264   7.6259   27.812   9.2992 -11.54790 12.02626 
1 1 1   17   12   30 o   24.365   6.4182   5.2729   4.5076   0.6414   6.5040   9.5536   6.2529   20.043   8.7121   28.687   9.4272 -8.643843 12.83640 
1 1 1   17   12   31 o   49.588   5.4742   25.781   5.1412   36.941   8.4960   19.334   6.4578   58.081   7.3140   41.095   8.1469 16.98571 10.94834 
1 1 1   17   12   32 f   51.717   4.6534   28.935   4.7987   27.162   6.8851   30.611   6.6919   49.992   6.8862   53.443   6.2608 -3.450775 9.306789 
1 1 1   17   12   33 o   83.227   3.0393   71.489   5.0490   78.009   7.2916   65.483   6.9982   86.932   4.1939   79.522   4.4002 7.409691 6.078669 
1 1 1   17   12   34 o   28.329   7.3245   7.7308   5.7255   14.710   8.6282   2.2393   7.6534   34.222   11.070   22.436   9.5942 11.78564 14.64906 
1 1 1   17   12   35 o   67.505   4.4161   49.106   5.9345   47.619   8.7259   50.387   8.0949   66.290   6.5816   68.720   5.8897 -2.429680 8.832120 
1 1 1   17   12   36 o   31.967   8.6658   12.214   7.9401   20.612   12.271   6.1664   10.414   37.370   13.167   26.564   11.270 10.80582 17.33168 
1 1 1   17   12   37 o   24.585   8.2320  -4.3880   10.752   0.4340   15.621  -8.7282   14.821   26.235   12.222   22.935   11.031 3.299913 16.46391 
1 1 1   17   12   38 o   26.253   8.6232  -0.6851   10.813   6.2766   16.129  -6.3693   14.574   28.882   13.064   23.624   11.259 5.258362 17.24642 
1 1 1   17   12   39 o   25.463   8.4513  -4.1029   11.009   4.4449   16.142 -11.5376   15.054   28.334   12.900   22.592   10.922 5.741968 16.90264 
1 1 1   17   12   40 o   29.002   9.1795   7.1909   10.998   12.372   16.115   2.6739   15.048   31.209   13.639   26.796   12.289 4.412657 18.35908 
1 1 1   17   12   41 o   29.208   9.2164   5.3038   11.474   20.973   16.916  -8.0476   15.615   34.982   14.575   23.435   11.284 11.54733 18.43270 
1 1 1   17   12   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   13    0 f   16.779   7.5721   2.2317   5.4534   0.1164   8.8898   3.5080   6.9054   16.356   10.832   17.202   10.584 0.000000 0.000000 
1 1 1   17   13    1 o   31.994   6.1136   11.883   4.1167   15.277   5.8231   8.4919   5.8206   36.556   8.1718   27.432   9.0955 9.124319 12.22726 
1 1 1   17   13    2 o   23.177   6.1669   5.0913   3.9043   4.2812   5.6129   5.8507   5.4345   22.355   8.7111   24.000   8.7316 -1.645344 12.33384 
1 1 1   17   13    3 o   55.230   3.7561   31.945   4.1435   33.419   5.8226   30.433   5.8977   56.598   5.1438   53.862   5.4748 2.736004 7.512102 
1 1 1   17   13    4 o   52.414   3.8986   28.858   4.0710   32.070   5.8183   25.777   5.6982   55.388   5.2523   49.439   5.7629 5.949150 7.797265 
1 1 1   17   13    5 f   47.175   4.2206   23.581   3.9786   24.615   5.6179   22.541   5.6353   48.278   5.8182   46.072   6.1157 2.206024 8.441183 
1 1 1   17   13    6 o   56.255   3.7241   33.180   4.1740   29.956   5.8998   36.411   5.9060   53.388   5.5254   59.122   4.9947 -5.734188 7.448287 
1 1 1   17   13    7 o   53.453   3.6886   29.912   3.9389   28.824   5.6269   30.958   5.5156   52.431   5.3660   54.476   5.0624 -2.044876 7.377145 
1 1 1   17   13    8 o   61.056   3.4428   38.746   4.2023   40.194   6.0445   37.392   5.8463   62.163   4.8618   59.950   4.8760 2.212814 6.885692 
1 1 1   17   13    9 o   55.210   3.6469   31.865   4.0265   31.250   5.6702   32.490   5.7187   54.659   5.1869   55.761   5.1279 -1.102104 7.293793 
1 1 1   17   13   10 o   61.617   3.3638   39.246   4.1353   42.536   6.1038   36.455   5.6223   63.987   4.7696   59.248   4.7447 4.738262 6.727648 
1 1 1   17   13   11 o   19.307   5.8307   0.9663   3.9989  -0.2708   5.5557   2.2963   5.7605   18.096   7.9577   20.518   8.5243 -2.421656 11.66142 
1 1 1   17   13   12 o   25.505   6.3507   7.0161   4.0326   6.8108   5.8612   7.2006   5.5570   25.340   9.0827   25.670   8.8785 -0.3302784 12.70131 
1 1 1   17   13   13 o   29.844   6.1851   10.322   3.9354   9.6802   5.5777   10.959   5.5534   28.959   8.8297   30.729   8.6636 -1.770395 12.37018 
1 1 1   17   13   14 o   42.644   5.0034   20.047   4.0726   25.327   5.8363   15.036   5.6858   48.946   5.9619   36.342   8.0368 12.60450 10.00672 
1 1 1   17   13   15 o   27.636   6.6300   8.4705   4.4134   6.7471   6.2109   10.228   6.2726   25.554   9.3308   29.718   9.4214 -4.163984 13.26001 
1 1 1   17   13   16 o   80.762   2.5488   66.479   4.1112   68.074   6.0022   65.069   5.6426   81.641   3.6760   79.883   3.5318 1.758125 5.097688 
1 1 1   17   13   17 o   37.157   5.4955   15.600   3.9506   14.859   5.6644   16.301   5.5126   36.128   8.0483   38.186   7.4850 -2.057995 10.99090 
1 1 1   17   13   18 o   35.786   5.6046   14.571   3.9048   14.620   5.5686   14.524   5.4768   35.822   7.9798   35.751   7.8722 0.7062912E-01 11.20927 
1 1 1   17   13   19 o   24.497   6.2109   6.1481   3.8908   7.8211   5.7198   4.7075   5.3080   26.489   9.0164   22.504   8.5444 3.984653 12.42184 
1 1 1   17   13   20 o   19.173   5.7891   1.0067   3.9427   2.1238   5.5951  -0.0951   5.5568   20.134   8.3851   18.212   7.9839 1.921770 11.57813 
1 1 1   17   13   21 o   36.850   5.7726   15.588   4.1448   16.761   5.9950   14.514   5.7369   38.244   8.0870   35.456   8.2398 2.788597 11.54526 
1 1 1   17   13   22 o   37.290   5.5848   15.865   4.0374   15.881   5.7508   15.848   5.6697   37.280   7.9482   37.300   7.8476 -0.1952744E-01 11.16958 
1 1 1   17   13   23 o   36.232   5.7704   15.037   4.1207   19.324   6.0173   11.252   5.6546   41.473   7.5323   30.991   8.7438 10.48198 11.54078 
1 1 1   17   13   24 o   23.643   6.2806   5.3103   4.0994   7.3217   5.8676   3.3923   5.7296   25.835   9.1049   21.450   8.6536 4.384939 12.56122 
1 1 1   17   13   25 o   25.436   6.4624   6.8832   4.2106   8.4236   6.1182   5.4972   5.8036   27.200   9.3248   23.671   8.9499 3.529596 12.92488 
1 1 1   17   13   26 o   20.199   5.8968   0.3667   4.2555   6.4550   6.1898  -5.0902   5.8601   24.944   9.2839   15.453   7.2733 9.490239 11.79369 
1 1 1   17   13   27 f   18.858   5.8434  -0.2764   4.3082  -2.7427   6.2621   1.9401   5.9364   17.403   7.9589   20.314   8.5578 -2.911247 11.68674 
1 1 1   17   13   28 o   29.569   6.6951   10.320   4.4642   10.789   6.5338   9.9085   6.1138   30.105   9.6228   29.033   9.3112 1.072241 13.39019 
1 1 1   17   13   29 o   21.492   6.3267   2.7531   4.5216   3.8400   6.4872   1.7261   6.3057   22.485   9.1546   20.498   8.7351 1.987196 12.65346 
1 1 1   17   13   30 o   34.350   7.5113   15.181   5.6821   16.669   8.2556   13.842   7.8326   35.843   10.705   32.858   10.539 2.985031 15.02254 
1 1 1   17   13   31 o   30.265   8.2915   11.819   7.1380   13.905   10.629   10.106   9.6337   31.810   12.087   28.721   11.354 3.088657 16.58308 
1 1 1   17   13   32 f   40.847   8.4260   23.524   7.3087   24.629   10.468   22.473   10.209   41.806   11.930   39.888   11.903 1.917969 16.85195 
1 1 1   17   13   33 o   33.958   8.5957   15.705   7.6021   21.125   10.960   10.679   10.554   38.335   12.481   29.581   11.823 8.753506 17.19145 
1 1 1   17   13   34 o   34.571   9.5415   17.694   9.5308   18.157   13.566   17.243   13.393   34.870   13.552   34.273   13.435 0.5968933 19.08297 
1 1 1   17   13   35 o   32.269   9.2116   13.979   9.5783   21.707   13.606   6.3860   13.486   36.884   13.757   27.654   12.254 9.230019 18.42313 
1 1 1   17   13   36 o   37.998   9.5466   23.144   9.6519   14.681   13.820   31.203   13.486   31.830   13.212   44.166   13.784 -12.33559 19.09312 
1 1 1   17   13   37 o   19.754   9.7841   0.0000   0.0000  ?   ?  -20.4393   14.454  ?   ?    19.754   9.7841      ?      ? 
1 1 1   17   13   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   14    0 o   22.896   8.6908   8.8246   5.5826   6.2884   8.7655   10.555   7.2411   20.547   12.283   25.245   12.298 0.000000 0.000000 
1 1 1   17   14    1 o   21.950   5.9561   3.8154   3.8055   1.1129   5.2297   6.8569   5.5479   18.732   7.9679   25.169   8.8551 -6.436911 11.91218 
1 1 1   17   14    2 o   38.597   5.2667   16.639   3.9728   14.960   5.6933   18.232   5.5465   36.092   8.0886   41.102   6.7472 -5.009602 10.53334 
1 1 1   17   14    3 o   16.980   5.3811  -2.6740   3.9039  -6.3679   5.2769   1.7921   5.8024   13.875   6.6512   20.085   8.4609 -6.210416 10.76226 
1 1 1   17   14    4 o   18.576   5.6371   0.1161   3.8767   3.0538   5.6101  -2.5686   5.3631   21.008   8.5267   16.144   7.3758 4.864693 11.27419 
1 1 1   17   14    5 o   39.384   5.2297   17.354   3.9638   16.541   5.4471   18.270   5.7787   38.409   7.3532   40.358   7.4384 -1.948917 10.45940 
1 1 1   17   14    6 o   45.129   4.4196   21.995   3.9313   25.169   5.4470   18.544   5.6797   48.861   5.5740   41.396   6.8602 7.464863 8.839175 
1 1 1   17   14    7 o   95.447   2.2194   92.661   4.2295   99.906   6.0403   85.691   5.9243   99.154   3.0459   91.739   3.2289 7.414803 4.438819 
1 1 1   17   14    8 o   47.950   4.0341   24.079   3.8509   21.933   5.1570   26.783   5.7896   45.578   5.6573   50.322   5.7525 -4.743324 8.068257 
1 1 1   17   14    9 o   46.388   4.1638   22.827   3.8536   24.772   5.4877   20.934   5.4128   48.437   5.6648   44.339   6.1039 4.097931 8.327527 
1 1 1   17   14   10 o   33.306   5.6391   12.691   3.7223   10.841   5.1340   14.741   5.4047   30.613   8.2131   36.000   7.7293 -5.386440 11.27815 
1 1 1   17   14   11 o   29.818   6.1381   10.360   3.9285   8.4586   5.5740   12.236   5.5377   27.223   8.9007   32.414   8.4547 -5.191820 12.27621 
1 1 1   17   14   12 o   20.677   5.8535   3.0937   3.7106   1.8750   5.3038   4.2622   5.1933   19.518   8.1485   21.835   8.4057 -2.316692 11.70699 
1 1 1   17   14   13 o   36.193   5.3374   14.765   3.8760   22.305   5.6598   8.1057   5.3191   45.697   6.1928   26.688   8.6949 19.00885 10.67477 
1 1 1   17   14   14 o   50.388   3.9838   26.860   4.0089   25.272   5.6669   28.451   5.6720   48.812   5.8049   51.964   5.4577 -3.151920 7.967578 
1 1 1   17   14   15 o   77.563   2.6509   61.577   4.1048   66.985   5.9404   56.634   5.6786   80.855   3.6735   74.272   3.8229 6.583069 5.301756 
1 1 1   17   14   16 o   57.023   3.6693   33.912   4.0514   46.230   6.0250   23.746   5.4738   66.753   4.5129   47.294   5.7870 19.45916 7.338667 
1 1 1   17   14   17 o   60.502   3.3591   38.121   4.0619   39.960   5.7805   36.327   5.7088   61.987   4.6627   59.016   4.8367 2.971073 6.718170 
1 1 1   17   14   18 o   52.203   4.0161   28.538   4.1338   35.812   6.1666   22.601   5.5709   58.377   5.2817   46.029   6.0515 12.34806 8.032211 
1 1 1   17   14   19 o   24.484   6.2023   6.2538   3.9547   3.9132   5.7383   8.3712   5.4578   21.946   8.7350   27.022   8.8075 -5.076017 12.40450 
1 1 1   17   14   20 o   39.939   5.3886   17.675   4.1958   22.181   6.2768   14.036   5.6414   45.125   6.9548   34.752   8.2327 10.37357 10.77715 
1 1 1   17   14   21 o   16.850   5.5698  -4.9471   4.7210  -7.6153   6.6881  -2.2973   6.6650   15.539   7.4583   18.162   8.2742 -2.623398 11.13953 
1 1 1   17   14   22 o   21.562   6.4528   2.6327   4.8049   2.7240   6.9600   2.5496   6.6416   21.789   9.2268   21.336   9.0232 0.4524612 12.90551 
1 1 1   17   14   23 o   28.790   7.6244   10.144   5.8578   11.227   9.0805   9.3711   7.6663   29.737   11.209   27.843   10.338 1.893229 15.24872 
1 1 1   17   14   24 o   22.981   7.0192   3.1250   5.8968   4.5000   8.5725   1.8901   8.1243   24.018   10.208   21.944   9.6366 2.073565 14.03841 
1 1 1   17   14   25 o   26.831   7.5538   7.8879   6.1147   10.268   8.9516   5.8060   8.3725   28.738   11.042   24.924   10.311 3.813124 15.10753 
1 1 1   17   14   26 o   33.277   7.9072   14.827   6.2212   15.237   8.7733   14.412   8.8231   33.706   11.167   32.847   11.198 0.8582344 15.81447 
1 1 1   17   14   27 o   21.463   6.8694  -0.5203   6.3079  -0.7871   8.6796  -0.2216   9.1829   21.071   9.5543   21.854   9.8728 -0.7838535 13.73887 
1 1 1   17   14   28 o   23.975   7.2825   3.7462   6.3307   6.0365   9.0473   1.5491   8.8615   25.497   10.643   22.452   9.9428 3.045475 14.56508 
1 1 1   17   14   29 f   26.706   7.6690   7.8435   6.4238   6.0767   8.9541   9.7172   9.2211   25.273   10.572   28.139   11.113 -2.866827 15.33796 
1 1 1   17   14   30 o   57.414   6.6577   40.905   7.4023   42.655   10.066   38.843   10.924   60.020   8.3853   54.808   10.343 5.212002 13.31534 
1 1 1   17   14   31 o   26.360   11.444   0.0000   0.0000  ?   ?    6.1965   11.197  ?   ?    26.360   11.444      ?      ? 
1 1 1   17   14   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   15    0 o   13.954   6.7594  -2.8079   5.6695 -18.0704   12.659   1.0219   6.3410   13.323   9.6613   14.586   9.4560 0.000000 0.000000 
1 1 1   17   15    1 o   20.601   5.7301   2.1558   3.8147  -2.4373   5.3177   7.0251   5.4753   16.056   7.3393   25.145   8.8018 -9.089647 11.46020 
1 1 1   17   15    2 o   33.928   5.5914   13.283   3.9462   8.1142   5.5347   18.627   5.6280   26.542   8.8693   41.315   6.8111 -14.77344 11.18282 
1 1 1   17   15    3 o   30.017   5.9941   10.727   3.9522   14.323   5.4497   6.7380   5.7403   35.144   7.9399   24.890   8.9819 10.25373 11.98819 
1 1 1   17   15    4 o   35.712   5.5160   14.738   3.8307   14.876   5.4529   14.603   5.3827   35.870   7.8179   35.553   7.7836 0.3178291 11.03195 
1 1 1   17   15    5 o   45.976   4.5210   22.883   4.1267   26.523   5.9615   19.535   5.7182   49.696   5.9979   42.255   6.7662 7.440754 9.041961 
1 1 1   17   15    6 o   23.351   6.0334   5.3270   3.8964   1.7678   5.5889   8.6928   5.4349   19.542   8.2714   27.161   8.7859 -7.619783 12.06682 
1 1 1   17   15    7 o   33.747   6.1486   13.731   4.2714   10.105   5.9810   17.506   6.1022   28.884   9.2042   38.610   8.1550 -9.725740 12.29717 
1 1 1   17   15    8 o   28.059   6.6708   9.3569   4.5049   12.063   6.5086   6.8689   6.2414   31.124   9.5479   24.993   9.3185 6.130987 13.34154 
1 1 1   17   15    9 o   35.133   6.4066   15.182   4.5668   17.746   6.5569   12.766   6.3643   38.275   8.7521   31.992   9.3584 6.282688 12.81325 
1 1 1   17   15   10 o   41.787   5.4893   20.216   4.4870   21.703   6.3814   18.763   6.3103   43.869   7.2732   39.706   8.2237 4.163429 10.97859 
1 1 1   17   15   11 o   54.311   4.3233   32.201   4.6912   31.741   6.4741   32.710   6.8072   53.991   5.9956   54.631   6.2302 -0.6403770 8.646514 
1 1 1   17   15   12 o   30.052   6.8058   11.448   4.6756   13.178   6.5782   9.6808   6.6469   32.188   9.5442   27.917   9.7049 4.270964 13.61161 
1 1 1   17   15   13 f   18.134   5.8287  -1.6113   4.6446  -2.7834   6.5510  -0.4265   6.5860   17.405   8.0332   18.862   8.4477 -1.457767 11.65743 
1 1 1   17   15   14 o   17.346   5.7065  -4.9492   4.9166   0.2230   7.1812  -9.5129   6.7456   20.010   8.8950   14.683   7.1510 5.327418 11.41305 
1 1 1   17   15   15 o   33.475   6.8938   14.280   4.9604   11.888   7.1229   16.533   6.9121   30.579   10.062   36.372   9.4267 -5.792578 13.78769 
1 1 1   17   15   16 o   52.571   4.8200   30.728   5.0376   28.494   7.3160   32.743   6.9467   50.407   7.2570   54.736   6.3456 -4.329422 9.640043 
1 1 1   17   15   17 o   49.168   5.4164   27.914   5.1228   24.164   7.4417   31.291   7.0626   45.039   8.5702   53.297   6.6257 -8.258076 10.83275 
1 1 1   17   15   18 o   25.748   6.6850   6.4910   4.9778   0.4809   6.9853   12.692   7.0954   20.005   8.8474   31.491   10.024 -11.48628 13.37006 
1 1 1   17   15   19 o   37.057   6.8469   17.536   5.1631   15.487   7.3728   19.508   7.2327   34.542   10.062   39.571   9.2882 -5.028271 13.69388 
1 1 1   17   15   20 o   25.370   6.9591   7.2310   5.0532   7.1120   7.0674   7.3554   7.2279   25.224   9.7859   25.516   9.8970 -0.2921429 13.91819 
1 1 1   17   15   21 o   32.113   7.0564   13.483   5.2219   17.589   7.3267   9.2445   7.4445   36.881   9.7738   27.345   10.181 9.536188 14.11287 
1 1 1   17   15   22 o   34.920   7.8461   16.910   6.1528   17.130   8.5614   16.676   8.8484   35.255   10.978   34.585   11.213 0.6704102 15.69219 
1 1 1   17   15   23 o   24.010   7.2766   4.1599   6.3356   6.8665   8.8550   1.3212   9.0686   25.745   10.624   22.276   9.9462 3.469198 14.55322 
1 1 1   17   15   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   17   16    0 o   21.517   9.3364  -0.5814   7.3218   20.139   13.840  -8.6348   8.6281   30.976   16.558   12.058   8.6310 0.000000 0.000000 
1 1 1   17   16    1 o   31.310   7.1487   12.888   5.0920   12.505   7.1490   13.281   7.2547   30.885   10.080   31.735   10.139 -0.8498230 14.29737 
1 1 1   17   16    2 o   23.759   6.8251   5.3274   5.0760   7.2961   7.5175   3.6776   6.8818   25.492   10.045   22.025   9.2432 3.467789 13.65025 
1 1 1   17   16    3 o   26.883   7.0566   8.7202   5.1234   10.921   7.2779   6.5577   7.2137   29.061   10.150   24.704   9.8061 4.356239 14.11322 
1 1 1   17   16    4 f   33.433   7.0924   14.590   5.1906   17.801   7.5375   11.693   7.1583   36.915   9.9733   29.952   10.087 6.962505 14.18473 
1 1 1   17   16    5 o   24.748   7.3330   5.0194   6.2791   9.5157   8.9818   0.7213   8.7816   27.822   10.974   21.673   9.7295 6.148949 14.66600 
1 1 1   17   16    6 o   24.254   7.2889   4.5961   6.2779   7.4604   8.8550   1.7016   8.9017   26.164   10.681   22.343   9.9210 3.821104 14.57786 
1 1 1   17   16    7 o   23.928   7.2742   4.0926   6.3431   6.2299   8.8817   1.8678   9.0619   25.278   10.548   22.577   10.019 2.701401 14.54832 
1 1 1   17   16    8 f   20.740   6.6354  -4.0000   6.3931 -13.9265   8.9818   6.1939   9.1019   16.106   7.9330   25.374   10.639 -9.268454 13.27074 
1 1 1   17   16    9 o   22.179   7.0112   1.1676   6.3830   0.4532   9.1286   1.8511   8.9284   21.867   9.8629   22.490   9.9675 -0.6232471 14.02241 
1 1 1   17   16   10 o   34.363   11.411   0.0000   0.0000  ?   ?    16.536   9.1620  ?   ?    34.363   11.411      ?      ? 
1 1 1   17   16   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    0    0 o   29.649   9.2494   11.997   6.3350   6.0904   8.4947   19.398   9.5090   21.434   12.411   37.864   13.718 0.000000 0.000000 
1 1 1   18    0    1 o   55.104   3.8866   31.558   4.1775   31.663   5.6078   31.428   6.2619   55.337   5.1502   54.871   5.8223 0.000000 0.000000 
1 1 1   18    0    2 o   51.628   4.1837   27.944   4.2009   27.656   5.6531   28.300   6.2777   51.445   5.6112   51.812   6.2071 0.000000 0.000000 
1 1 1   18    0    3 o  108.202   2.4572  117.913   5.2916  118.229   7.2335  117.551   7.7614  108.386   3.3439  108.019   3.6014 0.000000 0.000000 
1 1 1   18    0    4 o   48.376   4.4483   24.815   4.1008   26.101   5.4540   23.144   6.2198   49.939   5.5814   46.813   6.9281 0.000000 0.000000 
1 1 1   18    0    5 o   80.098   2.8584   65.678   4.5020   73.160   6.1918   57.286   6.5575   85.120   3.6516   75.076   4.3987 0.000000 0.000000 
1 1 1   18    0    6 o   84.936   2.7982   73.440   4.6984   79.102   6.4609   67.085   6.8449   88.524   3.6628   81.348   4.2314 0.000000 0.000000 
1 1 1   18    0    7 o   72.351   3.1008   53.599   4.3982   55.927   5.8692   50.618   6.6421   74.282   3.9746   70.419   4.7604 0.000000 0.000000 
1 1 1   18    0    8 o   90.127   2.5981   82.186   4.6451   84.423   6.3309   79.577   6.8365   91.510   3.4700   88.743   3.8676 0.000000 0.000000 
1 1 1   18    0    9 o   44.635   5.0661   20.799   4.1619   17.076   5.4549   25.985   6.4383   38.863   7.9294   50.408   6.3077 0.000000 0.000000 
1 1 1   18    0   10 o   44.879   5.4065   21.561   4.4327   18.639   5.8912   25.374   6.7297   40.653   8.1615   49.106   7.0929 0.000000 0.000000 
1 1 1   18    0   11 o   21.792   6.4615   4.2764   3.9495  -3.0304   5.2638   13.689   5.9744   11.048   7.6138   32.537   10.442 0.000000 0.000000 
1 1 1   18    0   12 o   73.593   3.1573   55.146   4.5864   55.458   6.1859   54.764   6.8347   73.896   4.2142   73.289   4.7026 0.000000 0.000000 
1 1 1   18    0   13 o   58.593   3.8529   36.068   4.3651   39.902   5.9118   31.472   6.4725   62.383   4.7942   54.802   6.0328 0.000000 0.000000 
1 1 1   18    0   14 o   13.413   6.2070  -0.2405   4.0271   1.0118   5.3855  -1.8288   6.0652   14.051   8.9537   12.775   8.5986 0.000000 0.000000 
1 1 1   18    0   15 o   30.262   7.1193   12.803   4.3256   17.548   5.8659   7.1480   6.4043   38.971   8.6177   21.552   11.335 0.000000 0.000000 
1 1 1   18    0   16 o   74.753   3.1744   57.287   4.6687   60.686   6.3325   53.240   6.9102   77.331   4.1191   72.176   4.8311 0.000000 0.000000 
1 1 1   18    0   17 o   36.947   6.4643   17.831   4.1564   24.181   5.6227   10.180   6.1718   47.741   6.0457   26.152   11.428 0.000000 0.000000 
1 1 1   18    0   18 f   69.373   3.5568   50.449   4.7618   57.431   6.4208   41.917   7.0984   75.142   4.3019   63.604   5.6653 0.000000 0.000000 
1 1 1   18    0   19 f   34.141   7.1141   15.702   4.4250   19.535   5.8446   10.553   6.7733   41.968   7.6936   26.315   11.969 0.000000 0.000000 
1 1 1   18    0   20 o   49.033   4.4500   24.584   4.3556   22.989   5.7890   26.665   6.6124   47.178   6.1407   50.889   6.4423 0.000000 0.000000 
1 1 1   18    0   21 o   22.034   7.3592   5.2690   4.4428  -0.6458   5.8276   13.477   6.8652   13.211   8.7571   30.857   11.830 0.000000 0.000000 
1 1 1   18    0   22 f   18.744   7.5937   4.4263   4.4492   2.3273   5.7773   7.4858   6.9748   15.565   9.6290   21.923   11.745 0.000000 0.000000 
1 1 1   18    0   23 o   22.610   7.2351   7.4481   4.3626   12.133   5.7371   1.0256   6.7177   29.876   10.580   15.344   9.8722 0.000000 0.000000 
1 1 1   18    0   24 o   93.097   2.7970   88.707   5.1043   93.878   6.7750   81.919   7.7625   96.407   3.5240   89.786   4.3445 0.000000 0.000000 
1 1 1   18    0   25 o   80.006   3.0481   64.782   4.7774   62.971   6.2121   67.403   7.4741   78.744   3.9658   81.269   4.6298 0.000000 0.000000 
1 1 1   18    0   26 o   84.834   3.1026   73.953   5.1361   77.282   6.7488   69.370   7.9176   87.307   3.8815   82.362   4.8414 0.000000 0.000000 
1 1 1   18    0   27 o   34.133   6.4653   16.839   4.7204   24.842   6.1026   4.9191   7.4478   49.102   6.1344   19.164   11.383 0.000000 0.000000 
1 1 1   18    0   28 o   91.314   2.8703   84.811   5.1624   85.872   6.8429   83.409   7.8647   92.088   3.7286   90.540   4.3649 0.000000 0.000000 
1 1 1   18    0   29 o   76.990   3.4840   60.690   5.2531   60.089   6.8967   61.522   8.1074   76.681   4.5299   77.299   5.2946 0.000000 0.000000 
1 1 1   18    0   30 o  130.477   2.3587  171.287   6.1114  168.185   8.1848  175.196   9.1875  129.194   3.1719  131.759   3.4919 0.000000 0.000000 
1 1 1   18    0   31 o   77.076   3.3685   61.062   5.0950   62.189   6.7702   59.591   7.7372   78.058   4.3653   76.095   5.1314 0.000000 0.000000 
1 1 1   18    0   32 o   33.207   7.7908   14.651   4.5441   13.846   5.9473   15.780   7.0434   32.378   10.436   34.036   11.570 0.000000 0.000000 
1 1 1   18    0   33 o   24.368   7.3592   5.5077   4.9476  -3.0303   6.4270   17.928   7.7517   12.352   8.4830   36.384   12.028 0.000000 0.000000 
1 1 1   18    0   34 o   26.593   7.9092   9.4299   4.7175   4.4638   6.0597   17.070   7.5163   17.800   10.403   35.385   11.916 0.000000 0.000000 
1 1 1   18    0   35 o   27.242   8.4744   11.644   4.9487   13.006   6.3860   9.5966   7.8296   30.263   11.347   24.221   12.590 0.000000 0.000000 
1 1 1   18    0   36 o   25.159   7.3192   9.8596   4.5993   14.364   5.8267   2.4136   7.4917   33.419   10.023   16.898   10.669 0.000000 0.000000 
1 1 1   18    0   37 o   32.705   7.2398   16.033   4.7910   20.857   6.0561   7.9634   7.8324   43.213   7.6871   22.197   12.271 0.000000 0.000000 
1 1 1   18    0   38 o   56.446   4.2770   33.409   4.5564   32.435   5.6999   35.134   7.5837   55.704   5.2008   57.188   6.7913 0.000000 0.000000 
1 1 1   18    0   39 o   40.305   6.9137   19.608   4.6499   19.485   5.8078   19.827   7.7608   41.533   7.7582   39.076   11.446 0.000000 0.000000 
1 1 1   18    0   40 o   39.037   6.7242   19.208   4.3040   21.159   5.3186   15.506   7.3263   45.020   5.9383   33.055   12.066 0.000000 0.000000 
1 1 1   18    0   41 o   71.918   3.6511   55.513   4.8520   60.374   6.0729   46.933   8.0679   76.985   3.9665   66.851   6.1310 0.000000 0.000000 
1 1 1   18    0   42 o   51.266   4.5536   26.695   4.3532   23.296   5.3059   33.694   7.6142   46.673   5.8329   55.860   6.9942 0.000000 0.000000 
1 1 1   18    0   43 o   11.255   5.5630  -5.2354   4.5132  -1.6288   5.5535 -12.2501   7.7450   12.072   8.1569   10.438   7.5665 0.000000 0.000000 
1 1 1   18    0   44 o   27.055   7.4755   11.647   4.4559   14.501   5.4706   6.0208   7.6809   34.087   9.2977   20.023   11.708 0.000000 0.000000 
1 1 1   18    0   45 o   13.159   6.2665  -1.2365   4.4671  -0.0073   5.6191  -3.3475   7.3636   13.206   8.6951   13.112   9.0260 0.000000 0.000000 
1 1 1   18    0   46 o   16.309   6.9493   1.7348   4.7956   6.8580   6.0219  -7.1472   7.9289   20.504   10.933   12.115   8.5817 0.000000 0.000000 
1 1 1   18    0   47 o   30.324   7.4548   14.145   4.7292   18.165   5.9890   7.4853   7.7080   39.153   8.7745   21.495   12.054 0.000000 0.000000 
1 1 1   18    0   48 o   31.737   8.8440   14.819   5.2794   14.067   6.7485   16.005   8.4758   31.289   11.640   32.185   13.318 0.000000 0.000000 
1 1 1   18    0   49 o   17.998   8.0365   2.7479   6.0345  -0.0136   8.2260   5.9654   8.8794   15.674   10.395   20.322   12.259 0.000000 0.000000 
1 1 1   18    0   50 o   24.774   9.0479   9.0545   6.4802   16.645   9.4039   2.1912   8.9423   31.978   14.106   17.571   11.335 0.000000 0.000000 
1 1 1   18    0   51 o   71.747   5.6426   56.677   7.8039   64.857   10.901   48.079   11.176   77.907   7.1076   65.586   8.7657 0.000000 0.000000 
1 1 1   18    0   52 f   70.011   8.6053   54.380   11.749   54.380   11.749   54.380   11.749   70.011   8.6053   70.011   8.6053 0.000000 0.000000 
1 1 1   18    0   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    0   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    0   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    0   56 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    0   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    0   58 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    1    0 o   62.740   3.4862   40.070   4.3031   36.002   5.8061   45.028   6.4095   59.157   4.9752   66.323   4.8849 0.000000 0.000000 
1 1 1   18    1    1 o   66.849   2.4043   45.029   3.2098   41.929   4.5081   48.216   4.5714   64.501   3.4946   69.197   3.3032 -4.695366 4.808647 
1 1 1   18    1    2 o   53.937   2.8668   29.331   3.0883   31.523   4.4804   27.346   4.2627   55.859   4.0105   52.015   4.0976 3.843758 5.733592 
1 1 1   18    1    3 o   59.546   2.5513   35.715   3.0366   34.637   4.2084   36.886   4.3858   58.612   3.5901   60.480   3.6259 -1.867641 5.102527 
1 1 1   18    1    4 o   47.706   3.2649   23.088   3.0925   26.802   4.4473   19.610   4.3033   51.464   4.3207   43.948   4.8959 7.516872 6.529829 
1 1 1   18    1    5 o   26.049   5.1871   6.9359   3.0056   10.692   4.3310   3.4463   4.1745   31.608   7.0348   20.490   7.6246 11.11787 10.37413 
1 1 1   18    1    6 o   52.316   2.9398   27.443   3.0428   22.274   4.1196   33.649   4.5137   46.906   4.3913   57.726   3.9096 -10.81981 5.879513 
1 1 1   18    1    7 o   90.998   1.8396   83.014   3.3408   85.369   4.9149   80.991   4.5550   92.185   2.6658   89.810   2.5359 2.375549 3.679271 
1 1 1   18    1    8 o   78.956   2.0499   62.622   3.2340   58.918   4.5068   66.555   4.6434   76.545   2.9439   81.368   2.8533 -4.823738 4.099769 
1 1 1   18    1    9 o   51.970   2.8922   27.239   2.9922   23.792   4.1297   31.049   4.3416   48.493   4.2581   55.447   3.9151 -6.953739 5.784367 
1 1 1   18    1   10 o   57.271   2.6972   33.042   3.0850   35.619   4.4696   30.697   4.2635   59.407   3.7618   55.136   3.8664 4.271400 5.394488 
1 1 1   18    1   11 o   61.060   2.5379   37.611   3.0982   38.658   4.3790   36.561   4.3842   61.919   3.5361   60.201   3.6413 1.717846 5.075716 
1 1 1   18    1   12 o   59.172   2.5929   35.392   3.0631   36.767   4.2652   33.927   4.4019   60.381   3.5319   57.964   3.7971 2.417179 5.185808 
1 1 1   18    1   13 o   32.932   4.7880   11.573   3.0454   11.563   4.3079   11.583   4.3059   32.916   6.7758   32.949   6.7666 -0.3247833E-01 9.575934 
1 1 1   18    1   14 o   52.892   2.9200   28.315   3.0878   28.457   4.4314   28.180   4.3049   53.014   4.1794   52.771   4.0789 0.2429543 5.839936 
1 1 1   18    1   15 o   54.217   2.8430   29.639   3.0442   23.680   4.1622   36.493   4.4639   48.331   4.3059   60.103   3.7135 -11.77192 5.686028 
1 1 1   18    1   16 o   89.495   1.9339   80.593   3.4595   78.635   4.9325   82.490   4.8535   88.414   2.7894   90.576   2.6792 -2.161919 3.867706 
1 1 1   18    1   17 o   77.026   2.0726   59.725   3.1922   57.918   4.4875   61.577   4.5419   75.842   2.9584   78.211   2.9036 -2.368797 4.145277 
1 1 1   18    1   18 o   71.475   2.2806   51.466   3.2549   47.530   4.5295   55.670   4.6806   68.638   3.2995   74.313   3.1492 -5.674644 4.561214 
1 1 1   18    1   19 o   50.945   3.0993   26.383   3.1566   25.755   4.4897   26.998   4.4389   50.330   4.4602   51.560   4.3046 -1.229717 6.198643 
1 1 1   18    1   20 o   24.493   5.2198   5.7691   3.0570   1.8107   4.2154   10.160   4.4398   18.401   7.4229   30.585   7.3406 -12.18403 10.43950 
1 1 1   18    1   21 o   35.214   4.6086   13.093   3.1703   14.736   4.5260   11.511   4.4422   37.789   5.9885   32.639   7.0068 5.149834 9.217249 
1 1 1   18    1   22 o   70.378   2.4001   49.994   3.3723   54.290   4.8547   45.989   4.6878   73.313   3.3109   67.442   3.4755 5.871513 4.800107 
1 1 1   18    1   23 o   45.895   3.5194   21.526   3.2089   18.349   4.4332   25.024   4.6509   42.285   5.2421   49.506   4.6973 -7.220776 7.038742 
1 1 1   18    1   24 o   52.596   3.1694   28.220   3.3289   30.251   4.7450   26.251   4.6715   54.490   4.3540   50.703   4.6067 3.786591 6.338740 
1 1 1   18    1   25 o   46.471   3.4810   22.155   3.2327   22.903   4.5409   21.387   4.6032   47.295   4.8006   45.648   5.0421 1.647480 6.961997 
1 1 1   18    1   26 o   78.852   2.2711   62.881   3.5796   65.485   5.0726   60.298   5.0521   80.494   3.1509   77.209   3.2717 3.285637 4.542273 
1 1 1   18    1   27 o   95.852   1.9683   92.669   3.7724   93.143   5.2877   92.177   5.3835   96.111   2.7508   95.592   2.8159 0.5181808 3.936527 
1 1 1   18    1   28 o   62.329   2.7042   39.471   3.3702   40.255   4.8289   38.726   4.7060   62.929   3.8367   61.729   3.8118 1.199997 5.408345 
1 1 1   18    1   29 o   36.356   4.9218   14.339   3.4506   14.498   4.9234   14.185   4.8375   36.550   6.9849   36.163   6.9359 0.3870087 9.843557 
1 1 1   18    1   30 o   38.375   4.4821   15.602   3.3189   12.582   4.5682   18.978   4.8301   33.976   6.9626   42.774   5.6461 -8.798218 8.964155 
1 1 1   18    1   31 o   77.104   2.3593   60.219   3.6353   63.695   5.2062   56.911   5.0784   79.291   3.2830   74.918   3.3893 4.373543 4.718617 
1 1 1   18    1   32 o   47.043   3.5702   22.881   3.3539   23.573   4.6650   22.140   4.8253   47.830   4.8766   46.256   5.2159 1.574390 7.140488 
1 1 1   18    1   33 o   61.661   2.8704   38.757   3.5358   41.052   5.1435   36.700   4.8686   63.389   4.0571   59.934   4.0617 3.455685 5.740848 
1 1 1   18    1   34 o   27.912   5.5555   8.4731   3.3324   5.6965   4.5603   11.655   4.8816   23.493   8.0508   32.331   7.6576 -8.838121 11.11100 
1 1 1   18    1   35 f   22.018   5.7178   4.4038   3.3676   2.7049   4.8499   5.9856   4.6798   20.064   8.0164   23.972   8.1556 -3.907980 11.43570 
1 1 1   18    1   36 o   20.875   5.6174   3.5045   3.2797   2.1531   4.4617   5.0931   4.8374   18.897   7.6310   22.852   8.2455 -3.955473 11.23478 
1 1 1   18    1   37 o   31.155   5.3449   10.876   3.3130   12.513   4.7308   9.3015   4.6410   33.562   7.2534   28.748   7.8523 4.814610 10.68970 
1 1 1   18    1   38 o   29.785   5.3892   9.8459   3.2607   7.5515   4.4326   12.552   4.8136   26.041   7.8576   33.529   7.3777 -7.487732 10.77838 
1 1 1   18    1   39 o   76.292   2.3217   59.274   3.5329   55.171   5.0485   63.212   4.9457   73.644   3.4276   78.939   3.1326 -5.295059 4.643434 
1 1 1   18    1   40 o   37.828   4.5500   15.794   3.2592   19.648   4.4970   11.531   4.7304   43.518   5.1668   32.138   7.4909 11.38021 9.099959 
1 1 1   18    1   41 o   79.117   2.2168   63.462   3.5067   61.786   4.9647   65.131   4.9537   78.059   3.1801   80.175   3.0893 -2.116142 4.433622 
1 1 1   18    1   42 o   70.251   2.4236   50.145   3.3902   44.046   4.7040   56.737   4.8904   65.758   3.5768   74.744   3.2714 -8.986641 4.847229 
1 1 1   18    1   43 o   64.478   2.7111   42.319   3.4701   41.063   4.6057   43.968   5.2777   63.449   3.6294   65.507   4.0284 -2.057880 5.422202 
1 1 1   18    1   44 o   18.647   5.3711   1.8004   3.2064   3.4214   4.5919   0.2580   4.4792   20.390   7.8926   16.905   7.2871 3.484615 10.74226 
1 1 1   18    1   45 o   39.594   4.3569   17.273   3.2622   20.427   4.4471   13.599   4.8001   44.275   5.0222   34.913   7.1210 9.361599 8.713788 
1 1 1   18    1   46 o   33.292   5.0938   12.475   3.2994   11.148   4.7012   13.762   4.6318   31.327   7.5756   35.257   6.8117 -3.929970 10.18770 
1 1 1   18    1   47 o   28.456   5.0163   8.2856   3.4559   1.1706   4.8032   15.922   4.9761   18.259   7.6953   38.652   6.4371 -20.39218 10.03260 
1 1 1   18    1   48 o   36.363   5.2481   14.602   3.7542   10.938   5.1518   18.752   5.4821   30.857   8.2041   41.868   6.5469 -11.01106 10.49613 
1 1 1   18    1   49 o   34.086   5.8926   13.459   3.9850   13.722   5.7886   13.223   5.4941   34.339   8.4702   33.833   8.1945 0.5056534 11.78528 
1 1 1   18    1   50 o   31.423   6.5515   11.662   4.4286   13.493   6.3241   9.9002   6.2036   33.730   9.1454   29.117   9.3835 4.613075 13.10299 
1 1 1   18    1   51 o   30.989   7.3971   11.606   5.5289   9.1338   8.2229   13.647   7.4693   28.612   10.690   33.366   10.227 -4.754070 14.79424 
1 1 1   18    1   52 o   23.725   7.3813  -0.9895   6.9278   7.5395   10.763  -7.0224   9.0522   28.431   11.719   19.019   8.9772 9.411970 14.76260 
1 1 1   18    1   53 o   59.851   6.9223   42.540   8.0639   41.243   11.807   43.675   11.040   58.049   10.560   61.654   8.9531 -3.605339 13.84458 
1 1 1   18    1   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    1   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    1   56 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    1   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    1   58 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    2    0 o   53.154   4.7058   31.280   4.4274   37.286   5.8500   23.228   6.7736   60.242   4.9192   46.066   8.0236 0.000000 0.000000 
1 1 1   18    2    1 o   52.416   2.9924   27.791   3.1370   27.884   4.4249   27.696   4.4478   52.508   4.2136   52.325   4.2502 0.1828346 5.984863 
1 1 1   18    2    2 o   73.637   2.1922   54.566   3.2255   57.697   4.5881   51.506   4.5353   75.736   3.0290   71.538   3.1699 4.198189 4.384424 
1 1 1   18    2    3 o   64.793   2.6868   40.662   3.4095   52.039   5.5328   33.696   4.3291   71.797   3.8531   57.789   3.7456 14.00814 5.373673 
1 1 1   18    2    4 o   82.566   2.0258   68.526   3.3447   68.304   4.6862   68.758   4.7752   82.432   2.8425   82.699   2.8871 -0.2665253 4.051572 
1 1 1   18    2    5 o   56.802   2.7244   32.613   3.0844   36.016   4.3919   29.301   4.3327   59.754   3.6750   53.850   4.0229 5.903713 5.448824 
1 1 1   18    2    6 o   48.660   3.1608   23.991   3.0751   23.660   4.3851   24.312   4.3134   48.320   4.5375   49.001   4.4014 -0.6803131 6.321507 
1 1 1   18    2    7 o   50.683   3.0150   25.997   3.0543   24.865   4.3051   27.143   4.3338   49.561   4.3433   51.804   4.1829 -2.243141 6.029976 
1 1 1   18    2    8 o   76.898   2.1101   59.470   3.2447   58.946   4.5388   60.016   4.6403   76.555   2.9644   77.241   3.0038 -0.6856842 4.220264 
1 1 1   18    2    9 o   80.321   2.2785   64.618   3.6160   62.834   4.7298   67.128   5.6097   79.032   2.9924   81.610   3.4369 -2.578590 4.557006 
1 1 1   18    2   10 o   77.409   2.0680   60.315   3.1975   63.951   4.5275   56.697   4.5165   79.751   2.8385   75.067   3.0083 4.684113 4.136089 
1 1 1   18    2   11 f   60.143   2.6135   36.592   3.1335   39.955   4.4313   33.228   4.4316   62.939   3.5203   57.347   3.8638 5.592045 5.226995 
1 1 1   18    2   12 o   61.886   2.5877   38.681   3.2013   39.923   4.5150   37.425   4.5397   62.897   3.5892   60.875   3.7287 2.021477 5.175457 
1 1 1   18    2   13 o   46.841   3.3208   22.315   3.1077   23.358   4.3784   21.257   4.4116   47.965   4.5642   45.717   4.8249 2.247959 6.641677 
1 1 1   18    2   14 f   67.362   2.3842   45.774   3.2090   43.199   4.5141   48.405   4.5628   65.433   3.4494   69.291   3.2925 -3.858017 4.768477 
1 1 1   18    2   15 o   59.943   2.6501   36.300   3.1720   33.569   4.4260   39.183   4.5484   57.610   3.8414   62.275   3.6518 -4.665409 5.300189 
1 1 1   18    2   16 o   53.639   2.9837   29.171   3.2000   28.267   4.4849   30.110   4.5672   52.787   4.2481   54.491   4.1908 -1.703949 5.967339 
1 1 1   18    2   17 o   61.238   2.6527   37.844   3.2422   41.458   4.7017   34.567   4.4769   64.034   3.6712   58.443   3.8302 5.591343 5.305484 
1 1 1   18    2   18 o   41.529   4.4883   19.083   3.4149   12.399   5.0416   24.750   4.6419   33.767   7.6424   49.290   4.7088 -15.52261 8.976523 
1 1 1   18    2   19 o   87.692   1.9978   77.347   3.5019   74.834   4.8537   80.076   5.0574   86.210   2.8151   89.175   2.8357 -2.964340 3.995679 
1 1 1   18    2   20 o   66.217   2.7498   45.719   3.5347   53.628   4.7694   36.082   5.2649   72.883   3.2720   59.551   4.4205 13.33214 5.499671 
1 1 1   18    2   21 o   54.224   3.0174   29.828   3.2663   27.401   4.5138   32.497   4.7324   51.896   4.3488   56.552   4.1841 -4.656219 6.034830 
1 1 1   18    2   22 o   71.057   2.4048   51.067   3.4160   49.540   4.8447   52.578   4.8174   69.986   3.4612   72.128   3.3395 -2.142494 4.809595 
1 1 1   18    2   23 o   79.051   2.1682   63.056   3.4274   61.828   4.8006   64.332   4.8949   78.266   3.0669   79.835   3.0656 -1.569252 4.336304 
1 1 1   18    2   24 o   65.883   2.5975   44.046   3.4185   44.841   4.7471   43.189   4.9269   66.527   3.5678   65.239   3.7760 1.287773 5.194968 
1 1 1   18    2   25 o   54.116   3.1677   30.083   3.3991   34.425   4.7979   25.709   4.8161   58.145   4.1258   50.088   4.8077 8.056995 6.335334 
1 1 1   18    2   26 o   65.167   2.5743   43.086   3.3552   43.316   4.7469   42.856   4.7429   65.343   3.6323   64.991   3.6489 0.3521729 5.148623 
1 1 1   18    2   27 o   89.424   2.0996   80.756   3.7521   85.071   5.3408   76.549   5.2724   91.801   2.9089   87.047   3.0285 4.753563 4.199255 
1 1 1   18    2   28 o   88.644   2.0809   79.361   3.6887   80.255   5.1966   78.452   5.2369   89.156   2.9144   88.132   2.9711 1.023918 4.161816 
1 1 1   18    2   29 o   55.163   3.1564   31.148   3.4802   30.676   4.9854   31.597   4.8606   54.730   4.5546   55.597   4.3713 -0.8668022 6.312838 
1 1 1   18    2   30 o   57.762   2.9769   34.076   3.4387   34.038   4.8324   34.114   4.8944   57.737   4.1848   57.787   4.2349 -0.5020523E-01 5.953730 
1 1 1   18    2   31 o   49.521   3.4927   25.349   3.4426   22.567   4.8681   28.133   4.8690   46.711   5.2108   52.331   4.6521 -5.619976 6.985341 
1 1 1   18    2   32 o   34.872   5.1238   13.417   3.4564   14.011   4.8375   12.797   4.9403   35.779   7.0102   33.965   7.4747 1.813656 10.24762 
1 1 1   18    2   33 o   18.873   5.3259   0.6790   3.4284   5.4721   4.8078  -4.2797   4.8902   23.342   8.2402   14.405   6.7497 8.937653 10.65172 
1 1 1   18    2   34 o   65.599   2.7205   43.849   3.5688   43.290   4.9985   44.430   5.0971   65.177   3.8346   66.021   3.8602 -0.8443604 5.441073 
1 1 1   18    2   35 o   63.692   2.7742   41.407   3.5320   43.028   5.0011   39.794   4.9889   64.960   3.8493   62.425   3.9960 2.535450 5.548440 
1 1 1   18    2   36 o   63.087   2.7794   40.709   3.5027   42.095   4.8961   39.256   5.0132   64.229   3.8115   61.946   4.0464 2.282310 5.558808 
1 1 1   18    2   37 o   38.414   4.5468   15.855   3.4073   14.391   4.7832   17.363   4.8549   36.213   6.8536   40.615   5.9767 -4.401821 9.093549 
1 1 1   18    2   38 o   29.366   5.5469   9.7422   3.3206   9.5083   4.6936   9.9766   4.6984   29.010   7.8846   29.721   7.8042 -0.7116432 11.09377 
1 1 1   18    2   39 o   32.198   5.3143   11.596   3.3632   11.594   4.7520   11.598   4.7605   32.197   7.5101   32.199   7.5210 -0.1289368E-02 10.62860 
1 1 1   18    2   40 o   54.664   3.0814   30.655   3.3469   26.260   4.6460   35.396   4.8257   50.512   4.5988   58.815   4.1024 -8.302692 6.162739 
1 1 1   18    2   41 f   57.778   2.9229   34.241   3.3713   36.413   4.7509   32.038   4.7846   59.676   3.9806   55.880   4.2812 3.795761 5.845809 
1 1 1   18    2   42 o   35.475   4.7136   13.753   3.2192   13.196   4.4474   14.366   4.6655   34.717   6.6422   36.232   6.6899 -1.514137 9.427268 
1 1 1   18    2   43 o   40.876   3.9870   17.521   3.2590   17.146   4.5815   17.906   4.6369   40.423   5.6669   41.329   5.6098 -0.9060135 7.973930 
1 1 1   18    2   44 f   18.028   5.3702   1.0797   3.3090   0.3080   4.5889   1.9156   4.7758   17.109   7.3755   18.946   7.8076 -1.837523 10.74041 
1 1 1   18    2   45 o   47.352   3.5881   23.417   3.3965   23.783   4.7595   23.037   4.8486   47.766   4.9821   46.939   5.1648 0.8269920 7.176105 
1 1 1   18    2   46 o   21.614   5.8455   4.0127   3.5880   5.5291   5.0255   2.4361   5.1244   23.323   8.4053   19.906   8.1258 3.416384 11.69091 
1 1 1   18    2   47 f   31.823   5.9330   11.672   3.8421   12.605   5.3830   10.702   5.4855   33.192   8.1564   30.455   8.6183 2.736917 11.86602 
1 1 1   18    2   48 o   41.097   5.3649   18.971   4.2557   23.998   6.0716   14.117   5.9668   47.372   6.4085   34.823   8.6058 12.54915 10.72980 
1 1 1   18    2   49 o   39.142   6.1442   17.903   4.6865   18.992   6.4891   16.715   6.7757   40.682   8.2629   37.603   9.0956 3.079296 12.28844 
1 1 1   18    2   50 o   34.380   7.6352   14.731   5.9762   11.535   8.7448   17.532   8.1861   31.103   11.100   37.656   10.487 -6.552355 15.27030 
1 1 1   18    2   51 o   37.029   7.8289   17.242   6.2850   20.685   9.2314   14.266   8.5808   40.335   11.100   33.723   11.043 6.612022 15.65776 
1 1 1   18    2   52 o   36.473   8.3777   16.807   7.0879   21.998   10.599   12.606   9.5333   40.863   12.114   32.083   11.575 8.779774 16.75541 
1 1 1   18    2   53 f   19.811   6.7102  -9.9398   7.4522  -5.3942   11.427 -13.3036   9.8302   21.985   10.305   17.637   8.5974 4.348400 13.42032 
1 1 1   18    2   54 o   73.451   5.8617   63.272   8.4989   61.457   12.895   64.665   11.300   71.548   9.0118   75.354   7.4983 -3.805695 11.72331 
1 1 1   18    2   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    2   56 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    2   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    2   58 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    3    0 o   42.855   7.4483   23.636   5.4590   15.668   8.3279   29.639   7.2286   33.049   13.116   52.661   7.0618 0.000000 0.000000 
1 1 1   18    3    1 o   39.522   4.0373   15.926   3.1779   14.016   4.3918   18.024   4.6042   37.007   5.9337   42.037   5.4764 -5.029884 8.074650 
1 1 1   18    3    2 o   70.778   2.8811   50.727   4.0369   41.756   5.6067   60.385   5.8173   64.211   4.3658   77.344   3.7607 -13.13221 5.762231 
1 1 1   18    3    3 o  108.536   1.7555  118.291   3.8102  118.049   5.4291  118.527   5.3487  108.422   2.5037  108.649   2.4615 -0.2270355 3.511008 
1 1 1   18    3    4 f   91.108   2.1204   81.414   3.7914   73.380   4.8307   94.301   6.1182   85.432   2.8272   96.783   3.1608 -11.35074 4.240733 
1 1 1   18    3    5 o   90.311   1.9593   81.935   3.5362   80.715   4.8921   83.269   5.1173   89.615   2.7295   91.007   2.8115 -1.392593 3.918524 
1 1 1   18    3    6 o   53.594   2.9764   29.087   3.1725   33.219   4.5566   25.199   4.4197   57.325   3.9743   49.862   4.4319 7.463295 5.952878 
1 1 1   18    3    7 o   33.010   5.0159   11.775   3.2201   9.7036   4.6089   13.751   4.5008   29.975   7.6589   36.045   6.4790 -6.069977 10.03176 
1 1 1   18    3    8 o   21.698   5.4533   4.0502   3.0720   1.9493   4.2957   6.2492   4.3949   18.770   7.5257   24.625   7.8942 -5.854870 10.90669 
1 1 1   18    3    9 o   44.112   3.7964   20.052   3.2565   14.506   4.5217   26.028   4.6938   37.598   6.0132   50.626   4.6358 -13.02791 7.592701 
1 1 1   18    3   10 f   75.414   2.2156   57.344   3.3383   55.197   4.7663   59.411   4.6772   74.012   3.2199   76.816   3.0444 -2.804169 4.431284 
1 1 1   18    3   11 o   76.288   2.1745   58.518   3.3150   56.018   4.5802   61.269   4.8041   74.580   3.0706   77.996   3.0797 -3.415344 4.348946 
1 1 1   18    3   12 o   81.537   2.1225   66.754   3.4558   71.956   5.0331   62.115   4.7535   84.538   2.9768   78.536   3.0263 6.002289 4.244986 
1 1 1   18    3   13 o   73.716   2.2878   54.685   3.3671   53.122   4.6025   56.484   4.9387   72.597   3.1699   74.834   3.2997 -2.237152 4.575650 
1 1 1   18    3   14 f   65.196   2.5227   43.056   3.2763   47.416   4.6313   38.688   4.6355   68.543   3.3784   61.849   3.7475 6.694149 5.045498 
1 1 1   18    3   15 o   30.318   5.3802   9.9765   3.2583   10.591   4.7126   9.4137   4.5101   31.203   7.6093   29.432   7.6082 1.770432 10.76041 
1 1 1   18    3   16 f   38.418   4.2910   15.408   3.1925   12.835   4.4128   18.235   4.6244   34.669   6.6017   42.166   5.4835 -7.497059 8.582014 
1 1 1   18    3   17 o   44.788   3.7451   20.623   3.3275   23.781   4.7357   17.544   4.6765   48.263   4.9062   41.314   5.6598 6.948891 7.490233 
1 1 1   18    3   18 o   43.042   3.7374   18.997   3.2155   19.458   4.5142   18.523   4.5815   43.592   5.1777   42.491   5.3911 1.101578 7.474835 
1 1 1   18    3   19 o   52.340   3.1496   27.951   3.2792   31.546   4.6716   24.460   4.6040   55.718   4.1922   48.963   4.7015 6.755173 6.299119 
1 1 1   18    3   20 o   47.225   3.5097   22.782   3.3083   20.865   4.5849   24.864   4.7785   45.130   5.0796   49.319   4.8445 -4.188599 7.019373 
1 1 1   18    3   21 o   50.407   3.3193   26.055   3.3102   21.484   4.6289   30.839   4.7356   45.779   5.0557   55.034   4.3024 -9.255173 6.638569 
1 1 1   18    3   22 o   39.030   4.8583   17.274   3.5031   11.921   5.4506   21.042   4.5726   32.775   8.3020   45.286   5.0486 -12.51155 9.716577 
1 1 1   18    3   23 o  102.479   1.8935  105.783   3.8797  104.572   5.4095  107.066   5.5673  101.881   2.6548  103.076   2.7006 -1.194748 3.786977 
1 1 1   18    3   24 o  102.937   1.8851  106.524   3.8762  101.315   5.3270  112.386   5.6507  100.271   2.6563  105.602   2.6754 -5.330910 3.770148 
1 1 1   18    3   25 o   78.222   2.2589   61.851   3.5316   58.765   4.9414   65.074   5.0493   76.216   3.2417   80.229   3.1468 -4.013374 4.517892 
1 1 1   18    3   26 o   59.090   2.9757   35.737   3.5030   38.631   4.8997   32.712   5.0100   61.607   3.9766   56.573   4.4279 5.033707 5.951417 
1 1 1   18    3   27 o   82.048   2.2453   68.116   3.6833   69.254   5.1751   66.947   5.2435   82.757   3.1267   81.338   3.2233 1.418488 4.490642 
1 1 1   18    3   28 o   71.587   2.5255   52.099   3.6058   56.564   5.1037   47.649   5.0952   74.699   3.4161   68.475   3.7205 6.224701 5.050963 
1 1 1   18    3   29 o  105.555   1.9413  112.439   4.0981  112.865   5.8257  112.022   5.7660  105.750   2.7545  105.361   2.7363 0.3893814 3.882594 
1 1 1   18    3   30 o   90.854   2.0694   83.441   3.7598   85.332   5.3403   81.582   5.2942   91.882   2.9061   89.826   2.9469 2.055237 4.138800 
1 1 1   18    3   31 o   55.749   3.1861   31.913   3.5520   32.399   5.0138   31.423   5.0327   56.190   4.4615   55.309   4.5497 0.8809242 6.372183 
1 1 1   18    3   32 o   53.514   3.2310   29.430   3.4552   29.697   4.8042   29.143   4.9730   53.798   4.4650   53.230   4.6713 0.5687790 6.461941 
1 1 1   18    3   33 o   26.568   5.8889   7.7469   3.4834   7.1524   4.9054   8.3516   4.9475   25.708   8.3498   27.429   8.3065 -1.721079 11.77784 
1 1 1   18    3   34 o   38.252   4.5902   15.647   3.4362   15.663   4.7510   15.629   4.9758   38.615   6.1518   37.889   6.8144 0.7255211 9.180415 
1 1 1   18    3   35 o   51.576   3.3960   27.490   3.4983   25.915   4.9515   29.060   4.9432   50.050   4.9466   53.102   4.6544 -3.052238 6.792056 
1 1 1   18    3   36 o   18.141   5.4376   0.8776   3.4338   1.7046   4.7644  -0.0162   4.9533   18.795   7.7769   17.486   7.6019 1.308739 10.87515 
1 1 1   18    3   37 o   56.266   3.1056   32.697   3.4730   36.649   4.8998   28.707   4.9235   59.798   4.0969   52.733   4.6683 7.065472 6.211103 
1 1 1   18    3   38 o   46.782   3.7269   22.754   3.4620   19.377   4.8084   26.389   4.9885   43.069   5.5823   50.496   4.9395 -7.427563 7.453885 
1 1 1   18    3   39 o   86.472   2.1309   75.668   3.6841   74.039   5.1296   77.403   5.2944   85.516   2.9992   87.427   3.0279 -1.911324 4.261842 
1 1 1   18    3   40 o   24.678   5.5044   5.8041   3.7333  -1.9187   5.7173   11.545   4.9293   17.311   7.8067   32.046   7.7620 -14.73568 11.00881 
1 1 1   18    3   41 f   56.827   2.9984   33.120   3.4055   31.585   4.7323   34.769   4.9046   55.453   4.2670   58.201   4.2135 -2.747204 5.996738 
1 1 1   18    3   42 o   52.368   3.3263   28.346   3.4832   27.597   4.8873   29.120   4.9656   51.655   4.7307   53.081   4.6774 -1.425743 6.652587 
1 1 1   18    3   43 o   22.259   5.7052   4.7429   3.3727   6.6485   4.6549   2.6371   4.8934   24.665   8.1338   19.853   8.0023 4.811396 11.41033 
1 1 1   18    3   44 o   35.893   5.1189   14.465   3.5414   15.139   4.8823   13.717   5.1446   36.987   6.8574   34.798   7.6019 2.188946 10.23780 
1 1 1   18    3   45 o   21.937   6.0082   3.9907   3.8302   5.7688   5.3607   2.1364   5.4745   23.825   8.6718   20.049   8.3184 3.776482 12.01647 
1 1 1   18    3   46 o   34.274   5.6207   13.269   4.0000   7.9856   5.6119   18.726   5.7028   26.783   8.9309   41.766   6.8271 -14.98341 11.24147 
1 1 1   18    3   47 o   26.976   6.5997   8.0717   4.3565   7.1961   6.1983   8.9265   6.1244   25.965   9.3369   27.987   9.3298 -2.022083 13.19936 
1 1 1   18    3   48 o   51.471   5.2360   28.968   5.3805   30.015   7.8922   28.058   7.3547   52.248   7.5526   50.695   7.2539 1.553509 10.47193 
1 1 1   18    3   49 o   21.070   6.8089  -2.7680   6.4041  -1.9762   9.4232  -3.4475   8.7300   21.822   9.9139   20.317   9.3358 1.504707 13.61774 
1 1 1   18    3   50 o   21.911   7.0361  -1.8862   6.7438  -3.1172   9.5979  -0.6858   9.4774   21.368   9.8062   22.454   10.093 -1.086046 14.07220 
1 1 1   18    3   51 o   52.026   6.9735   32.105   7.0757   38.415   10.288   26.441   9.7471   57.955   8.8757   46.097   10.758 11.85830 13.94705 
1 1 1   18    3   52 o   30.541   7.9720   10.021   6.8589   17.378   9.9462   3.3501   9.4711   36.374   11.890   24.709   10.623 11.66553 15.94395 
1 1 1   18    3   53 f   51.956   7.1326   33.983   7.2330   29.101   10.323   38.691   10.138   46.806   11.167   57.107   8.8761 -10.30111 14.26521 
1 1 1   18    3   54 o   19.761   7.0186 -21.5488   9.4008 -19.5251   18.931 -22.2112   10.831   23.241   11.447   16.281   8.1249 6.960028 14.03711 
1 1 1   18    3   55 o   45.945   11.873   40.196   14.121   43.261   22.148   38.096   18.331   45.961   17.453   45.929   16.102 0.3222275E-01 23.74592 
1 1 1   18    3   56 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    3   57 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    4    0 o   98.362   3.3424   97.155   6.3303  102.363   10.470   94.154   7.9474  100.260   5.2519   96.465   4.1357 0.000000 0.000000 
1 1 1   18    4    1 o   92.057   1.8843   85.196   3.4687   85.050   4.9507   85.337   4.8613   91.975   2.6913   92.140   2.6380 -0.1644363 3.768614 
1 1 1   18    4    2 o   70.175   2.5242   49.715   3.5424   50.496   5.0122   48.936   5.0073   70.730   3.5432   69.619   3.5962 1.111076 5.048434 
1 1 1   18    4    3 f   80.820   2.1094   65.655   3.4064   69.791   4.9171   61.839   4.7234   83.269   2.9526   78.371   3.0135 4.897758 4.218832 
1 1 1   18    4    4 o   77.547   2.1893   60.627   3.3922   62.887   4.7616   58.297   4.8337   79.031   3.0125   76.063   3.1775 2.967537 4.378524 
1 1 1   18    4    5 o   80.388   2.1223   64.803   3.4051   70.357   4.9955   59.982   4.6537   83.595   2.9879   77.181   3.0148 6.413933 4.244613 
1 1 1   18    4    6 o   54.884   3.0124   30.475   3.2402   22.904   4.4214   39.257   4.7621   47.463   4.6578   62.305   3.8216 -14.84241 6.024880 
1 1 1   18    4    7 o   48.935   3.4023   24.436   3.2783   30.171   4.7421   19.187   4.5370   54.528   4.3483   43.341   5.2341 11.18607 6.804670 
1 1 1   18    4    8 o   56.904   2.8251   32.749   3.2116   31.971   4.4207   33.619   4.6738   56.200   3.9330   57.608   4.0566 -1.407982 5.650147 
1 1 1   18    4    9 o   32.613   4.8501   11.279   3.1857   17.373   4.6604   5.9339   4.3646   41.153   5.6622   24.073   7.8761 17.08065 9.700209 
1 1 1   18    4   10 o   28.260   5.5268   8.6475   3.2625   10.171   4.5990   7.1038   4.6289   30.599   7.5512   25.921   8.0724 4.677250 11.05366 
1 1 1   18    4   11 o   45.278   3.4903   20.936   3.1566   21.414   4.3874   20.424   4.5449   45.841   4.7854   44.715   5.0821 1.126225 6.980567 
1 1 1   18    4   12 o   65.812   2.6594   43.838   3.4968   41.319   4.9172   46.415   4.9736   63.880   3.8488   67.743   3.6709 -3.863213 5.318717 
1 1 1   18    4   13 o   62.136   2.5627   39.062   3.1766   35.547   4.4525   42.706   4.5335   59.262   3.7566   65.010   3.4868 -5.747845 5.125406 
1 1 1   18    4   14 o   64.825   2.6512   42.551   3.4343   40.346   4.8361   44.795   4.8779   63.113   3.8313   66.537   3.6655 -3.424355 5.302378 
1 1 1   18    4   15 o   87.337   2.2599   75.255   3.8746   85.841   6.2380   68.605   4.9440   92.178   3.3837   82.497   2.9965 9.681343 4.519763 
1 1 1   18    4   16 o   98.890   1.8935   98.381   3.7434   96.588   5.2040  100.304   5.3887   97.962   2.6561   99.819   2.6993 -1.856308 3.786955 
1 1 1   18    4   17 o   71.358   2.4845   51.476   3.5268   58.900   5.0884   44.613   4.8926   76.347   3.3324   66.369   3.6859 9.978645 4.969009 
1 1 1   18    4   18 o   81.388   2.1082   66.854   3.4293   69.304   4.8314   64.366   4.8684   82.907   2.9138   79.868   3.0478 3.038864 4.216491 
1 1 1   18    4   19 o   76.147   2.3948   58.647   3.6455   56.337   5.1229   61.017   5.1888   74.617   3.4328   77.678   3.3399 -3.061775 4.789542 
1 1 1   18    4   20 f   77.258   2.2755   60.076   3.5086   55.754   4.7879   65.088   5.1565   74.268   3.2234   80.248   3.2128 -5.979492 4.551091 
1 1 1   18    4   21 o   68.444   2.5364   47.338   3.4574   53.765   5.0343   41.600   4.7565   72.860   3.4548   64.027   3.7145 8.833214 5.072751 
1 1 1   18    4   22 o   68.650   2.5590   47.826   3.5106   48.441   4.8857   47.170   5.0477   69.129   3.5338   68.171   3.7022 0.9574509 5.117982 
1 1 1   18    4   23 o   54.270   3.2240   30.127   3.4956   29.990   4.8287   30.278   5.0668   54.167   4.4572   54.373   4.6593 -0.2054482 6.447975 
1 1 1   18    4   24 o   31.067   5.4745   10.651   3.4011   12.156   4.9025   9.2544   4.7223   33.216   7.5490   28.918   7.9306 4.298058 10.94908 
1 1 1   18    4   25 o   20.077   5.5558   2.3294   3.3945  -0.3766   4.7260   5.2130   4.8787   16.962   7.3999   23.192   8.2892 -6.230034 11.11169 
1 1 1   18    4   26 o   27.182   5.8658   8.0047   3.5588   5.8435   4.9908   10.240   5.0760   24.069   8.4054   30.295   8.1841 -6.226204 11.73160 
1 1 1   18    4   27 o   42.530   4.0119   18.839   3.4033   19.927   4.7491   17.690   4.8795   43.867   5.4130   41.192   5.9228 2.675270 8.023769 
1 1 1   18    4   28 o   55.179   3.2514   31.216   3.5848   33.136   5.1746   29.444   4.9709   56.822   4.5533   53.537   4.6425 3.285744 6.502716 
1 1 1   18    4   29 o   51.747   3.3339   27.742   3.4253   30.103   4.7198   25.114   4.9787   54.197   4.3543   49.297   5.0497 4.900135 6.667737 
1 1 1   18    4   30 o   35.553   5.1617   13.913   3.5392   14.353   5.1705   13.525   4.8548   36.041   7.4271   35.066   7.1701 0.9748993 10.32333 
1 1 1   18    4   31 o   50.018   3.4864   26.061   3.4474   28.242   4.6772   23.466   5.1010   52.472   4.4569   47.563   5.3624 4.908642 6.972710 
1 1 1   18    4   32 o   44.738   4.0064   20.915   3.5470   24.686   5.0809   17.329   4.9540   48.825   5.2032   40.650   6.0935 8.175472 8.012712 
1 1 1   18    4   33 o   51.496   3.4095   27.406   3.4971   27.855   4.7618   26.880   5.1527   52.034   4.5756   50.958   5.0558 1.076275 6.818927 
1 1 1   18    4   34 o   59.089   3.1013   35.769   3.6568   39.307   5.3306   32.624   5.0257   61.868   4.3080   56.310   4.4626 5.558342 6.202695 
1 1 1   18    4   35 o   64.277   2.7926   42.276   3.5881   42.329   4.9975   42.219   5.1549   64.344   3.8835   64.211   4.0140 0.1322479 5.585114 
1 1 1   18    4   36 o   36.480   4.9981   14.548   3.5661   16.778   5.0711   12.367   5.0157   39.793   6.3719   33.167   7.7023 6.626404 9.996296 
1 1 1   18    4   37 o   41.033   4.2775   17.700   3.5100   17.414   4.9231   17.995   5.0058   40.696   6.0485   41.370   6.0501 -0.6735611 8.555013 
1 1 1   18    4   38 o   18.083   5.4313   0.7311   3.4286  -0.0018   4.7369   1.5376   4.9691   17.190   7.4529   18.976   7.9024 -1.786449 10.86250 
1 1 1   18    4   39 o   45.308   3.9387   21.484   3.5612   20.613   5.1357   22.291   4.9424   44.343   5.7908   46.272   5.3405 -1.929226 7.877485 
1 1 1   18    4   40 o   86.312   2.1700   75.640   3.7414   79.168   5.2592   72.025   5.3236   88.389   2.9751   84.236   3.1599 4.152557 4.340037 
1 1 1   18    4   41 o   41.272   4.3444   18.009   3.5743   19.973   5.1392   16.169   4.9745   43.537   5.9021   39.007   6.3765 4.529922 8.688739 
1 1 1   18    4   42 o   47.989   3.5895   23.975   3.4366   23.736   4.6889   24.252   5.0515   47.796   4.9052   48.183   5.2420 -0.3877983 7.179045 
1 1 1   18    4   43 o   26.867   5.5748   8.0632   3.5629   12.542   4.8660   2.8863   5.2313   33.292   7.4896   20.441   8.2596 12.85052 11.14968 
1 1 1   18    4   44 o   19.540   5.7449   1.3488   3.8325  -1.3808   5.3916   4.1367   5.4489   17.042   7.6377   22.037   8.5837 -4.994493 11.48979 
1 1 1   18    4   45 o   43.717   4.6386   20.335   4.0395   19.597   5.4378   21.245   6.0341   42.930   6.3334   44.505   6.7791 -1.575352 9.277301 
1 1 1   18    4   46 o   27.357   6.8309   7.5893   4.8915   12.450   7.1773   3.3735   6.6842   32.215   10.056   22.498   9.2481 9.717489 13.66176 
1 1 1   18    4   47 o   37.856   7.4664   17.807   5.9433   14.716   8.4888   20.779   8.3237   34.398   10.966   41.314   10.136 -6.916794 14.93288 
1 1 1   18    4   48 o   42.619   7.2215   22.256   6.1727   27.670   8.7675   16.935   8.6920   48.487   9.3757   36.751   10.986 11.73586 14.44294 
1 1 1   18    4   49 o   38.787   7.7064   18.858   6.2372   21.565   9.1571   16.515   8.5188   41.370   10.910   36.203   10.887 5.167328 15.41275 
1 1 1   18    4   50 o   30.385   7.9845   10.345   6.6857   14.949   9.5301   5.8827   9.3817   34.278   11.638   26.493   10.934 7.785070 15.96909 
1 1 1   18    4   51 o   63.602   5.6121   45.332   7.1193   49.127   10.121   41.616   10.016   66.514   7.6084   60.689   8.2519 5.824726 11.22413 
1 1 1   18    4   52 o   23.381   7.3413   1.8833   6.8654   1.1222   9.8818   2.5935   9.5453   23.095   10.345   23.666   10.419 -0.5714321 14.68252 
1 1 1   18    4   53 o   30.627   9.6995   8.8488   12.893  -3.9637   20.246   17.590   16.722   27.271   13.062   33.983   14.342 -6.711216 19.39892 
1 1 1   18    4   54 o   27.149   9.0875  -5.1483   13.746 -20.7196   20.626   7.2936   18.437   24.141   11.892   30.156   13.745 -6.014957 18.17495 
1 1 1   18    4   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    4   56 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    5    0 o   67.516   3.6143   47.106   4.7951   50.778   6.6347   43.092   6.9381   70.455   4.7524   64.576   5.4467 0.000000 0.000000 
1 1 1   18    5    1 o   68.425   2.6081   47.510   3.5540   42.756   5.0465   52.188   5.0060   64.976   3.8833   71.875   3.4825 -6.898521 5.216114 
1 1 1   18    5    2 o   41.688   3.8909   17.817   3.2409   16.767   4.5382   18.910   4.6297   40.413   5.6147   42.962   5.3881 -2.549324 7.781853 
1 1 1   18    5    3 o   67.933   2.5890   46.550   3.5124   50.064   5.1097   43.401   4.8362   70.364   3.6309   65.502   3.6916 4.861771 5.177968 
1 1 1   18    5    4 o   58.758   2.8228   34.955   3.3086   31.618   4.5979   38.539   4.7648   55.827   4.1180   61.689   3.8619 -5.861626 5.645563 
1 1 1   18    5    5 o   83.684   2.1702   70.574   3.6309   71.417   5.2136   69.780   5.0598   84.163   3.0973   83.205   3.0405 0.9577408 4.340302 
1 1 1   18    5    6 o   76.748   2.2451   59.366   3.4420   55.385   4.7975   63.589   4.9412   74.086   3.2378   79.411   3.1112 -5.325287 4.490293 
1 1 1   18    5    7 o   61.668   2.7757   38.536   3.4219   40.113   4.8712   36.999   4.8079   62.925   3.8707   60.411   3.9794 2.513779 5.551340 
1 1 1   18    5    8 o   46.491   3.5612   22.075   3.2985   24.785   4.7543   19.559   4.5801   49.282   4.8235   43.700   5.2403 5.581867 7.122345 
1 1 1   18    5    9 o   39.864   4.1874   16.408   3.3336   16.855   4.6338   15.928   4.7994   40.467   5.7254   39.261   6.1122 1.206001 8.374899 
1 1 1   18    5   10 o   27.981   5.6029   8.5015   3.2737   8.8077   4.7713   8.2291   4.5000   28.430   8.0353   27.532   7.8106 0.8981133 11.20588 
1 1 1   18    5   11 o   45.723   3.6399   21.442   3.3108   21.697   4.4752   21.134   4.9209   46.083   4.8556   45.362   5.4239 0.7204094 7.279835 
1 1 1   18    5   12 o   49.742   3.4108   25.129   3.3636   30.116   4.9527   20.860   4.5826   54.353   4.5561   45.131   5.0771 9.221889 6.821607 
1 1 1   18    5   13 o   29.188   5.4566   9.1887   3.2625   7.2684   4.4325   11.459   4.8193   26.004   7.8598   32.371   7.5712 -6.367521 10.91329 
1 1 1   18    5   14 o   34.261   5.1096   12.781   3.3932   11.719   4.8531   13.796   4.7462   32.727   7.5608   35.794   6.8752 -3.066410 10.21930 
1 1 1   18    5   15 o   65.310   2.6481   43.268   3.4554   40.840   4.8652   45.739   4.9083   63.438   3.8346   67.181   3.6530 -3.742542 5.296108 
1 1 1   18    5   16 o   50.912   3.3996   26.482   3.4384   22.541   4.7412   30.854   4.9938   46.861   5.0588   54.963   4.5429 -8.102173 6.799179 
1 1 1   18    5   17 o   55.360   3.1242   31.192   3.4541   33.228   5.0442   29.394   4.7397   57.056   4.4204   53.665   4.4160 3.391113 6.248339 
1 1 1   18    5   18 o   65.353   2.6533   43.211   3.4618   40.172   4.7451   46.670   5.0618   62.899   3.7720   67.806   3.7325 -4.906704 5.306572 
1 1 1   18    5   19 o   50.035   3.5849   25.794   3.5724   28.571   5.0693   23.054   5.0350   52.786   4.8018   47.283   5.3243 5.503143 7.169705 
1 1 1   18    5   20 o   34.527   4.9672   13.018   3.3104   14.122   4.6202   11.853   4.7455   36.204   6.6274   32.849   7.4007 3.355209 9.934469 
1 1 1   18    5   21 o   28.625   5.6984   8.9447   3.4923   11.775   5.0282   6.3069   4.8541   32.603   7.8036   24.646   8.3061 7.956411 11.39678 
1 1 1   18    5   22 o   23.995   5.7329   5.5121   3.3900   2.8920   4.6082   8.6024   5.0047   20.049   7.8755   27.940   8.3330 -7.891314 11.46573 
1 1 1   18    5   23 o   50.162   3.5161   25.917   3.5220   25.224   5.0794   26.558   4.8879   49.469   5.1339   50.854   4.8058 -1.385044 7.032269 
1 1 1   18    5   24 o   58.540   2.9169   34.966   3.4146   34.826   4.7846   35.111   4.8747   58.429   4.0944   58.650   4.1557 -0.2210655 5.833846 
1 1 1   18    5   25 o   69.518   2.6434   49.134   3.6738   51.022   5.2693   47.348   5.1248   70.822   3.7201   68.213   3.7564 2.608612 5.286755 
1 1 1   18    5   26 o   48.657   3.5866   24.356   3.4791   21.835   4.7653   27.234   5.0913   45.937   5.1869   51.377   4.9548 -5.440445 7.173129 
1 1 1   18    5   27 o   54.392   3.2883   30.367   3.5730   31.673   5.2090   29.207   4.9101   55.479   4.6945   53.305   4.6057 2.174744 6.576539 
1 1 1   18    5   28 o   43.028   4.1881   19.857   3.4289   24.312   4.8214   15.298   4.8776   48.531   4.9673   37.525   6.7445 11.00634 8.376250 
1 1 1   18    5   29 o   26.179   5.9029   7.2880   3.5552   9.6466   5.1837   5.1933   4.8851   29.297   8.4061   23.060   8.2894 6.236261 11.80584 
1 1 1   18    5   30 o   42.367   4.0849   18.737   3.4602   18.562   4.8229   18.922   4.9672   42.182   5.7167   42.552   5.8366 -0.3702316 8.169870 
1 1 1   18    5   31 o   83.149   2.3504   70.172   3.9078   72.105   5.5799   68.311   5.4746   84.277   3.3104   82.020   3.3374 2.257050 4.700744 
1 1 1   18    5   32 o   55.711   3.1715   31.903   3.5311   30.893   4.8785   33.014   5.1175   54.798   4.4513   56.624   4.5188 -1.825672 6.343038 
1 1 1   18    5   33 o   80.740   2.4063   66.269   3.8819   67.256   5.6319   65.376   5.3580   81.288   3.4642   80.193   3.3407 1.095039 4.812565 
1 1 1   18    5   34 f   56.220   3.1259   32.554   3.5078   33.291   4.8478   31.744   5.0821   56.946   4.2565   55.494   4.5790 1.451550 6.251805 
1 1 1   18    5   35 o   49.854   3.6245   25.628   3.6006   28.880   5.3017   22.844   4.9055   52.810   5.0197   46.899   5.2299 5.911156 7.249043 
1 1 1   18    5   36 o   27.579   5.7889   8.5266   3.4405   9.4695   4.7561   7.4915   4.9832   29.024   7.9585   26.134   8.4088 2.889999 11.57781 
1 1 1   18    5   37 o   74.282   2.5144   56.454   3.7158   51.922   5.3823   60.581   5.1362   71.337   3.7725   77.228   3.3254 -5.890640 5.028889 
1 1 1   18    5   38 o   51.521   3.4154   27.616   3.4980   30.166   4.8656   24.888   5.0325   54.112   4.4959   48.930   5.1426 5.181454 6.830749 
1 1 1   18    5   39 o   78.194   2.3275   62.169   3.6390   60.645   5.1502   63.689   5.1426   77.220   3.3348   79.168   3.2479 -1.948097 4.655017 
1 1 1   18    5   40 o   47.202   3.8406   23.324   3.6238   24.322   5.1511   22.347   5.0989   48.237   5.3393   46.168   5.5221 2.069168 7.681277 
1 1 1   18    5   41 o   26.333   5.8630   7.8399   3.4936   9.1688   4.8206   6.3698   5.0702   28.289   8.1028   24.377   8.4759 3.911690 11.72593 
1 1 1   18    5   42 o   34.366   5.8147   13.606   3.9616   15.453   5.6460   11.815   5.5601   36.851   7.8892   31.882   8.5442 4.969580 11.62945 
1 1 1   18    5   43 o   28.531   6.3465   9.2177   4.1003   7.1963   5.7183   11.357   5.8828   25.817   8.9989   31.246   8.9516 -5.428957 12.69297 
1 1 1   18    5   44 o   17.522   5.6620  -2.7937   4.4319  -2.5004   5.9141  -3.1693   6.6933   17.135   7.8031   17.909   8.2064 -0.7744274 11.32401 
1 1 1   18    5   45 o   25.275   7.0081   5.8156   5.2879   2.8131   8.0686   8.0761   7.0010   23.345   9.9127   27.204   9.9092 -3.858389 14.01618 
1 1 1   18    5   46 o   23.927   7.1140   3.4325   5.7774   4.4133   8.3897   2.5479   7.9675   24.805   10.295   23.050   9.8206 1.755423 14.22796 
1 1 1   18    5   47 o   33.063   7.3046   12.383   6.1020   3.4732   8.5400   21.676   8.7220   24.186   10.230   41.940   10.429 -17.75405 14.60911 
1 1 1   18    5   48 o   30.926   7.7591   11.385   6.1458   8.0890   8.7648   14.574   8.6200   27.823   10.877   34.029   11.069 -6.205929 15.51819 
1 1 1   18    5   49 o   17.103   5.8372 -10.3090   6.0147 -10.9948   8.6499  -9.6670   8.3692   17.047   8.2480   17.159   8.2622 -0.1124744 11.67449 
1 1 1   18    5   50 o   38.225   7.8777   19.057   6.3926   19.526   8.9143   18.561   9.1722   38.831   10.986   37.620   11.294 1.211300 15.75535 
1 1 1   18    5   51 o   29.681   7.8957   11.282   6.4485   13.786   9.1242   8.7832   9.1148   31.863   11.341   27.498   10.988 4.365206 15.79147 
1 1 1   18    5   52 o   32.822   9.8062   14.371   11.599   5.2837   17.630   21.307   15.401   29.135   13.337   36.509   14.380 -7.373581 19.61248 
1 1 1   18    5   53 o   28.438   9.3890   2.2131   12.993   6.1131   20.112  -0.5807   17.023   30.075   13.955   26.801   12.564 3.274248 18.77802 
1 1 1   18    5   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    5   55 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    6    0 o   30.674   7.8587   13.084   4.8975   7.8434   6.7935   18.755   7.0667   22.336   11.694   39.012   10.501 0.000000 0.000000 
1 1 1   18    6    1 o   29.296   5.5433   9.4172   3.3608   7.3499   4.7850   11.430   4.7215   26.226   8.2155   32.366   7.4445 -6.140446 11.08665 
1 1 1   18    6    2 o   41.810   4.2015   18.125   3.5020   16.955   5.0342   19.223   4.8749   40.431   6.2256   43.189   5.6437 -2.757755 8.402942 
1 1 1   18    6    3 o   54.143   3.1574   29.872   3.4185   30.568   4.8684   29.196   4.8014   54.769   4.4444   53.517   4.4858 1.252335 6.314728 
1 1 1   18    6    4 o   25.655   5.9018   6.9104   3.4721   7.3866   4.9529   6.4502   4.8686   26.330   8.3744   24.980   8.3185 1.349960 11.80370 
1 1 1   18    6    5 o   20.178   5.5844   2.7343   3.3146   4.1276   4.6990   1.3544   4.6763   21.767   8.0915   18.588   7.6987 3.179335 11.16882 
1 1 1   18    6    6 o   43.994   4.0078   20.176   3.4777   16.677   4.9702   23.533   4.8677   40.083   6.1998   47.905   5.0807 -7.821152 8.015654 
1 1 1   18    6    7 o   62.536   2.7305   39.684   3.4148   40.202   4.8705   39.182   4.7890   62.936   3.8694   62.136   3.8537 0.7998047 5.461052 
1 1 1   18    6    8 o   83.770   2.2199   70.870   3.7189   71.269   5.2947   70.481   5.2248   83.999   3.1516   83.540   3.1271 0.4588776 4.439760 
1 1 1   18    6    9 o   67.867   2.5648   46.698   3.4780   49.236   4.9355   44.195   4.9020   69.721   3.5394   66.013   3.7129 3.708298 5.129647 
1 1 1   18    6   10 o   66.548   2.6921   44.976   3.5806   46.816   5.0607   43.132   5.0668   67.932   3.7249   65.163   3.8878 2.768959 5.384208 
1 1 1   18    6   11 o   57.406   3.0436   33.608   3.4935   34.472   4.9370   32.741   4.9440   58.160   4.2443   56.652   4.3635 1.508549 6.087255 
1 1 1   18    6   12 o   25.116   5.6216   6.4508   3.3463   9.5935   4.7464   3.3449   4.7186   29.475   7.8921   20.756   8.0077 8.718834 11.24317 
1 1 1   18    6   13 o   56.631   3.1308   32.957   3.5166   37.404   4.9436   28.402   5.0034   60.613   4.0781   52.650   4.7515 7.962448 6.261594 
1 1 1   18    6   14 o   81.419   2.2453   67.026   3.6559   65.690   5.1561   68.376   5.1844   80.597   3.1987   82.241   3.1519 -1.644348 4.490687 
1 1 1   18    6   15 o   78.248   2.3967   62.021   3.7495   63.799   5.3039   60.245   5.3013   79.383   3.3407   77.112   3.4374 2.270538 4.793307 
1 1 1   18    6   16 o   72.817   2.4920   53.746   3.6255   53.404   5.0082   54.122   5.2550   72.594   3.4495   73.039   3.5974 -0.4444122 4.983984 
1 1 1   18    6   17 o   71.576   2.5873   51.787   3.6901   58.467   5.3978   45.926   5.0562   75.921   3.5549   67.232   3.7603 8.689926 5.174632 
1 1 1   18    6   18 o   72.031   2.5430   52.612   3.6610   51.531   5.0671   53.792   5.2952   71.270   3.5549   72.792   3.6372 -1.522606 5.085938 
1 1 1   18    6   19 o   67.329   2.7838   46.108   3.7333   51.941   5.3814   40.695   5.1835   71.482   3.7642   63.176   4.1024 8.306080 5.567673 
1 1 1   18    6   20 o   37.411   4.7528   14.956   3.4760   13.813   4.8780   16.136   4.9544   35.573   7.1078   39.248   6.3116 -3.675762 9.505597 
1 1 1   18    6   21 o   55.754   3.3147   32.048   3.6806   29.518   5.2932   34.416   5.1213   53.533   4.9438   57.975   4.4168 -4.441486 6.629469 
1 1 1   18    6   22 o   26.259   5.8427   7.4283   3.4737   5.7028   4.8151   9.3009   5.0163   23.686   8.2576   28.832   8.2680 -5.146357 11.68540 
1 1 1   18    6   23 o   24.662   5.9692   6.3645   3.5519   6.0273   5.1405   6.6726   4.9135   24.291   8.5260   25.032   8.3567 -0.7405415 11.93850 
1 1 1   18    6   24 o   27.309   5.7564   8.2568   3.4308   9.9722   4.8414   6.5266   4.8624   29.817   7.9648   24.800   8.3131 5.017525 11.51290 
1 1 1   18    6   25 o   41.505   4.4270   18.464   3.5530   16.171   5.1338   20.572   4.9222   38.535   6.9119   44.476   5.5335 -5.941505 8.854039 
1 1 1   18    6   26 o   35.606   5.1421   13.944   3.5401   13.037   4.9346   14.906   5.0814   34.326   7.3989   36.886   7.1430 -2.559311 10.28428 
1 1 1   18    6   27 o   30.605   5.7105   10.585   3.5952   8.3881   5.1552   12.666   5.0165   27.480   8.5112   33.731   7.6159 -6.251265 11.42109 
1 1 1   18    6   28 o   42.318   4.1712   18.812   3.5104   21.109   4.9814   16.546   4.9478   45.007   5.5340   39.629   6.2426 5.377190 8.342419 
1 1 1   18    6   29 o   55.123   3.3945   31.366   3.7371   31.898   5.4482   30.893   5.1358   55.525   4.9061   54.721   4.6927 0.8036613 6.789041 
1 1 1   18    6   30 o   89.583   2.1801   81.330   3.9046   78.390   5.4517   84.427   5.5949   87.915   3.1006   91.251   3.0657 -3.336647 4.360247 
1 1 1   18    6   31 o   41.825   5.2717   20.090   4.0700   15.911   6.5772   22.684   5.1811   37.079   8.9567   46.571   5.5626 -9.491589 10.54345 
1 1 1   18    6   32 o   31.177   5.5618   10.838   3.5666   7.2421   4.9023   14.881   5.1985   25.711   8.3470   36.643   7.3526 -10.93147 11.12356 
1 1 1   18    6   33 o   69.348   2.7797   48.968   3.8480   53.271   5.6099   45.144   5.2882   72.234   3.8831   66.462   3.9784 5.772156 5.559309 
1 1 1   18    6   34 o   52.977   3.4701   28.977   3.6706   26.769   5.1128   31.326   5.2730   50.853   5.0270   55.100   4.7849 -4.246819 6.940194 
1 1 1   18    6   35 o   22.532   5.7994   4.1538   3.6523   8.1262   5.2210   0.3470   5.1110   27.006   8.5989   18.058   7.7841 8.948332 11.59886 
1 1 1   18    6   36 o   40.957   4.4175   17.761   3.6185   17.600   5.1066   17.924   5.1282   40.765   6.2635   41.150   6.2311 -0.3846741 8.835064 
1 1 1   18    6   37 o   35.531   5.1930   14.020   3.6330   10.929   5.1358   17.116   5.1397   30.936   8.1761   40.126   6.4046 -9.189890 10.38592 
1 1 1   18    6   38 f   43.872   4.3216   20.483   3.7729   18.688   5.4179   22.172   5.2571   41.847   6.4734   45.897   5.7271 -4.049473 8.643234 
1 1 1   18    6   39 o   29.353   5.9563   9.8122   3.7730   7.0578   5.2088   12.853   5.4726   25.338   8.6042   33.368   8.2388 -8.030643 11.91262 
1 1 1   18    6   40 o   42.220   5.0080   19.540   4.1147   22.042   5.9024   17.174   5.7392   45.366   6.5053   39.073   7.6159 6.293194 10.01602 
1 1 1   18    6   41 o   47.285   4.4806   23.877   4.2155   25.926   5.8808   21.712   6.0458   49.554   5.9337   45.015   6.7153 4.539085 8.961213 
1 1 1   18    6   42 o   51.407   4.6765   28.003   4.7756   25.864   6.3214   30.846   7.2888   49.243   6.4186   53.572   6.8028 -4.328583 9.352938 
1 1 1   18    6   43 o   23.522   7.0830   2.6953   5.8997  -0.1411   9.3322   4.5834   7.6143   22.729   10.121   24.315   9.9119 -1.586866 14.16596 
1 1 1   18    6   44 o   30.942   8.1764   10.546   7.2042   16.187   9.9454   4.3185   10.450   35.583   11.889   26.301   11.228 9.282145 16.35277 
1 1 1   18    6   45 o   46.495   7.9157   27.196   7.2811   25.380   10.336   28.984   10.258   44.617   11.511   48.372   10.869 -3.754776 15.83141 
1 1 1   18    6   46 f   35.772   8.3584   16.451   7.1850   21.217   10.093   11.554   10.230   40.325   11.782   31.218   11.859 9.107296 16.71688 
1 1 1   18    6   47 o   44.393   7.5443   24.493   6.6433   27.614   9.5008   21.507   9.2928   47.559   10.280   41.227   11.045 6.331364 15.08854 
1 1 1   18    6   48 o   46.375   6.9052   26.008   6.1989   27.238   8.9614   24.879   8.5840   47.457   9.7760   45.294   9.7549 2.163448 13.81039 
1 1 1   18    6   49 o   51.014   6.3936   31.362   6.3339   36.100   9.0436   26.800   8.8738   55.894   8.0900   46.134   9.9027 9.759247 12.78718 
1 1 1   18    6   50 o   39.122   10.259   24.563   10.512   31.757   16.769   19.905   13.493   42.410   15.347   35.833   13.618 6.577408 20.51758 
1 1 1   18    6   51 o   33.718   9.9412   14.669   11.155   25.664   17.403   6.9999   14.534   38.680   15.269   28.756   12.734 9.923943 19.88247 
1 1 1   18    6   52 o   26.679   12.463   0.0000   0.0000  ?   ?    1.0123   16.389  ?   ?    26.679   12.463      ?      ? 
1 1 1   18    6   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    6   54 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    7    0 o   42.726   6.7041   21.640   4.9564   25.304   6.8632   17.646   7.1653   48.436   7.4844   37.016   11.125 0.000000 0.000000 
1 1 1   18    7    1 o   50.594   3.4759   26.277   3.5085   28.738   5.0194   23.926   4.9062   52.956   4.7392   48.232   5.0860 4.724510 6.951844 
1 1 1   18    7    2 o   30.806   5.2131   10.377   3.4858   4.6323   4.9820   15.887   4.8790   22.587   8.3444   39.026   6.2510 -16.43899 10.42613 
1 1 1   18    7    3 f   23.264   5.8509   5.2543   3.4338   4.6329   4.9103   5.8491   4.8038   22.518   8.2893   24.009   8.2596 -1.491690 11.70186 
1 1 1   18    7    4 o   40.803   4.2328   17.342   3.4461   16.169   4.9039   18.486   4.8437   39.373   6.2274   42.233   5.7346 -2.859619 8.465574 
1 1 1   18    7    5 o   49.442   3.4871   25.110   3.4474   24.918   4.9172   25.295   4.8346   49.240   4.9931   49.644   4.8693 -0.4044762 6.974287 
1 1 1   18    7    6 o   30.744   5.5186   10.489   3.4320   8.5162   4.8714   12.433   4.8358   27.830   8.2024   33.657   7.3853 -5.826622 11.03727 
1 1 1   18    7    7 o   32.288   5.3582   11.484   3.4152   13.441   4.8988   9.6336   4.7638   35.082   7.2290   29.494   7.9108 5.588530 10.71635 
1 1 1   18    7    8 o   45.919   3.7869   21.767   3.4771   22.342   4.9282   21.198   4.9066   46.539   5.2947   45.299   5.4157 1.239761 7.573898 
1 1 1   18    7    9 o   61.616   2.8925   38.779   3.5464   34.179   4.9943   43.459   5.0366   57.856   4.3162   65.377   3.8520 -7.520863 5.785075 
1 1 1   18    7   10 o   73.665   2.4652   55.015   3.6267   59.010   5.1755   51.160   5.0836   76.320   3.3906   71.010   3.5795 5.309700 4.930423 
1 1 1   18    7   11 o   74.536   2.4590   56.325   3.6654   56.213   5.1553   56.439   5.2126   74.466   3.4615   74.606   3.4935 -0.1398010 4.917945 
1 1 1   18    7   12 o   55.397   3.2277   31.466   3.5674   28.912   5.0341   34.042   5.0561   53.084   4.7416   57.709   4.3807 -4.624714 6.455461 
1 1 1   18    7   13 f   38.013   4.7778   15.452   3.5364   13.511   4.9439   17.485   5.0606   35.114   7.2839   40.911   6.1849 -5.796478 9.555508 
1 1 1   18    7   14 o   27.644   5.8188   8.3996   3.5301   10.475   4.9515   6.2545   5.0343   30.655   7.9942   24.634   8.4573 6.020706 11.63756 
1 1 1   18    7   15 o   26.466   5.8853   7.5857   3.5099   9.0226   4.9797   6.1671   4.9479   28.487   8.2604   24.446   8.3852 4.041040 11.77052 
1 1 1   18    7   16 o   27.580   5.9595   8.4070   3.5903   8.8353   5.0982   7.9857   5.0568   28.195   8.4109   26.966   8.4452 1.229244 11.91905 
1 1 1   18    7   17 o   24.640   5.9487   6.2925   3.5470   5.1162   5.0348   7.4516   4.9979   23.104   8.4045   26.176   8.4211 -3.072323 11.89749 
1 1 1   18    7   18 o   18.445   5.5444   0.7760   3.5790   0.4128   5.1167   1.1239   5.0080   18.205   7.8167   18.684   7.8651 -0.4785252 11.08878 
1 1 1   18    7   19 o   21.443   5.5017   2.4114   3.6177  -3.7239   5.1129   8.5624   5.1194   15.161   7.0353   27.725   8.4604 -12.56408 11.00333 
1 1 1   18    7   20 o   56.133   3.2783   32.373   3.6789   33.272   5.2950   31.535   5.1151   56.879   4.6546   55.387   4.6176 1.491997 6.556526 
1 1 1   18    7   21 o   41.715   4.3952   18.301   3.6606   17.276   5.2091   19.301   5.1453   40.490   6.4326   42.941   5.9911 -2.451866 8.790419 
1 1 1   18    7   22 o   79.009   2.4637   63.361   3.8917   65.370   5.5913   61.473   5.4200   80.222   3.4849   77.795   3.4835 2.427361 4.927420 
1 1 1   18    7   23 o   40.443   4.4858   17.218   3.6266   16.488   5.0831   17.974   5.1756   39.544   6.4271   41.342   6.2594 -1.798008 8.971530 
1 1 1   18    7   24 o   36.162   5.1032   14.278   3.6167   17.486   5.1935   11.258   5.0395   40.702   6.3798   31.621   7.9668 9.081638 10.20643 
1 1 1   18    7   25 o   25.735   5.9171   7.2103   3.5271   8.4715   4.9543   5.9142   5.0225   27.495   8.3094   23.975   8.4264 3.519384 11.83426 
1 1 1   18    7   26 o   24.777   6.0107   6.4843   3.6186   5.3653   5.1468   7.5782   5.0887   23.346   8.4970   26.208   8.5038 -2.862862 12.02138 
1 1 1   18    7   27 o   31.730   5.5946   11.419   3.5505   12.674   4.9979   10.140   5.0448   33.600   7.6124   29.859   8.2004 3.741087 11.18912 
1 1 1   18    7   28 o   35.158   5.2066   13.769   3.6426   19.290   5.2252   8.5495   5.0807   42.759   6.1100   27.557   8.4321 15.20196 10.41311 
1 1 1   18    7   29 o   72.490   2.5984   53.557   3.7633   56.796   5.3648   50.418   5.2804   74.679   3.5919   70.302   3.7556 4.377151 5.196733 
1 1 1   18    7   30 o   38.675   4.8610   16.125   3.6566   18.967   5.3101   13.562   5.0426   42.414   6.2597   34.936   7.4387 7.478794 9.722043 
1 1 1   18    7   31 o   64.976   2.9681   43.238   3.8522   46.228   5.5072   40.374   5.3902   67.211   4.0970   62.740   4.2956 4.470768 5.936128 
1 1 1   18    7   32 o   57.556   3.2676   34.168   3.7459   30.322   5.2385   38.192   5.3585   54.158   4.8363   60.955   4.3955 -6.797398 6.535284 
1 1 1   18    7   33 o   49.809   3.9008   26.228   3.8196   21.074   5.4344   31.260   5.3695   44.683   6.0811   54.934   4.8872 -10.25161 7.801594 
1 1 1   18    7   34 o   25.837   6.0322   7.2058   3.7206   9.5141   5.2348   4.8494   5.2892   28.885   8.4996   22.788   8.5619 6.096416 12.06440 
1 1 1   18    7   35 o   36.578   5.2965   14.862   3.8101   17.977   5.4395   11.860   5.3387   41.001   6.6333   32.155   8.2590 8.845905 10.59297 
1 1 1   18    7   36 o   74.865   3.0818   59.602   4.4446   49.207   6.8841   67.032   5.8202   68.725   5.0085   81.006   3.5924 -12.28137 6.163643 
1 1 1   18    7   37 o   58.261   3.4709   35.341   4.0395   37.591   5.7537   33.155   5.6726   60.148   4.7829   56.375   5.0311 3.772789 6.941809 
1 1 1   18    7   38 o   43.544   4.7942   20.383   4.1735   19.895   5.9280   20.864   5.8768   42.974   6.8972   44.115   6.6608 -1.140884 9.588405 
1 1 1   18    7   39 o   42.123   5.2402   19.501   4.3116   17.806   6.0242   21.281   6.1737   39.776   7.8523   44.471   6.9412 -4.695782 10.48038 
1 1 1   18    7   40 o   34.581   7.0421   14.389   5.1444   15.618   7.3343   13.199   7.2176   36.023   9.8853   33.139   10.032 2.883934 14.08421 
1 1 1   18    7   41 o   34.190   6.7924   14.030   5.1669   19.894   7.2460   7.9640   7.3699   41.148   9.0499   27.233   10.131 13.91506 13.58474 
1 1 1   18    7   42 o   22.616   6.9673  -0.4255   6.2503  -6.6167   8.7932   5.8970   8.8860   18.942   8.9136   26.290   10.711 -7.347540 13.93456 
1 1 1   18    7   43 f   64.781   5.0437   45.727   6.5250   49.136   9.3694   42.517   9.0923   67.248   6.9663   62.314   7.2955 4.933208 10.08734 
1 1 1   18    7   44 o   29.513   7.6166   8.8601   6.2343   16.182   9.2087   2.6651   8.4706   35.542   11.430   23.484   10.069 12.05836 15.23317 
1 1 1   18    7   45 o   53.760   5.9980   32.603   6.2669   38.198   9.3418   28.024   8.4504   58.513   7.9826   49.007   8.9544 9.506176 11.99596 
1 1 1   18    7   46 o   33.424   7.3548   12.476   6.1147   23.268   9.1804   3.8707   8.1978   42.894   10.720   23.954   10.072 18.93934 14.70957 
1 1 1   18    7   47 o   34.749   7.9308   16.465   6.2981   15.342   9.2339   17.443   8.6122   33.494   11.456   36.005   10.970 -2.510258 15.86164 
1 1 1   18    7   48 o   22.591   7.5909  -9.6591   9.9481 -27.5060   15.762   2.1580   12.825   19.654   9.8072   25.527   11.589 -5.872858 15.18177 
1 1 1   18    7   49 o   28.186   8.9143   5.5969   10.215   7.1267   15.828   4.5049   13.373   29.280   13.105   27.091   12.088 2.189211 17.82862 
1 1 1   18    7   50 o   30.744   9.5128   9.8307   11.030   21.160   17.537   2.4163   14.187   35.301   14.782   26.187   11.978 9.114288 19.02567 
1 1 1   18    7   51 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    7   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    8    0 o   51.206   5.4176   28.286   5.0329   21.972   6.7119   36.395   7.6069   43.925   8.5538   58.486   6.6508 0.000000 0.000000 
1 1 1   18    8    1 o   76.940   2.3782   59.994   3.6590   61.415   5.2214   58.623   5.1290   77.838   3.3540   76.042   3.3725 1.795609 4.756372 
1 1 1   18    8    2 o   51.624   3.4771   27.577   3.5573   23.385   5.0253   31.787   5.0363   47.556   5.2835   55.691   4.5217 -8.134663 6.954196 
1 1 1   18    8    3 o   55.896   3.1462   31.989   3.5151   32.284   5.0699   31.717   4.8778   56.124   4.5167   55.668   4.3811 0.4554710 6.292445 
1 1 1   18    8    4 o   53.888   3.3235   29.852   3.5672   26.533   4.9957   33.304   5.0953   50.760   4.9208   57.015   4.4684 -6.254490 6.646922 
1 1 1   18    8    5 o   55.590   3.1829   31.674   3.5360   31.788   5.1051   31.568   4.9024   55.661   4.5859   55.519   4.4151 0.1416512 6.365763 
1 1 1   18    8    6 o   67.463   2.6961   46.326   3.6372   45.236   5.1003   47.454   5.1883   66.651   3.8261   68.274   3.7996 -1.622772 5.392241 
1 1 1   18    8    7 o   54.699   3.2441   30.716   3.5460   32.365   5.0450   29.106   4.9853   56.180   4.4900   53.219   4.6838 2.961609 6.488286 
1 1 1   18    8    8 o   77.877   2.3674   61.461   3.6825   57.197   5.1314   65.988   5.2877   75.071   3.4177   80.682   3.2769 -5.610664 4.734821 
1 1 1   18    8    9 o   57.140   3.3687   33.736   3.8215   32.374   5.6879   34.856   5.1596   55.974   5.0808   58.307   4.4245 -2.333233 6.737301 
1 1 1   18    8   10 o   49.098   3.5759   24.909   3.5079   26.371   4.9964   23.488   4.9262   50.554   4.9416   47.641   5.1700 2.912651 7.151847 
1 1 1   18    8   11 o   29.542   5.7344   9.7864   3.5559   12.111   5.0249   7.4544   5.0327   32.927   7.7502   26.156   8.4540 6.771421 11.46887 
1 1 1   18    8   12 o   22.096   5.8501   4.4004   3.4861   4.3874   4.9457   4.4132   4.9145   22.096   8.2837   22.097   8.2628 -0.1447678E-02 11.70019 
1 1 1   18    8   13 o   21.852   5.6756   3.5630   3.5427   7.6318   5.0483  -0.3853   4.9729   26.406   8.4603   17.297   7.5679 9.109058 11.35119 
1 1 1   18    8   14 o   33.295   5.4442   12.370   3.5549   12.666   4.9598   12.057   5.0977   33.771   7.5366   32.819   7.8586 0.9513855 10.88843 
1 1 1   18    8   15 o   53.434   3.3752   29.376   3.6042   31.029   5.1639   27.805   5.0329   54.922   4.7011   51.945   4.8444 2.976456 6.750477 
1 1 1   18    8   16 o   56.449   3.1957   32.701   3.6060   34.146   5.1403   31.301   5.0599   57.697   4.4546   55.201   4.5832 2.495880 6.391299 
1 1 1   18    8   17 o   39.656   4.7195   16.872   3.6541   15.783   5.1886   17.944   5.1471   37.986   7.0931   41.325   6.2276 -3.338940 9.439033 
1 1 1   18    8   18 o   47.336   3.8332   23.381   3.6029   20.263   5.0932   26.504   5.0973   44.041   5.7823   50.631   5.0338 -6.590069 7.666420 
1 1 1   18    8   19 o   48.916   3.7557   24.842   3.6498   28.725   5.2669   21.255   5.0623   52.697   4.9973   45.136   5.6079 7.561573 7.511441 
1 1 1   18    8   20 o   32.677   5.5921   12.049   3.6191   12.441   5.0649   11.640   5.1733   33.289   7.7460   32.065   8.0677 1.224308 11.18426 
1 1 1   18    8   21 o   20.267   5.7921   2.6474   3.6387   2.7440   5.1990   2.5547   5.0944   20.432   8.2430   20.103   8.1393 0.3285007 11.58421 
1 1 1   18    8   22 o   27.087   5.9732   8.1833   3.6126   9.4708   5.1403   6.9269   5.0782   28.874   8.3990   25.299   8.4956 3.574774 11.94648 
1 1 1   18    8   23 o   21.863   5.6812   3.2042   3.6557   8.3424   5.2628  -1.5867   5.0819   27.272   8.6281   16.453   7.3933 10.81938 11.36243 
1 1 1   18    8   24 o   18.871   5.5326   0.5909   3.6335  -2.8944   5.0364   4.3741   5.2471   15.490   7.1065   22.251   8.4815 -6.760991 11.06516 
1 1 1   18    8   25 o   25.598   5.9951   6.8682   3.7187   9.7107   5.2854   4.0816   5.2331   29.267   8.5178   21.930   8.4387 7.336714 11.99017 
1 1 1   18    8   26 o   42.381   4.3350   18.926   3.6633   20.559   5.1835   17.297   5.1780   44.305   5.8498   40.458   6.3992 3.846470 8.670096 
1 1 1   18    8   27 o   79.818   2.5249   64.902   4.0227   63.686   5.8423   65.997   5.5472   79.058   3.6950   80.578   3.4421 -1.520462 5.049847 
1 1 1   18    8   28 o   54.115   3.5618   30.347   3.8543   30.406   5.4993   30.291   5.4036   54.150   5.0779   54.079   4.9961 0.7129288E-01 7.123579 
1 1 1   18    8   29 o   51.426   3.8684   27.784   3.9084   34.146   5.6000   21.741   5.4574   57.428   4.8757   45.424   6.0071 12.00394 7.736753 
1 1 1   18    8   30 o   57.834   3.5147   34.688   4.0449   39.369   5.8210   30.317   5.6248   61.710   4.7164   53.958   5.2122 7.752018 7.029340 
1 1 1   18    8   31 o   53.361   3.7312   29.760   3.9720   31.686   5.5729   27.772   5.6628   55.213   5.0467   51.508   5.4970 3.704422 7.462306 
1 1 1   18    8   32 o   26.469   6.0904   7.5011   3.9086   11.207   5.5561   3.8704   5.4996   31.110   8.6318   21.828   8.5943 9.282085 12.18072 
1 1 1   18    8   33 o   24.548   6.1486   6.0882   3.8823   3.5588   5.3808   8.8349   5.6071   21.320   8.4671   27.775   8.9180 -6.454237 12.29727 
1 1 1   18    8   34 o   37.233   5.5954   15.782   4.0401   16.071   5.8006   15.509   5.6304   37.544   7.9666   36.922   7.8592 0.6219025 11.19080 
1 1 1   18    8   35 o   26.457   6.2794   7.4865   4.1186   3.9977   5.8699   10.870   5.7803   22.329   8.8512   30.585   8.9096 -8.255852 12.55884 
1 1 1   18    8   36 o   48.088   4.7904   25.490   4.3310   18.505   6.1416   32.400   6.1085   40.565   7.8503   55.611   5.4921 -15.04684 9.580788 
1 1 1   18    8   37 o   58.125   4.0032   35.646   4.6432   37.107   6.4534   34.079   6.6858   59.482   5.4246   56.768   5.8887 2.714096 8.006477 
1 1 1   18    8   38 o   47.055   5.4814   24.891   4.8918   32.619   7.0619   17.761   6.7827   55.184   6.3985   38.926   8.9018 16.25778 10.96281 
1 1 1   18    8   39 o   50.918   5.5443   29.229   5.4270   31.661   7.3444   26.304   8.0545   54.142   6.7826   47.694   8.7723 6.447613 11.08855 
1 1 1   18    8   40 o   36.206   7.4705   16.189   5.8000   19.122   8.3172   13.413   8.0922   39.382   10.403   33.030   10.724 6.351692 14.94107 
1 1 1   18    8   41 o   43.885   6.9651   23.582   5.9992   19.013   8.6502   27.816   8.3273   38.898   10.763   48.873   8.8440 -9.975048 13.93013 
1 1 1   18    8   42 o   28.752   7.6605   8.7818   6.0567   12.439   9.0977   5.8710   8.1168   31.870   11.327   25.633   10.317 6.236740 15.32092 
1 1 1   18    8   43 o   28.619   7.7543   8.9954   6.1931   9.2758   9.2975   8.7719   8.3033   29.019   11.231   28.220   10.695 0.7987270 15.50864 
1 1 1   18    8   44 o   45.140   7.0871   25.112   6.1921   28.323   9.4781   22.721   8.1787   47.463   10.275   42.816   9.7639 4.647190 14.17412 
1 1 1   18    8   45 o   36.732   9.5346   20.992   9.0824   22.128   14.714   20.292   11.544   36.709   14.145   36.755   12.789 -0.4600143E-01 19.06915 
1 1 1   18    8   46 f   41.336   9.1451   22.429   9.2154   42.500   14.707   9.4556   11.825   53.616   13.671   29.055   12.151 24.56122 18.29017 
1 1 1   18    8   47 o   23.515   7.8334  -6.0699   9.3673   3.5861   14.500 -12.9856   12.272   27.121   12.315   19.909   9.6840 7.212214 15.66672 
1 1 1   18    8   48 o   34.462   13.418   0.0000   0.0000  ?   ?    18.618   13.313  ?   ?    34.462   13.418      ?      ? 
1 1 1   18    8   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    9    0 o   23.115   8.3256   8.2764   4.9254   5.7027   6.6768   11.349   7.2953   19.465   11.105   26.766   12.408 0.000000 0.000000 
1 1 1   18    9    1 o   50.612   3.4263   26.404   3.4666   26.092   4.9597   26.701   4.8472   50.294   4.9308   50.930   4.7586 -0.6366425 6.852533 
1 1 1   18    9    2 o   45.894   3.8272   21.855   3.5099   21.678   4.8568   22.049   5.0782   45.731   5.3102   46.057   5.5129 -0.3262253 7.654471 
1 1 1   18    9    3 o   35.590   4.9346   13.619   3.4393   16.574   5.0387   11.041   4.7060   39.685   6.3484   31.494   7.5564 8.190716 9.869252 
1 1 1   18    9    4 o   71.230   2.5346   51.606   3.6055   51.967   4.9762   51.206   5.2313   71.527   3.4786   70.933   3.6875 0.5939178 5.069283 
1 1 1   18    9    5 o   47.129   4.1297   23.908   3.7346   19.996   5.8592   26.585   4.8468   43.446   6.7431   50.812   4.7694 -7.365932 8.259320 
1 1 1   18    9    6 o   79.985   2.2834   64.850   3.6503   64.788   5.0682   64.916   5.2618   79.966   3.1690   80.005   3.2884 -0.3887939E-01 4.566864 
1 1 1   18    9    7 o   65.045   2.8099   43.157   3.6464   47.394   5.2397   39.179   5.0777   68.181   3.8425   61.908   4.1010 6.272717 5.619899 
1 1 1   18    9    8 o   54.507   3.1052   30.471   3.3848   30.154   4.7462   30.799   4.8284   54.224   4.3765   54.791   4.4062 -0.5669937 6.210356 
1 1 1   18    9    9 o   37.072   4.9151   14.910   3.5529   17.005   5.0429   12.846   5.0064   40.180   6.2754   33.963   7.5665 6.216770 9.830150 
1 1 1   18    9   10 o   40.980   4.2981   18.228   3.3198   22.847   4.6495   13.424   4.7418   47.016   4.9446   34.945   7.0317 12.07025 8.596120 
1 1 1   18    9   11 o   45.478   3.8685   21.537   3.4700   26.389   5.0417   17.170   4.7833   50.497   4.9920   40.459   5.9112 10.03828 7.737095 
1 1 1   18    9   12 o   36.576   5.1616   13.358   3.7114   6.7910   4.6791   24.500   6.0945   25.011   8.1549   48.142   6.3298 -23.13133 10.32323 
1 1 1   18    9   13 o   50.398   3.4541   26.182   3.4749   28.396   5.0850   24.242   4.7596   52.401   4.8520   48.395   4.9175 4.006207 6.908230 
1 1 1   18    9   14 o   50.246   3.4119   26.098   3.4274   25.121   4.7939   27.120   4.9020   49.270   4.8649   51.221   4.7851 -1.950932 6.823787 
1 1 1   18    9   15 o   62.060   2.9618   39.540   3.6725   37.530   5.1921   41.552   5.1953   60.440   4.2953   63.679   4.0792 -3.239876 5.923666 
1 1 1   18    9   16 f   38.789   4.4084   15.919   3.4191   15.571   4.8445   16.264   4.8261   38.338   6.3181   39.240   6.1495 -0.9015617 8.816722 
1 1 1   18    9   17 o   47.524   3.7755   23.828   3.5302   19.466   5.0635   27.953   4.9242   43.032   5.8834   52.016   4.7333 -8.983822 7.551052 
1 1 1   18    9   18 o   42.568   4.3486   19.411   3.5444   15.245   4.9404   23.829   5.0880   37.294   6.8821   47.841   5.3175 -10.54781 8.697119 
1 1 1   18    9   19 o   56.971   3.1501   33.441   3.5703   29.375   5.0175   37.611   5.0814   53.366   4.7010   60.575   4.1943 -7.208153 6.300140 
1 1 1   18    9   20 o   24.310   5.8502   6.1280   3.4988   4.0234   5.0518   8.0683   4.8505   21.702   8.3075   26.919   8.2393 -5.216751 11.70050 
1 1 1   18    9   21 o   51.679   3.4503   27.605   3.5509   24.462   4.9686   30.885   5.0765   48.590   5.1128   54.768   4.6345 -6.178135 6.900652 
1 1 1   18    9   22 o   71.899   2.6731   52.882   3.8261   47.169   5.4143   58.580   5.4075   67.930   3.9852   75.868   3.5638 -7.937355 5.346248 
1 1 1   18    9   23 o   33.624   5.4020   12.672   3.5568   11.485   4.9974   13.890   5.0635   31.905   7.8702   35.342   7.4018 -3.437111 10.80396 
1 1 1   18    9   24 o   37.408   5.1754   15.446   3.7238   16.374   5.5207   14.672   5.0440   38.393   7.4558   36.423   7.1798 1.969852 10.35081 
1 1 1   18    9   25 o   30.384   5.8295   10.534   3.6322   10.683   5.1300   10.384   5.1434   30.603   8.2096   30.164   8.2785 0.4391537 11.65891 
1 1 1   18    9   26 o   37.464   5.4181   15.831   3.9140   14.498   5.7347   16.994   5.3551   35.672   8.2042   39.257   7.0792 -3.585503 10.83623 
1 1 1   18    9   27 f   23.980   6.1006   5.7225   3.8179   7.7359   5.3474   3.6288   5.4529   26.397   8.7179   21.563   8.5363 4.833233 12.20120 
1 1 1   18    9   28 o   15.461   5.0657  -5.8469   3.9473   0.2714   5.6542 -11.6639   5.5132   18.695   8.1246   12.227   6.0526 6.468378 10.13132 
1 1 1   18    9   29 f   25.838   5.9486   6.4508   4.0002   12.487   5.7639   0.8416   5.5562   32.701   8.6704   18.976   8.1466 13.72429 11.89715 
1 1 1   18    9   30 o   64.317   3.2083   42.745   4.1180   46.771   5.9391   39.017   5.7149   67.287   4.4132   61.346   4.6580 5.941307 6.416624 
1 1 1   18    9   31 o   54.528   4.0002   31.133   4.3348   36.242   6.3414   26.652   5.9391   58.833   5.3893   50.222   5.9128 8.610447 8.000370 
1 1 1   18    9   32 o   41.098   5.5225   18.961   4.3749   18.743   6.1711   19.181   6.2031   40.844   7.8340   41.352   7.7859 -0.5084686 11.04494 
1 1 1   18    9   33 o   43.745   5.5300   21.260   4.7093   24.701   6.8221   18.128   6.5088   47.756   7.1426   39.734   8.4443 8.021896 11.05999 
1 1 1   18    9   34 o   30.611   6.0748   10.188   4.8692   19.574   6.6223  -0.8595   7.1841   41.327   8.3043   19.895   8.8687 21.43210 12.14967 
1 1 1   18    9   35 o   21.355   6.3592  -0.4806   5.2192  -8.7577   7.5552   7.0748   7.2184   16.444   7.9011   26.266   9.9665 -9.821974 12.71847 
1 1 1   18    9   36 o   29.424   7.1693   9.9255   5.3431   5.7947   7.8442   13.501   7.2980   25.495   10.191   33.352   10.086 -7.856863 14.33865 
1 1 1   18    9   37 o   21.333   6.7178  -0.9385   5.8413   2.4854   8.5852  -3.8898   7.9708   23.531   10.115   19.135   8.8430 4.396141 13.43554 
1 1 1   18    9   38 o   41.644   7.1121   21.046   5.8548   23.952   8.6651   18.604   7.9418   44.387   10.001   38.901   10.115 5.485718 14.22412 
1 1 1   18    9   39 o   24.394   7.0881   3.3960   5.7436   8.8075   8.5642  -1.0275   7.7431   28.402   10.833   20.385   9.1440 8.016981 14.17620 
1 1 1   18    9   40 o   26.727   7.2242   5.6221   5.8393   13.525   8.6923  -0.8782   7.8831   32.864   11.115   20.589   9.2310 12.27534 14.44835 
1 1 1   18    9   41 o   30.678   7.5693   11.033   6.0276   17.772   8.9262   5.3852   8.1721   36.568   11.174   24.787   10.214 11.78168 15.13853 
1 1 1   18    9   42 o   36.449   9.3914   20.577   8.8801   19.892   13.980   21.040   11.498   35.453   13.762   37.445   12.783 -1.991829 18.78278 
1 1 1   18    9   43 o   52.897   8.9227   40.236   9.3708   34.126   14.240   44.902   12.445   46.922   14.069   58.872   10.978 -11.94985 17.84541 
1 1 1   18    9   44 o   28.230   8.7568   6.8623   9.5610   3.4853   14.354   9.5557   12.819   27.066   12.279   29.395   12.488 -2.328566 17.51363 
1 1 1   18    9   45 o   28.003   8.8618   6.5692   10.126   8.0276   15.588   5.5045   13.319   28.965   12.984   27.041   12.064 1.924559 17.72362 
1 1 1   18    9   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18    9   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   10    0 o   44.818   6.5239   23.438   5.1537   24.557   7.1595   22.235   7.4245   46.604   8.4697   43.032   9.9250 0.000000 0.000000 
1 1 1   18   10    1 o   47.421   3.7081   23.596   3.4342   29.819   4.9254   17.710   4.7908   53.779   4.5793   41.063   5.8335 12.71677 7.416168 
1 1 1   18   10    2 o   41.002   4.5337   18.138   3.6047   19.878   5.0065   16.265   5.1944   43.535   5.7500   38.468   7.0112 5.066341 9.067467 
1 1 1   18   10    3 o   44.522   3.9967   20.774   3.5289   24.238   5.0713   17.523   4.9138   48.260   5.2541   40.784   6.0241 7.475471 7.993476 
1 1 1   18   10    4 o   57.798   3.1093   34.368   3.5918   34.790   5.0093   33.921   5.1528   58.197   4.3038   57.399   4.4886 0.7982483 6.218513 
1 1 1   18   10    5 o   41.200   4.4873   17.992   3.6927   17.151   5.2548   18.812   5.1903   40.177   6.5396   42.222   6.1464 -2.045593 8.974666 
1 1 1   18   10    6 o   27.599   5.5468   8.4023   3.4371   12.422   4.8412   4.3170   4.8806   33.351   7.4481   21.848   8.2214 11.50358 11.09350 
1 1 1   18   10    7 o   28.713   5.8798   9.2366   3.6852   12.139   5.2432   6.4026   5.1808   32.736   8.0530   24.689   8.5695 8.046494 11.75955 
1 1 1   18   10    8 o   21.555   5.7849   4.0223   3.4637   5.0257   4.8339   2.9634   4.9656   22.706   8.2375   20.404   8.1242 2.302250 11.56979 
1 1 1   18   10    9 o   22.928   5.8253   4.8361   3.6042   1.5667   5.2400   7.7718   4.9654   19.366   8.0931   26.490   8.3808 -7.123657 11.65056 
1 1 1   18   10   10 o   16.542   5.2245  -1.7116   3.5583  -3.4939   4.8477   0.3703   5.2394   14.781   6.8559   18.302   7.8854 -3.521112 10.44902 
1 1 1   18   10   11 o   27.096   5.7754   7.8908   3.5555   11.520   5.1509   4.5880   4.9140   31.934   8.0595   22.258   8.2744 9.676535 11.55083 
1 1 1   18   10   12 o   22.965   5.8527   4.9593   3.5325   7.1362   5.0016   2.7926   4.9899   25.647   8.4313   20.282   8.1198 5.364426 11.70549 
1 1 1   18   10   13 o   45.028   4.0905   21.203   3.6823   20.389   5.1491   22.054   5.2680   44.127   5.8345   45.929   5.7349 -1.801769 8.181086 
1 1 1   18   10   14 f   34.279   5.3627   13.159   3.5805   12.194   5.1837   14.040   4.9516   32.888   7.9558   35.670   7.1931 -2.781456 10.72549 
1 1 1   18   10   15 o   35.610   5.0584   14.262   3.5403   8.0100   4.9892   20.604   5.0246   26.827   8.3859   44.393   5.6593 -17.56603 10.11686 
1 1 1   18   10   16 o   42.837   4.4183   19.377   3.7840   19.975   5.4349   18.814   5.2716   43.478   6.2503   42.196   6.2465 1.281292 8.836566 
1 1 1   18   10   17 o   46.175   3.9030   22.380   3.5850   24.527   5.0165   20.138   5.1253   48.573   5.1638   43.777   5.8538 4.796368 7.805944 
1 1 1   18   10   18 f   45.573   4.0528   21.631   3.6797   24.165   5.4806   19.550   4.9654   47.993   5.7097   43.152   5.7533 4.841133 8.105690 
1 1 1   18   10   19 o   35.122   5.2776   13.775   3.5911   13.180   4.9572   14.432   5.2091   34.319   7.4321   35.925   7.4952 -1.606815 10.55529 
1 1 1   18   10   20 o   56.502   3.4590   33.165   3.8972   30.421   5.5246   35.884   5.4985   54.080   5.1078   58.924   4.6658 -4.843735 6.918048 
1 1 1   18   10   21 o   28.842   6.0024   9.5004   3.6925   9.1322   5.1406   9.8930   5.3074   28.312   8.4457   29.371   8.5315 -1.058329 12.00485 
1 1 1   18   10   22 o   47.935   4.0255   24.115   3.8535   25.524   5.6377   22.879   5.2794   49.232   5.7256   46.638   5.6600 2.594200 8.050979 
1 1 1   18   10   23 o   55.806   3.4826   32.412   3.8867   32.118   5.5089   32.704   5.4845   55.538   4.9596   56.073   4.8905 -0.5346031 6.965220 
1 1 1   18   10   24 o   52.123   3.8544   28.565   4.0093   26.333   5.6396   30.845   5.7010   49.973   5.6426   54.272   5.2523 -4.299366 7.708798 
1 1 1   18   10   25 o   49.344   4.2972   25.776   4.1764   31.987   6.1097   20.329   5.7219   55.153   5.5389   43.535   6.5716 11.61733 8.594453 
1 1 1   18   10   26 o   43.701   4.9981   21.250   4.1120   14.718   5.7768   27.959   5.8546   35.851   8.2266   51.550   5.6785 -15.69918 9.996113 
1 1 1   18   10   27 o   57.231   3.9388   34.651   4.4603   31.459   6.5893   37.351   6.0597   54.542   6.0406   59.920   5.0565 -5.378067 7.877635 
1 1 1   18   10   28 o   33.351   6.3545   13.007   4.3366   13.698   6.1547   12.326   6.1113   34.256   8.9031   32.447   9.0693 1.809746 12.70895 
1 1 1   18   10   29 o   43.066   5.6785   20.922   4.7662   19.490   6.9566   22.189   6.5432   40.982   8.7451   45.151   7.2459 -4.168724 11.35694 
1 1 1   18   10   30 o   51.595   4.7933   28.747   4.9458   28.798   7.0439   28.699   6.9459   51.614   6.8236   51.576   6.7337 0.3833389E-01 9.586625 
1 1 1   18   10   31 o   28.541   6.9036   9.1008   5.0922   13.402   6.8806   3.8918   7.5719   33.375   9.7201   23.706   9.8061 9.669310 13.80727 
1 1 1   18   10   32 o   60.812   4.8334   39.633   5.8363   46.785   8.6719   33.711   7.8908   65.954   6.5741   55.669   7.0872 10.28527 9.666861 
1 1 1   18   10   33 o   41.765   6.6152   20.471   5.6044   28.061   8.1917   13.792   7.6843   50.046   8.1841   33.483   10.395 16.56337 13.23044 
1 1 1   18   10   34 o   31.066   7.6599   11.609   5.8812   9.7546   8.2104   13.564   8.4284   29.136   10.719   32.997   10.945 -3.861275 15.31986 
1 1 1   18   10   35 o   29.202   7.6794   9.3218   6.0641   12.925   8.9784   6.2990   8.2232   32.338   11.276   26.066   10.428 6.272243 15.35886 
1 1 1   18   10   36 o   48.608   6.5574   27.334   6.1802   37.508   9.2615   19.167   8.2980   57.925   7.9944   39.292   10.396 18.63348 13.11470 
1 1 1   18   10   37 o   19.810   6.4942  -4.1337   6.1658  -1.6354   9.0910  -6.2619   8.3905   21.285   9.6880   18.335   8.6509 2.950348 12.98834 
1 1 1   18   10   38 o   23.915   7.8477  -1.5951   8.9160   0.4497   13.446  -3.1997   11.911   25.161   11.572   22.669   10.604 2.492384 15.69541 
1 1 1   18   10   39 f   29.024   8.7944   8.2629   9.1475   14.974   13.906   3.1443   12.145   32.497   13.346   25.551   11.457 6.945997 17.58882 
1 1 1   18   10   40 o   21.833   7.4216  -9.6528   9.4091  -9.6491   13.967  -9.6558   12.732   22.331   10.733   21.336   10.253 0.9957447 14.84321 
1 1 1   18   10   41 o   26.670   8.4837   3.2296   9.5194   8.9151   14.047  -1.5995   12.946   29.258   12.761   24.082   11.183 5.175625 16.96733 
1 1 1   18   10   42 o   27.379   8.7198   5.6262   10.022   6.6730   14.801   4.7398   13.620   28.028   12.605   26.731   12.052 1.296480 17.43954 
1 1 1   18   10   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   10   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   11    0 o   32.980   8.2373   15.678   5.4099   21.285   7.6343   10.022   7.6674   41.372   10.696   24.589   12.530 0.000000 0.000000 
1 1 1   18   11    1 o   29.105   5.9056   9.5863   3.6612   7.6437   5.1125   11.631   5.2455   26.270   8.5236   31.941   8.1764 -5.670368 11.81130 
1 1 1   18   11    2 o   30.297   5.9701   10.511   3.7555   10.055   5.3949   10.940   5.2311   29.646   8.5983   30.948   8.2848 -1.301476 11.94019 
1 1 1   18   11    3 o   43.256   4.3723   19.827   3.7725   20.493   5.2131   19.095   5.4660   44.122   5.9076   42.389   6.4475 1.733894 8.744686 
1 1 1   18   11    4 o   41.366   4.7927   18.264   3.9584   17.689   5.4134   18.925   5.8029   40.719   6.6473   42.013   6.9060 -1.294319 9.585408 
1 1 1   18   11    5 o   46.869   4.0925   23.100   3.8247   25.288   5.4464   20.970   5.3723   49.156   5.5399   44.582   6.0252 4.574093 8.184932 
1 1 1   18   11    6 o   24.670   6.0910   6.3556   3.7261   7.6186   5.2875   5.1097   5.2517   26.267   8.6690   23.072   8.5586 3.195614 12.18199 
1 1 1   18   11    7 o   27.852   6.1066   8.7173   3.7527   9.8510   5.4934   7.7252   5.1387   29.335   8.7266   26.369   8.5445 2.965527 12.21318 
1 1 1   18   11    8 o   21.317   5.9545   3.5094   3.7444   3.1078   5.1728   3.9514   5.4271   20.734   8.2805   21.899   8.5591 -1.165421 11.90902 
1 1 1   18   11    9 o   34.335   5.6995   13.430   3.8465   12.992   5.5801   13.826   5.3096   33.672   8.3228   34.998   7.7889 -1.326420 11.39894 
1 1 1   18   11   10 o   18.521   5.5591   0.5110   3.6843   3.0707   5.2124  -2.0448   5.2084   20.728   8.2985   16.315   7.3993 4.412922 11.11819 
1 1 1   18   11   11 o   35.466   5.5813   14.263   3.8618   15.436   5.4591   13.089   5.4638   37.088   7.6212   33.844   8.1560 3.243553 11.16260 
1 1 1   18   11   12 o   34.599   5.6116   13.606   3.8087   14.714   5.4373   12.539   5.3368   36.089   7.7560   33.109   8.1121 2.980007 11.22329 
1 1 1   18   11   13 f   32.631   5.7689   12.189   3.7676   13.780   5.4163   10.697   5.2444   34.786   7.9546   30.476   8.3572 4.310419 11.53771 
1 1 1   18   11   14 o   39.330   5.1703   17.238   3.9184   17.942   5.6025   16.564   5.4824   40.166   7.2384   38.494   7.3845 1.671909 10.34050 
1 1 1   18   11   15 o   26.785   6.2314   8.1005   3.8636   8.1367   5.4555   8.0641   5.4726   26.831   8.8056   26.738   8.8194 0.9318352E-01 12.46273 
1 1 1   18   11   16 f   24.369   6.2421   6.0778   3.9236   7.2934   5.7834   5.0412   5.3407   25.831   9.0456   22.906   8.6041 2.924957 12.48410 
1 1 1   18   11   17 o   25.282   6.0215   6.4881   3.8652   2.5796   5.3836   10.646   5.5529   20.329   8.3186   30.235   8.7084 -9.906727 12.04302 
1 1 1   18   11   18 o   51.293   4.0867   27.747   4.1909   28.611   6.0191   26.934   5.8387   52.067   5.7802   50.518   5.7788 1.548717 8.173432 
1 1 1   18   11   19 o   20.985   6.0406   2.8808   3.9853   3.3370   5.5533   2.3963   5.7227   21.340   8.5565   20.631   8.5290 0.7086296 12.08127 
1 1 1   18   11   20 o   33.057   6.0388   12.582   4.0517   14.779   5.8164   10.511   5.6472   35.950   8.2585   30.164   8.8128 5.786791 12.07760 
1 1 1   18   11   21 o   31.809   6.3437   11.810   4.2212   10.868   6.0810   12.686   5.8643   30.559   9.2000   33.059   8.7366 -2.499825 12.68733 
1 1 1   18   11   22 o   27.197   6.5444   8.2656   4.2604   8.1224   5.9439   8.4169   6.1097   26.994   9.1913   27.400   9.3186 -0.4060745 13.08884 
1 1 1   18   11   23 o   21.927   6.3902   2.8890   4.5911   0.8182   6.6424   4.7832   6.3529   20.385   8.8317   23.469   9.2381 -3.083958 12.78045 
1 1 1   18   11   24 o   50.366   4.5264   27.146   4.5409   24.096   6.3138   30.414   6.5356   47.291   6.6755   53.441   6.1148 -6.149368 9.052778 
1 1 1   18   11   25 o   37.329   6.3660   16.210   4.7896   21.849   7.0887   11.472   6.4968   43.603   8.4296   31.056   9.5417 12.54674 12.73197 
1 1 1   18   11   26 o   54.860   4.4621   32.127   4.8867   34.912   7.0536   29.556   6.7764   57.224   6.1631   52.496   6.4542 4.728550 8.924202 
1 1 1   18   11   27 o   29.173   6.9115   9.7366   5.1128   14.106   6.8977   4.4082   7.6168   34.211   9.6588   24.135   9.8885 10.07569 13.82294 
1 1 1   18   11   28 o   48.140   6.2284   27.295   5.7481   21.312   8.3982   32.569   7.8841   41.731   10.146   54.550   7.2266 -12.81852 12.45681 
1 1 1   18   11   29 o   35.833   7.4021   15.960   5.6330   16.799   8.1366   15.187   7.8064   36.676   10.534   34.990   10.402 1.685955 14.80412 
1 1 1   18   11   30 o   41.231   7.3386   21.249   6.0402   19.246   9.2999   22.711   7.9438   38.777   11.303   43.685   9.3628 -4.908604 14.67713 
1 1 1   18   11   31 o   31.816   8.0766   12.373   6.5578   11.459   9.4563   13.220   9.1020   31.016   11.489   32.615   11.355 -1.598675 16.15313 
1 1 1   18   11   32 o   24.940   7.3601   2.3357   6.6210   10.842   9.5734  -5.4637   9.1669   30.208   11.473   19.672   9.2222 10.53552 14.72022 
1 1 1   18   11   33 o   36.769   9.8158   20.737   10.238   14.334   15.121   26.158   13.913   32.660   13.704   40.878   14.057 -8.217293 19.63151 
1 1 1   18   11   34 o   24.339   8.0891  -2.9005   10.072  -3.4960   15.128  -2.4263   13.499   24.670   11.633   24.007   11.243 0.6627769 16.17827 
1 1 1   18   11   35 o   27.025   8.6776   3.3306   10.292   0.3152   15.141   5.9209   14.033   26.165   12.128   27.885   12.414 -1.719830 17.35529 
1 1 1   18   11   36 o   24.756   8.1859  -2.8324   10.160  -4.6591   14.921  -1.2532   13.873   24.504   11.554   25.009   11.599 -0.5052052 16.37176 
1 1 1   18   11   37 o   26.206   8.5207   1.0861   10.421  -3.7742   15.108   5.4979   14.394   24.674   11.632   27.739   12.454 -3.065878 17.04145 
1 1 1   18   11   38 o   25.575   8.4434  -0.4738   10.711   2.9448   15.688  -3.4593   14.661   26.928   12.430   24.222   11.431 2.706158 16.88673 
1 1 1   18   11   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   11   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   12    0 o   31.689   8.8314   15.138   5.7049   19.657   8.1227   10.739   8.0143   38.095   12.143   25.282   12.827 0.000000 0.000000 
1 1 1   18   12    1 o   62.377   3.5215   40.749   4.3394   42.599   5.7947   38.388   6.5477   64.215   4.5119   60.538   5.4080 3.677620 7.042988 
1 1 1   18   12    2 o   66.253   3.1035   45.273   4.1110   45.696   5.7611   44.833   5.8681   66.597   4.3253   65.909   4.4517 0.6887817 6.206923 
1 1 1   18   12    3 o   61.522   3.3647   39.228   4.0825   31.243   5.6317   48.071   5.9267   54.740   5.1441   68.304   4.3384 -13.56456 6.729321 
1 1 1   18   12    4 o   66.054   3.1094   44.944   4.1042   42.409   5.7197   47.635   5.8925   64.106   4.4611   68.001   4.3326 -3.894958 6.218774 
1 1 1   18   12    5 o   46.322   4.3185   22.732   3.9809   19.960   5.5493   25.670   5.7140   43.280   6.4109   49.363   5.7877 -6.083344 8.637000 
1 1 1   18   12    6 o   81.796   2.5884   68.320   4.2333   67.948   5.9142   68.710   6.0622   81.584   3.6246   82.007   3.6962 -0.4229050 5.176788 
1 1 1   18   12    7 o   63.637   3.2188   41.811   4.0955   41.396   5.7121   42.251   5.8752   63.331   4.5097   63.944   4.5941 -0.6125565 6.437616 
1 1 1   18   12    8 o   67.915   3.0362   47.547   4.1163   49.773   5.7492   45.206   5.8963   69.621   4.1289   66.209   4.4528 3.411903 6.072496 
1 1 1   18   12    9 o   47.350   4.3463   23.798   4.1060   25.442   5.7824   22.126   5.8315   49.113   5.8868   45.588   6.3959 3.525009 8.692667 
1 1 1   18   12   10 o   28.326   6.1345   9.0277   4.0208   12.682   5.6108   5.1695   5.7650   33.166   8.4363   23.485   8.9082 9.681107 12.26896 
1 1 1   18   12   11 o   44.122   4.7755   21.185   4.0793   24.283   5.7958   18.145   5.7426   47.882   6.0522   40.363   7.3887 7.518425 9.551040 
1 1 1   18   12   12 o   27.141   6.3723   8.2228   4.0908   6.4997   5.7644   9.9710   5.8064   24.954   9.0012   29.328   9.0224 -4.374163 12.74463 
1 1 1   18   12   13 o   47.799   4.3741   24.366   4.1704   25.929   5.8459   22.746   5.9513   49.491   5.9060   46.107   6.4538 3.384212 8.748296 
1 1 1   18   12   14 o   37.325   5.6714   15.908   4.1128   17.529   5.8877   14.364   5.7476   39.374   7.7527   35.276   8.2797 4.098248 11.34277 
1 1 1   18   12   15 o   54.855   3.8730   31.712   4.2405   33.287   5.9295   30.064   6.0668   56.356   5.2607   53.354   5.6854 3.002357 7.745907 
1 1 1   18   12   16 o   32.970   6.3201   12.824   4.2872   14.076   6.0638   11.572   6.0621   34.641   8.7457   31.299   9.1263 3.341965 12.64025 
1 1 1   18   12   17 o   33.254   6.3028   13.011   4.2772   12.189   5.9431   13.895   6.1606   32.163   8.9284   34.345   8.8986 -2.181694 12.60564 
1 1 1   18   12   18 o   25.667   6.5840   6.4686   4.6627   10.649   6.4601   1.9223   6.7366   30.039   9.5650   21.294   9.0502 8.745043 13.16797 
1 1 1   18   12   19 o   52.643   4.3133   29.730   4.4880   25.019   6.3865   34.327   6.3083   48.202   6.6247   57.084   5.5255 -8.881660 8.626567 
1 1 1   18   12   20 o   22.846   6.4831   4.1800   4.5118   4.4149   6.4932   3.9606   6.2739   23.160   9.2663   22.532   9.0695 0.6282101 12.96618 
1 1 1   18   12   21 o   16.781   5.5426  -4.8353   4.6500  -7.0299   6.6487  -2.7341   6.5058   15.793   7.5456   17.770   8.1207 -1.976398 11.08523 
1 1 1   18   12   22 o   21.647   5.9928  -0.0685   4.7069   9.6402   6.5382 -10.5133   6.7816   28.691   9.6399   14.603   7.1224 14.08788 11.98569 
1 1 1   18   12   23 o   40.915   6.6382   22.226   5.6577   29.082   7.1190   10.471   9.3214   51.729   6.8811   30.102   11.354 21.62699 13.27634 
1 1 1   18   12   24 o   30.976   7.3959   11.148   5.5930   15.635   8.2304   7.2985   7.6238   35.361   10.715   26.591   10.198 8.770693 14.79184 
1 1 1   18   12   25 o   42.037   7.0639   23.285   6.1584   13.480   10.146   29.005   7.7492   32.848   11.933   51.226   7.5637 -18.37846 14.12778 
1 1 1   18   12   26 o   28.406   7.4697   9.2552   5.6494   9.6229   8.3458   8.9442   7.6752   28.827   10.770   27.985   10.353 0.8420944 14.93941 
1 1 1   18   12   27 o   16.139   5.6858 -20.6217   7.2327 -19.1497   10.760 -21.8349   9.7686   16.981   8.4179   15.297   7.6453 1.683538 11.37155 
1 1 1   18   12   28 o   27.102   8.5993   4.8296   9.6723   5.8322   14.173   3.9557   13.233   27.736   12.408   26.467   11.910 1.268965 17.19870 
1 1 1   18   12   29 o   29.502   8.9184   9.6618   9.5884   4.0165   14.227   14.360   12.979   26.977   12.232   32.028   12.982 -5.051397 17.83674 
1 1 1   18   12   30 o   27.656   8.7343   4.8629   10.003   0.2924   14.560   8.9485   13.766   25.937   11.973   29.374   12.720 -3.437403 17.46870 
1 1 1   18   12   31 o   28.382   8.8989   4.9807   10.202   13.693   15.108  -2.3235   13.833   32.206   13.614   24.559   11.464 7.646692 17.79783 
1 1 1   18   12   32 o   27.837   8.8982   5.2369   10.556   5.8001   15.294   4.7245   14.587   28.204   12.741   27.470   12.425 0.7340832 17.79633 
1 1 1   18   12   33 o   23.199   7.8920  -8.5500   10.843 -13.2659   15.802  -4.3528   14.907   22.295   10.874   24.104   11.441 -1.808535 15.78400 
1 1 1   18   12   34 o   30.273   13.405   0.0000   0.0000  ?   ?    11.191   16.102  ?   ?    30.273   13.405      ?      ? 
1 1 1   18   12   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   13    0 o   15.143   7.0835  -0.7651   5.6447  -5.9855   8.8562   2.8066   7.3254   13.436   9.3963   16.850   10.603 0.000000 0.000000 
1 1 1   18   13    1 o   20.662   5.5109  -1.0225   4.0719   9.5484   5.8253 -11.1224   5.6940   28.637   9.0793   12.686   6.2487 15.95118 11.02178 
1 1 1   18   13    2 o   17.476   5.5213  -1.5250   4.0262   0.9423   5.6002  -4.1647   5.7925   19.079   8.1843   15.874   7.4132 3.205115 11.04257 
1 1 1   18   13    3 o   18.286   5.6256  -0.5109   3.9812   2.7092   5.6543  -3.6768   5.6066   20.720   8.5097   15.852   7.3603 4.868656 11.25120 
1 1 1   18   13    4 o   18.624   5.7553   0.1358   4.0568   0.0814   5.6644   0.1931   5.8127   18.477   8.0806   18.770   8.1975 -0.2934914 11.51063 
1 1 1   18   13    5 o   20.440   5.9724   2.1533   4.0027   0.3013   5.4396   4.3403   5.9111   18.319   7.9651   22.562   8.9015 -4.242743 11.94489 
1 1 1   18   13    6 o   23.065   6.1941   4.9248   4.0216   6.7444   5.6317   3.0315   5.7448   25.028   8.9099   21.102   8.6071 3.925215 12.38825 
1 1 1   18   13    7 o   58.772   3.5091   36.193   4.1028   37.482   5.5920   34.690   6.0382   60.059   4.6554   57.485   5.2520 2.574284 7.018274 
1 1 1   18   13    8 o   40.195   5.3082   17.991   4.1560   14.778   5.7150   21.596   6.0546   35.748   8.1686   44.643   6.7812 -8.894257 10.61650 
1 1 1   18   13    9 o   46.655   4.5031   23.392   4.1998   23.910   5.8997   22.860   5.9798   47.241   6.2443   46.069   6.4901 1.171688 9.006232 
1 1 1   18   13   10 o   37.944   5.6046   16.328   4.2055   11.864   5.8026   21.268   6.1039   31.668   8.8325   44.220   6.9016 -12.55232 11.20921 
1 1 1   18   13   11 o   28.766   6.4974   9.6072   4.3070   7.2153   6.0465   12.071   6.1365   25.724   9.2248   31.807   9.1525 -6.083042 12.99480 
1 1 1   18   13   12 o   26.241   6.5232   7.6568   4.2596   8.2866   5.9502   6.9947   6.1006   26.976   9.1962   25.506   9.2541 1.469992 13.04637 
1 1 1   18   13   13 o   22.349   6.2389   3.5304   4.3259   7.2090   6.1452  -0.0831   6.0906   25.781   9.2943   18.918   8.3254 6.863272 12.47784 
1 1 1   18   13   14 o   18.634   5.8647  -0.9236   4.4406   0.5515   6.2592  -2.4183   6.3009   19.608   8.5353   17.660   8.0453 1.948837 11.72934 
1 1 1   18   13   15 o   23.770   6.5278   5.1488   4.4871   3.6402   6.3324   6.6702   6.3592   22.246   9.0489   25.293   9.4109 -3.047541 13.05556 
1 1 1   18   13   16 o   46.017   5.0190   23.103   4.6077   25.415   6.6744   20.999   6.3689   48.316   6.9071   43.719   7.2839 4.596931 10.03809 
1 1 1   18   13   17 o   45.258   5.3656   23.052   4.6769   28.128   6.7493   18.363   6.4869   50.897   6.6304   39.618   8.4378 11.27842 10.73117 
1 1 1   18   13   18 o   49.118   6.4585   30.775   5.9342   40.543   7.9072   18.180   8.9793   61.038   6.4773   37.198   11.176 23.83973 12.91699 
1 1 1   18   13   19 o   39.363   7.9955   20.771   6.6012   21.968   9.8675   19.802   8.8811   40.103   11.628   38.623   10.978 1.479843 15.99092 
1 1 1   18   13   20 o   46.109   10.040   0.0000   0.0000  ?   ?    27.069   9.0012  ?   ?    46.109   10.040      ?      ? 
1 1 1   18   13   21 o   50.455   9.4942   0.0000   0.0000  ?   ?    31.591   9.2290  ?   ?    50.455   9.4942      ?      ? 
1 1 1   18   13   22 o   30.134   8.0209   10.849   6.8908   17.610   10.107   4.9763   9.4191   35.284   11.986   24.984   10.662 10.29997 16.04175 
1 1 1   18   13   23 o   34.578   8.8972   17.080   8.0565   14.641   11.731   19.258   11.084   32.596   12.616   36.561   12.549 -3.964222 17.79435 
1 1 1   18   13   24 o   31.969   8.6974   13.274   8.0314   18.384   11.578   8.5347   11.151   35.634   12.766   28.304   11.816 7.330067 17.39487 
1 1 1   18   13   25 o   26.246   8.0724   4.7405   8.0939   0.0853   11.531   9.2621   11.364   23.820   10.860   28.671   11.946 -4.851110 16.14473 
1 1 1   18   13   26 o   24.532   7.7785   0.4003   8.2637   9.1954   11.778  -8.1277   11.598   28.480   12.029   20.583   9.8656 7.896982 15.55696 
1 1 1   18   13   27 o   26.212   8.1193   4.2454   8.5113  -3.5280   12.138   11.764   11.938   22.483   10.553   29.941   12.342 -7.457766 16.23865 
1 1 1   18   13   28 o   29.884   8.5682   9.2870   9.0200  -3.6481   12.986   21.347   12.539   23.041   10.840   36.726   13.273 -13.68438 17.13639 
1 1 1   18   13   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   13   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   14    0 o   22.100   9.9679   5.2345   7.9625   15.154   16.476   2.2114   9.0953   26.976   16.473   17.225   11.229 0.000000 0.000000 
1 1 1   18   14    1 o   22.902   6.8595   3.4991   5.5088   1.0680   7.7188   6.0227   7.8645   21.057   9.3082   24.746   10.078 -3.688692 13.71903 
1 1 1   18   14    2 o   25.143   7.1881   6.4336   5.6328   4.9352   8.2051   7.7693   7.7467   24.104   10.103   26.181   10.227 -2.077351 14.37612 
1 1 1   18   14    3 o   18.184   6.0617  -5.5547   5.7916  -8.7150   8.2975  -2.5522   8.0877   16.988   8.1912   19.380   8.9377 -2.392176 12.12347 
1 1 1   18   14    4 o   21.621   6.7467   1.1042   5.7976  -1.5248   8.2190   3.7078   8.1794   20.052   9.1496   23.190   9.9175 -3.137844 13.49340 
1 1 1   18   14    5 o   37.762   7.4908   19.112   5.9539   16.421   8.6555   21.529   8.2030   34.691   11.074   40.832   10.090 -6.140396 14.98161 
1 1 1   18   14    6 o   34.107   7.6945   15.704   5.9415   14.321   8.3951   17.093   8.4101   32.612   10.923   35.601   10.840 -2.988602 15.38891 
1 1 1   18   14    7 o   37.786   7.4375   18.944   5.8785   21.305   8.2366   16.493   8.3926   40.589   10.160   34.983   10.865 5.606289 14.87504 
1 1 1   18   14    8 o   58.532   5.1712   38.593   5.9309   48.540   8.6542   29.783   8.1441   66.321   6.5245   50.743   8.0248 15.57757 10.34248 
1 1 1   18   14    9 o   30.956   7.5840   12.437   5.7759   10.300   8.1480   14.596   8.1888   28.760   10.662   33.152   10.788 -4.391869 15.16793 
1 1 1   18   14   10 f   43.279   7.0201   23.613   5.9883   28.477   8.6806   19.196   8.2717   48.217   9.3346   38.341   10.488 9.876316 14.04013 
1 1 1   18   14   11 o   32.026   7.7530   13.492   5.9778   13.466   8.8739   13.514   8.0883   31.900   11.202   32.153   10.722 -0.2524700 15.50590 
1 1 1   18   14   12 f   18.907   6.2736  -4.9403   6.0008  -3.9889   8.9031  -5.7323   8.1233   19.739   9.2074   18.076   8.5238 1.662912 12.54722 
1 1 1   18   14   13 o   23.981   10.148   0.0000   0.0000  ?   ?    4.2912   8.4096  ?   ?    23.981   10.148      ?      ? 
1 1 1   18   14   14 o   22.636   9.9357   0.0000   0.0000  ?   ?    2.0675   8.6279  ?   ?    22.636   9.9357      ?      ? 
1 1 1   18   14   15 o   30.394   7.8829   11.943   6.3386   14.508   9.1158   9.5412   8.8199   32.665   11.364   28.123   10.928 4.542084 15.76583 
1 1 1   18   14   16 o   54.802   6.3561   36.772   6.5669   26.725   9.2987   46.769   9.2755   45.270   10.471   64.335   7.2088 -19.06427 12.71213 
1 1 1   18   14   17 o   27.717   7.5283   7.9289   6.3905   0.6336   8.8305   15.951   9.2598   21.713   9.7516   33.721   11.472 -12.00832 15.05666 
1 1 1   18   14   18 o   24.085   7.5543   3.0499   7.2542   2.5090   10.430   3.5567   10.096   23.903   10.670   24.268   10.697 -0.3653259 15.10859 
1 1 1   18   14   19 o   27.447   7.8649   7.0586   7.1775   15.748   10.530  -0.4822   9.8093   32.960   12.138   21.933   10.004 11.02711 15.72982 
1 1 1   18   14   20 o   37.164   8.4119   19.573   7.4280   27.573   10.884   12.599   10.163   43.893   12.041   30.435   11.750 13.45768 16.82371 
1 1 1   18   14   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   14   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   18   15    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    0    0 o   23.899   9.5465   7.8371   7.0919   4.4168   10.029   11.257   10.029   20.804   12.777   26.994   14.188 0.000000 0.000000 
1 1 1   19    0    1 o   14.017   6.4970  -0.0505   4.3736   0.5931   6.2797  -0.6567   6.0949   14.561   9.4294   13.473   8.9403 0.000000 0.000000 
1 1 1   19    0    2 o   21.790   8.1283   7.0873   4.8910   4.1179   6.8457   10.184   6.9904   18.083   10.835   25.497   12.119 0.000000 0.000000 
1 1 1   19    0    3 o   33.398   6.8632   14.810   4.5995   6.9582   6.4519   22.923   6.5586   21.112   11.300   45.683   7.7926 0.000000 0.000000 
1 1 1   19    0    4 o   13.890   6.3899  -3.5521   4.6198 -11.4315   6.4702   4.6426   6.5984   9.3250   6.7930   18.455   10.825 0.000000 0.000000 
1 1 1   19    0    5 o   16.598   7.2911   2.3701   4.7846   0.5915   6.6361   4.2956   6.9048   14.912   9.6696   18.285   10.915 0.000000 0.000000 
1 1 1   19    0    6 o   11.668   5.7149  -3.9590   4.3453  -2.4489   6.0828  -5.5325   6.2095   12.348   8.4139   10.987   7.7362 0.000000 0.000000 
1 1 1   19    0    7 o   23.332   7.4862   6.9420   4.8803   14.479   6.8353  -0.8954   6.9701   32.410   11.580   14.255   9.4904 0.000000 0.000000 
1 1 1   19    0    8 o   18.613   7.5614   4.9858   4.4114   5.0348   6.0584   4.9305   6.4360   18.581   10.586   18.646   10.800 0.000000 0.000000 
1 1 1   19    0    9 o   22.680   7.8035   7.1655   4.8378   12.768   6.8331   1.5349   6.8504   29.554   11.911   15.806   10.085 0.000000 0.000000 
1 1 1   19    0   10 o   13.088   6.2478  -1.9847   4.5814  -0.1075   6.1916  -4.2561   6.8108   13.932   9.1557   12.244   8.5036 0.000000 0.000000 
1 1 1   19    0   11 o   13.732   6.4481  -1.1653   4.6075   1.4383   6.3719  -4.0184   6.6702   15.277   9.7369   12.187   8.4559 0.000000 0.000000 
1 1 1   19    0   12 o   28.589   8.4372   12.174   4.8022   12.447   6.5209   11.850   7.0984   29.323   11.599   27.855   12.256 0.000000 0.000000 
1 1 1   19    0   13 o   45.157   6.1692   24.235   4.6695   30.037   6.3525   17.416   6.8873   53.268   6.0996   37.045   10.725 0.000000 0.000000 
1 1 1   19    0   14 o   35.962   7.3041   17.613   4.9501   23.806   6.7134   10.234   7.3279   46.591   7.7766   25.333   12.366 0.000000 0.000000 
1 1 1   19    0   15 f   25.071   7.0018   8.1992   4.8653   16.691   6.5749  -2.0786   7.2333   36.329   10.447   13.813   9.3254 0.000000 0.000000 
1 1 1   19    0   16 o   14.144   6.6303  -1.1853   4.8736   1.7564   6.7405  -4.4081   7.0550   15.851   10.061   12.436   8.6384 0.000000 0.000000 
1 1 1   19    0   17 o   14.340   6.7443  -0.7415   4.9436  -0.8306   6.7899  -0.6411   7.2119   14.065   9.3645   14.615   9.7080 0.000000 0.000000 
1 1 1   19    0   18 o   19.058   7.4627   3.6215   4.7405  -2.0052   6.5123   9.9634   6.9138   13.054   8.8246   25.062   12.037 0.000000 0.000000 
1 1 1   19    0   19 o   28.961   8.4702   12.379   5.1158   8.7885   7.0386   16.399   7.4485   23.376   11.985   34.545   11.973 0.000000 0.000000 
1 1 1   19    0   20 o   60.847   4.1018   38.611   4.8966   36.442   6.6570   41.169   7.2278   58.972   5.7442   62.723   5.8569 0.000000 0.000000 
1 1 1   19    0   21 o   54.451   5.0075   31.712   5.3186   33.332   7.3968   29.978   7.6530   55.760   6.8001   53.143   7.3525 0.000000 0.000000 
1 1 1   19    0   22 o   49.644   5.4801   26.700   5.1080   25.793   6.8438   27.840   7.6751   48.972   7.3045   50.316   8.1714 0.000000 0.000000 
1 1 1   19    0   23 o   37.240   7.2390   18.371   4.8158   23.195   6.4943   12.476   7.1782   45.941   7.6148   28.538   12.314 0.000000 0.000000 
1 1 1   19    0   24 o   68.523   4.2491   51.453   5.4150   62.437   7.2253   37.377   8.1791   78.061   4.6625   58.984   7.1050 0.000000 0.000000 
1 1 1   19    0   25 o   76.341   3.4339   60.739   5.0874   65.243   6.7225   54.703   7.7827   79.985   4.2273   72.696   5.4126 0.000000 0.000000 
1 1 1   19    0   26 o   60.669   4.5233   40.110   5.1445   44.225   6.6674   34.057   8.0872   65.344   5.1650   55.994   7.4271 0.000000 0.000000 
1 1 1   19    0   27 o   50.302   5.0862   27.700   4.6682   28.530   5.9921   26.418   7.4458   51.848   5.9103   48.756   8.2794 0.000000 0.000000 
1 1 1   19    0   28 o   26.776   8.7068   11.484   5.1192   12.199   6.5372   10.349   8.2315   28.603   11.672   24.949   12.922 0.000000 0.000000 
1 1 1   19    0   29 o   14.483   6.7232   0.2917   4.6112   0.5705   5.8772  -0.1548   7.4373   13.963   9.0718   15.003   9.9252 0.000000 0.000000 
1 1 1   19    0   30 o   21.208   7.6128   6.8243   4.8501   11.030   6.0865  -0.4924   8.0281   27.079   11.300   15.337   10.205 0.000000 0.000000 
1 1 1   19    0   31 o   24.612   7.9207   8.1586   4.3850   4.5391   5.4612   14.727   7.3566   17.509   10.023   31.714   12.267 0.000000 0.000000 
1 1 1   19    0   32 o   69.201   3.7424   48.393   4.9239   45.327   6.0948   54.155   8.3550   66.358   4.6381   72.045   5.8745 0.000000 0.000000 
1 1 1   19    0   33 o   66.062   3.6884   45.619   4.5930   46.566   5.7510   43.952   7.6319   67.410   4.3016   64.713   5.9928 0.000000 0.000000 
1 1 1   19    0   34 o   39.260   7.3627   21.375   4.8356   24.799   5.9371   14.627   8.3342   47.930   6.3705   30.591   13.276 0.000000 0.000000 
1 1 1   19    0   35 o   43.140   6.5623   23.351   4.4479   25.864   5.4522   18.351   7.6910   49.360   5.6496   36.921   11.846 0.000000 0.000000 
1 1 1   19    0   36 o   32.192   8.0369   14.929   4.6809   15.755   5.6863   13.191   8.2442   35.871   9.1845   28.513   13.191 0.000000 0.000000 
1 1 1   19    0   37 o   37.066   7.3902   16.982   4.4976   16.011   5.4595   19.034   7.9344   36.624   8.5856   37.507   12.031 0.000000 0.000000 
1 1 1   19    0   38 o   42.786   6.6726   22.333   4.6251   23.314   5.6563   20.352   8.0344   46.351   6.2807   39.220   11.775 0.000000 0.000000 
1 1 1   19    0   39 o   67.657   3.9473   48.000   5.0258   48.290   6.2647   47.475   8.4185   68.422   4.6208   66.891   6.4010 0.000000 0.000000 
1 1 1   19    0   40 o   22.470   7.4932   3.9372   4.5431  -2.1716   5.5583   16.232   7.8854   11.731   8.0108   33.208   12.666 0.000000 0.000000 
1 1 1   19    0   41 o   21.584   7.5797   7.1123   4.9974   11.749   6.1274  -2.1000   8.6366   28.180   11.266   14.989   10.144 0.000000 0.000000 
1 1 1   19    0   42 o   58.966   4.7256   38.090   5.1300   41.123   6.4686   32.951   8.4216   62.794   5.2204   55.137   7.8786 0.000000 0.000000 
1 1 1   19    0   43 o   51.512   6.6905   31.333   5.9665   37.708   8.3002   24.517   8.5826   58.872   7.2290   44.152   11.260 0.000000 0.000000 
1 1 1   19    0   44 o   37.467   10.963   17.338   7.9706   38.957   15.855   10.027   9.2204   50.768   17.408   24.166   13.332 0.000000 0.000000 
1 1 1   19    0   45 o   36.905   9.6187   19.840   7.0745   29.124   10.793   12.846   9.3678   46.665   13.355   27.145   13.846 0.000000 0.000000 
1 1 1   19    0   46 o   41.039   10.218   26.354   8.3371   17.940   12.476   33.143   11.206   31.225   15.968   50.853   12.753 0.000000 0.000000 
1 1 1   19    0   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    0   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    0   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    0   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    0   51 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    0   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    0   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    1    0 o   54.469   4.4215   31.399   4.6891   28.270   6.5540   34.680   6.7115   51.441   6.5412   57.497   5.9506 0.000000 0.000000 
1 1 1   19    1    1 o   50.783   3.5724   26.455   3.6261   27.641   5.1547   25.294   5.1020   51.931   4.9630   49.634   5.1396 2.297592 7.144728 
1 1 1   19    1    2 o   66.227   2.5519   44.433   3.3795   43.292   4.7503   45.603   4.8089   65.360   3.6340   67.094   3.5837 -1.734161 5.103754 
1 1 1   19    1    3 o   56.170   3.1306   32.214   3.5115   30.223   4.9705   34.199   4.9616   54.399   4.5685   57.941   4.2816 -3.541790 6.261227 
1 1 1   19    1    4 o   31.489   5.3649   10.891   3.3438   10.865   4.7244   10.918   4.7332   31.451   7.5872   31.528   7.5870 -0.7704163E-01 10.72979 
1 1 1   19    1    5 o   14.565   4.7661  -3.8387   3.3226  -5.9185   4.6514  -1.6718   4.7479   13.131   6.2825   16.000   7.1690 -2.869419 9.532276 
1 1 1   19    1    6 o   16.061   5.0746  -1.8447   3.3655  -0.0216   4.8989  -3.4741   4.6313   17.616   7.6077   14.507   6.7180 3.109588 10.14928 
1 1 1   19    1    7 o   28.104   5.6165   8.6414   3.2900   8.1373   4.4834   9.2297   4.8429   27.273   7.8151   28.936   8.0687 -1.662579 11.23300 
1 1 1   19    1    8 o   38.999   4.4745   15.945   3.4049   17.996   5.0373   14.220   4.6203   41.620   6.0516   36.379   6.5927 5.240299 8.949016 
1 1 1   19    1    9 o   41.867   4.0534   17.940   3.3561   14.563   4.5148   22.109   5.0173   37.438   6.0298   46.296   5.4187 -8.858414 8.106822 
1 1 1   19    1   10 o   53.996   3.1438   29.698   3.3815   30.681   5.0437   28.896   4.5575   54.764   4.6050   53.228   4.2811 1.536152 6.287552 
1 1 1   19    1   11 o   73.523   2.6311   54.516   3.8434   57.907   5.8436   51.931   5.1023   75.479   3.8710   71.567   3.5647 3.912598 5.262249 
1 1 1   19    1   12 o   57.059   3.0140   33.195   3.4386   34.203   4.9234   32.235   4.8047   57.908   4.2511   56.211   4.2738 1.697002 6.028005 
1 1 1   19    1   13 o   52.006   3.8043   27.929   3.9548   28.862   5.5841   26.990   5.6019   52.908   5.2772   51.103   5.4810 1.804821 7.608544 
1 1 1   19    1   14 o   96.698   1.9732   94.435   3.8100  100.314   5.3790   88.516   5.3974   99.750   2.6962   93.647   2.8818 6.103577 3.946439 
1 1 1   19    1   15 o   76.781   2.6153   57.806   3.9442   72.190   6.3357   48.703   5.0400   84.292   3.7582   69.270   3.6379 15.02235 5.230530 
1 1 1   19    1   16 o   66.428   2.6662   44.624   3.5228   38.498   4.8169   51.668   5.1652   61.508   3.9156   71.347   3.6198 -9.838650 5.332447 
1 1 1   19    1   17 o   52.173   3.4465   27.907   3.5838   31.276   5.1933   24.844   4.9519   55.221   4.7023   49.125   5.0401 6.096378 6.893048 
1 1 1   19    1   18 o   32.513   5.3428   11.686   3.4596   8.3606   4.8151   15.235   4.9741   27.540   8.1655   37.486   6.8924 -9.946192 10.68557 
1 1 1   19    1   19 o   50.556   3.6160   26.515   3.6193   22.270   5.1098   30.790   5.1272   46.345   5.5128   54.766   4.6810 -8.420769 7.232038 
1 1 1   19    1   20 o   32.299   5.4496   11.678   3.4865   9.9263   5.0114   13.321   4.8536   29.773   8.1718   34.824   7.2121 -5.051367 10.89915 
1 1 1   19    1   21 o   47.761   3.7616   23.630   3.5776   20.854   4.9784   26.595   5.1447   44.784   5.5583   50.738   5.0699 -5.954102 7.523198 
1 1 1   19    1   22 o   56.936   3.2564   33.328   3.7059   33.058   5.3197   33.583   5.1657   56.682   4.6926   57.190   4.5163 -0.5075035 6.512856 
1 1 1   19    1   23 o   64.251   2.7069   42.058   3.4771   40.487   4.8665   43.697   4.9699   63.015   3.8614   65.487   3.7946 -2.471855 5.413760 
1 1 1   19    1   24 o   39.274   4.7497   16.622   3.6202   14.550   5.1457   18.653   5.0941   36.347   7.3356   42.201   6.0355 -5.853802 9.499391 
1 1 1   19    1   25 o   28.138   5.6949   8.7971   3.3647   8.0931   4.6281   9.5863   4.9004   27.032   8.0035   29.245   8.1039 -2.213179 11.38986 
1 1 1   19    1   26 o   37.290   4.8271   15.018   3.5132   13.638   4.9898   16.375   4.9473   35.129   7.3407   39.450   6.2703 -4.320816 9.654109 
1 1 1   19    1   27 o   27.766   5.5548   8.5648   3.2682   6.7060   4.5585   10.531   4.6880   24.877   8.0463   30.654   7.6602 -5.776905 11.10954 
1 1 1   19    1   28 o   59.286   3.0256   36.004   3.5783   39.759   5.1775   32.571   4.9510   62.282   4.1565   56.290   4.3977 5.992207 6.051154 
1 1 1   19    1   29 o   72.929   2.3995   53.985   3.4962   51.499   4.8157   56.755   5.0840   71.162   3.3836   74.697   3.4030 -3.535942 4.798933 
1 1 1   19    1   30 o   89.651   2.1498   81.465   3.8539   83.847   5.4823   79.137   5.4186   90.958   3.0136   88.345   3.0667 2.612358 4.299634 
1 1 1   19    1   31 o   44.039   3.8211   20.512   3.3033   24.085   4.5810   16.641   4.7676   48.300   4.7423   39.778   5.9929 8.522484 7.642232 
1 1 1   19    1   32 o   76.004   2.3874   58.520   3.6214   64.146   5.2625   53.459   4.9910   79.487   3.3103   72.521   3.4411 6.966347 4.774829 
1 1 1   19    1   33 o   55.546   2.9766   31.613   3.3066   31.880   4.6664   31.344   4.6861   55.790   4.1821   55.301   4.2369 0.4881439 5.953256 
1 1 1   19    1   34 f   20.939   5.4716   3.1756   3.3437  -0.8765   4.7831   7.0483   4.6761   16.512   7.3095   25.366   8.1440 -8.853891 10.94315 
1 1 1   19    1   35 f   17.647   5.2307   0.9278   3.1522  -0.6059   4.4595   2.4592   4.4563   16.142   7.1131   19.153   7.6709 -3.010399 10.46133 
1 1 1   19    1   36 o   22.195   5.6514   4.8193   3.2499   6.0143   4.5164   3.5362   4.6802   23.750   8.0120   20.639   7.9725 3.110794 11.30276 
1 1 1   19    1   37 f   22.004   5.6228   4.7621   3.1878   5.3947   4.5254   4.1390   4.4914   22.842   8.0013   21.166   7.9022 1.676628 11.24568 
1 1 1   19    1   38 o   17.747   5.2034   0.5568   3.2776   3.9022   4.4564  -3.3854   4.8376   20.768   7.8454   14.726   6.8373 6.041980 10.40671 
1 1 1   19    1   39 o   31.762   5.3422   11.438   3.3483   12.443   4.7919   10.480   4.6804   33.206   7.4062   30.319   7.7009 2.886278 10.68439 
1 1 1   19    1   40 o   17.693   5.2855  -0.0778   3.3692  -3.1750   4.5756   3.5902   4.9794   14.401   6.6722   20.986   8.1992 -6.585036 10.57096 
1 1 1   19    1   41 o   16.002   5.1550  -2.5357   3.6678  -4.0901   5.1621  -0.9509   5.2122   14.910   6.9768   17.094   7.5908 -2.183855 10.31002 
1 1 1   19    1   42 o   17.208   5.4265  -1.1113   3.8005  -0.1267   5.3535  -2.1117   5.3963   17.903   7.8425   16.514   7.5023 1.389402 10.85305 
1 1 1   19    1   43 o   43.006   4.8325   19.914   4.1472   18.594   5.6428   21.464   6.1156   41.479   6.8020   44.534   6.8663 -3.054981 9.665052 
1 1 1   19    1   44 o   27.544   6.6420   8.5797   4.3950   9.5957   6.4020   7.6740   6.0442   28.741   9.5389   26.346   9.2453 2.394545 13.28407 
1 1 1   19    1   45 o   48.799   5.7124   26.766   5.4389   29.822   7.9543   24.082   7.4537   51.908   7.6619   45.690   8.4746 6.217468 11.42474 
1 1 1   19    1   46 o   23.785   7.4687  -1.0097   7.1789   6.3523   11.110  -6.2865   9.4062   27.843   11.718   19.726   9.2643 8.117407 14.93748 
1 1 1   19    1   47 o   24.091   7.5654   0.8619   7.3485  -4.5043   12.128   3.9746   9.2371   23.178   10.786   25.004   10.611 -1.826702 15.13088 
1 1 1   19    1   48 o   90.985   13.664  116.910   24.863  116.910   24.863  ?   ?    90.985   13.664  ?   ?       ?      ? 
1 1 1   19    1   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    1   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    1   51 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    1   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    1   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    2    0 o   16.963   7.2186   1.5634   4.9232   7.2472   6.7916  -4.7304   7.1468   21.499   11.568   12.428   8.6377 0.000000 0.000000 
1 1 1   19    2    1 o   25.825   5.5218   6.8231   3.3737   10.947   4.7728   2.7053   4.7695   31.536   7.6374   20.115   7.9770 11.42045 11.04363 
1 1 1   19    2    2 o   31.962   5.4086   11.278   3.4293   9.4941   4.8644   13.040   4.8354   29.330   8.0513   34.594   7.2242 -5.264685 10.81725 
1 1 1   19    2    3 o   43.847   3.9233   19.858   3.4390   19.517   4.9061   20.187   4.8220   43.453   5.6454   44.241   5.4497 -0.7882195 7.846633 
1 1 1   19    2    4 f   64.477   2.6851   42.208   3.4617   41.002   4.8759   43.433   4.9155   63.538   3.8370   65.416   3.7571 -1.877251 5.370122 
1 1 1   19    2    5 o   49.234   3.5114   24.853   3.4547   26.312   4.9639   23.483   4.8110   50.650   4.9002   47.817   5.0307 2.832741 7.022816 
1 1 1   19    2    6 o   62.770   2.7650   40.017   3.4567   35.284   4.8019   45.107   4.9801   58.877   4.0779   66.664   3.7352 -7.787529 5.530015 
1 1 1   19    2    7 o   57.044   3.0477   33.088   3.4710   35.822   5.0645   30.666   4.7665   59.269   4.2725   54.819   4.3475 4.450089 6.095486 
1 1 1   19    2    8 o   73.885   2.3880   55.230   3.5274   53.783   4.9086   56.776   5.0725   72.888   3.3672   74.883   3.3869 -1.995117 4.775924 
1 1 1   19    2    9 o   63.116   2.8304   40.543   3.5609   44.971   5.0985   36.327   4.9754   66.526   3.8319   59.705   4.1667 6.821133 5.660816 
1 1 1   19    2   10 o   74.211   2.3492   55.736   3.4799   60.479   4.9770   51.200   4.8675   77.327   3.2181   71.095   3.4233 6.232208 4.698420 
1 1 1   19    2   11 o   40.858   4.2180   17.322   3.4382   15.705   4.7615   19.084   4.9698   38.825   6.1319   42.890   5.7936 -4.065075 8.436030 
1 1 1   19    2   12 o   28.767   5.6628   9.1542   3.3760   9.1144   4.7366   9.1952   4.8130   28.710   7.9711   28.825   8.0456 -0.1154613 11.32570 
1 1 1   19    2   13 o   27.434   5.7458   8.2597   3.3977   9.4334   4.7798   7.0609   4.8307   29.180   7.9681   25.689   8.2806 3.491692 11.49166 
1 1 1   19    2   14 o   31.221   5.2598   10.688   3.4886   15.545   4.9025   5.7059   4.9653   38.548   6.3590   23.894   8.3801 14.65436 10.51962 
1 1 1   19    2   15 f   74.261   2.4415   55.905   3.6218   52.321   5.0821   59.605   5.1627   71.817   3.5383   76.705   3.3653 -4.888161 4.883064 
1 1 1   19    2   16 o   53.684   3.4221   29.607   3.6735   28.862   5.1775   30.364   5.2130   52.990   4.8854   54.378   4.7932 -1.388737 6.844146 
1 1 1   19    2   17 o   39.817   4.6580   17.087   3.5327   12.574   4.9393   21.813   5.0547   33.751   7.5131   45.883   5.5082 -12.13244 9.315974 
1 1 1   19    2   18 f   35.425   5.2377   13.820   3.5905   13.548   5.1530   14.078   5.0056   35.004   7.5746   35.845   7.2358 -0.8401642 10.47532 
1 1 1   19    2   19 o   49.311   3.7446   25.335   3.6661   27.886   5.0904   22.585   5.2843   52.031   4.8917   46.592   5.6709 5.438721 7.489179 
1 1 1   19    2   20 o   39.796   4.6809   17.003   3.6179   14.902   5.1169   19.104   5.1162   36.862   7.1973   42.730   5.9867 -5.867977 9.361727 
1 1 1   19    2   21 o   56.353   3.2703   32.637   3.6842   31.341   5.1610   33.985   5.2611   55.195   4.6752   57.511   4.5740 -2.315872 6.540533 
1 1 1   19    2   22 o   58.388   3.1889   35.066   3.7123   38.198   5.2522   31.940   5.2478   61.067   4.3004   55.709   4.7100 5.357555 6.377860 
1 1 1   19    2   23 o   67.650   2.6836   46.655   3.6235   50.372   5.1515   43.015   5.0978   70.363   3.6607   64.938   3.9251 5.424751 5.367235 
1 1 1   19    2   24 o   74.875   2.4842   57.015   3.7133   61.085   5.2608   52.974   5.2420   77.581   3.3905   72.168   3.6318 5.412460 4.968468 
1 1 1   19    2   25 o   46.024   4.2575   21.428   3.8457   28.081   6.0809   16.994   4.9646   51.825   5.8668   40.223   6.1713 11.60179 8.514958 
1 1 1   19    2   26 o   74.682   2.4914   56.805   3.7156   58.806   5.1787   54.682   5.3340   76.082   3.4034   73.283   3.6393 2.798645 4.982738 
1 1 1   19    2   27 o   46.394   3.8430   22.419   3.5557   20.249   4.9517   24.729   5.1091   44.011   5.6255   48.777   5.2371 -4.766712 7.685985 
1 1 1   19    2   28 o   57.839   3.0855   34.444   3.5580   31.227   5.0134   37.708   5.0503   55.044   4.5540   60.635   4.1645 -5.591286 6.171086 
1 1 1   19    2   29 o   35.590   4.9875   13.911   3.4759   11.438   4.9159   16.383   4.9155   31.829   7.7778   39.351   6.2456 -7.522470 9.975042 
1 1 1   19    2   30 o   35.004   5.0008   13.448   3.4343   16.294   4.8820   10.659   4.8322   39.279   6.2146   30.729   7.8366 8.549124 10.00163 
1 1 1   19    2   31 f   28.996   5.6935   9.4156   3.4516   7.7033   4.7890   11.266   4.9790   26.370   8.2106   31.621   7.8898 -5.250999 11.38696 
1 1 1   19    2   32 o   25.424   5.5401   6.7315   3.3737   10.740   4.7603   2.6867   4.7820   30.944   7.7108   19.904   7.9570 11.03953 11.08017 
1 1 1   19    2   33 o   30.137   5.5022   10.265   3.3641   11.744   4.6773   8.6800   4.8420   32.469   7.3697   27.805   8.1721 4.663746 11.00438 
1 1 1   19    2   34 o   29.355   5.4845   9.7483   3.3062   7.9308   4.7164   11.504   4.6361   26.628   8.1195   32.082   7.3753 -5.453831 10.96906 
1 1 1   19    2   35 o   28.257   5.2874   8.7210   3.2621   4.3160   4.5024   13.588   4.7329   21.442   7.9304   35.071   6.9954 -13.62861 10.57482 
1 1 1   19    2   36 o   20.493   5.6002   3.3704   3.3034   2.0446   4.7074   4.6567   4.6368   19.010   7.7787   21.976   8.0585 -2.966452 11.20033 
1 1 1   19    2   37 o   37.834   4.6187   15.583   3.3503   11.547   4.6290   20.022   4.8551   32.020   7.3755   43.648   5.5616 -11.62858 9.237440 
1 1 1   19    2   38 o   37.767   4.6047   15.471   3.4014   14.377   4.7479   16.624   4.8754   36.028   6.8366   39.506   6.1704 -3.477516 9.209411 
1 1 1   19    2   39 o   35.275   5.1891   13.926   3.5434   12.698   4.9414   15.227   5.0838   33.531   7.5502   37.020   7.1204 -3.488224 10.37816 
1 1 1   19    2   40 o   46.362   5.1144   24.711   4.3323   18.627   6.8158   28.835   5.6119   40.195   8.7233   52.530   5.3416 -12.33560 10.22884 
1 1 1   19    2   41 o   47.737   4.4111   24.399   4.1551   20.012   5.8587   28.839   5.8938   43.124   6.7929   52.351   5.6292 -9.226864 8.822171 
1 1 1   19    2   42 o   26.778   6.4894   7.8325   4.3781   10.974   6.0539   4.3873   6.3392   30.519   9.1777   23.037   9.1772 7.482275 12.97887 
1 1 1   19    2   43 o   62.594   3.9041   41.352   4.8620   42.336   6.6054   40.188   7.1826   63.590   5.1938   61.598   5.8303 1.992302 7.808148 
1 1 1   19    2   44 o   24.472   7.3575   2.6563   6.4671  -1.7638   9.1033   7.1601   9.1890   21.547   9.7767   27.397   10.998 -5.850584 14.71507 
1 1 1   19    2   45 o   25.315   7.3747   2.2846   6.8051  -8.1577   9.9225   11.558   9.3506   19.577   9.3122   31.053   11.438 -11.47561 14.74946 
1 1 1   19    2   46 o   22.668   7.1989  -5.3149   7.1614   7.3254   10.943 -14.7830   9.4710   28.417   11.774   16.918   8.2871 11.49826 14.39781 
1 1 1   19    2   47 o   22.706   7.4015  -4.0297   7.7250   2.4370   11.972  -8.6435   10.112   25.920   11.508   19.493   9.3114 6.427059 14.80304 
1 1 1   19    2   48 o   16.793   5.9345 -23.5359   8.2079 -32.3247   13.201 -17.9963   10.480   16.755   8.4501   16.830   8.3348 -0.7567596E-01 11.86895 
1 1 1   19    2   49 o   42.031   8.6922   26.676   8.9900   12.000   13.578   38.130   11.996   30.813   12.960   53.249   11.587 -22.43612 17.38432 
1 1 1   19    2   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    2   51 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    2   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    2   53 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    3    0 o   41.746   7.0743   20.868   5.1225   16.044   7.0281   26.334   7.4819   34.654   11.451   48.838   8.3098 0.000000 0.000000 
1 1 1   19    3    1 o   35.333   5.0400   13.602   3.4400   14.424   4.8515   12.771   4.8783   36.521   6.8939   34.145   7.3538 2.375816 10.07991 
1 1 1   19    3    2 o   25.170   5.8418   6.6178   3.4570   4.9244   4.9546   8.2244   4.8260   22.932   8.3377   27.409   8.1846 -4.477528 11.68352 
1 1 1   19    3    3 o   29.209   5.7501   9.4363   3.5115   10.928   4.9680   7.9470   4.9639   31.401   7.9092   27.017   8.3485 4.384129 11.50017 
1 1 1   19    3    4 o   30.572   5.4931   10.354   3.4099   12.575   4.8199   8.1298   4.8247   33.883   7.3203   27.262   8.1921 6.620224 10.98628 
1 1 1   19    3    5 o   42.246   4.1020   18.507   3.4574   20.232   4.9492   16.864   4.8318   44.220   5.5962   40.272   5.9990 3.948349 8.203951 
1 1 1   19    3    6 o   67.580   2.6868   46.352   3.6294   44.857   5.0283   47.977   5.2439   66.449   3.7836   68.712   3.8159 -2.262695 5.373648 
1 1 1   19    3    7 o   68.056   2.5601   47.019   3.4826   45.591   4.9510   48.417   4.8997   67.013   3.6940   69.099   3.5454 -2.086487 5.120144 
1 1 1   19    3    8 o   55.329   3.2536   31.482   3.5732   27.127   5.0521   35.841   5.0543   51.392   4.9153   59.267   4.2641 -7.874596 6.507118 
1 1 1   19    3    9 o   44.650   3.8480   20.571   3.4337   19.655   4.7551   21.570   4.9638   43.610   5.4518   45.691   5.4319 -2.081051 7.696004 
1 1 1   19    3   10 o   33.442   5.4007   12.300   3.5436   14.434   5.1294   10.352   4.9013   36.349   7.3127   30.534   7.9494 5.815392 10.80130 
1 1 1   19    3   11 o   37.685   4.6128   15.075   3.4062   14.564   4.7561   15.613   4.8803   36.725   6.7260   38.645   6.3144 -1.920048 9.225558 
1 1 1   19    3   12 o   57.080   3.2335   33.412   3.6753   37.288   5.2369   29.650   5.1594   60.415   4.3341   53.744   4.7999 6.670502 6.467089 
1 1 1   19    3   13 o   54.486   3.5711   31.294   3.7741   34.536   4.9534   26.807   5.8271   58.158   4.2586   50.815   5.7337 7.342857 7.142242 
1 1 1   19    3   14 o  108.925   1.9424  119.597   4.2294  123.161   6.0956  116.289   5.8733  110.484   2.7586  107.365   2.7352 3.118477 3.884721 
1 1 1   19    3   15 o   86.840   2.2438   75.741   3.8797   66.947   5.2515   86.308   5.7567   81.315   3.2291   92.366   3.1162 -11.05114 4.487564 
1 1 1   19    3   16 o   75.529   2.4965   57.847   3.7684   59.745   5.4602   56.122   5.2074   76.701   3.5594   74.357   3.5017 2.343735 4.993087 
1 1 1   19    3   17 f   58.117   3.1895   34.629   3.6979   31.451   5.1614   37.981   5.3006   55.327   4.6644   60.906   4.3515 -5.578644 6.379033 
1 1 1   19    3   18 f   73.970   2.6045   55.697   3.8513   56.811   5.4041   54.547   5.4901   74.745   3.6150   73.194   3.7503 1.550690 5.208969 
1 1 1   19    3   19 o   66.114   2.7769   44.638   3.6665   41.914   5.1870   47.359   5.1835   64.055   4.0488   68.174   3.8017 -4.118324 5.553867 
1 1 1   19    3   20 o   53.393   3.4565   29.398   3.6900   28.435   5.1796   30.390   5.2581   52.490   4.9339   54.297   4.8421 -1.806309 6.912921 
1 1 1   19    3   21 o   48.327   3.7259   24.209   3.5940   22.317   5.0465   26.156   5.1196   46.354   5.4434   50.300   5.0890 -3.946846 7.451781 
1 1 1   19    3   22 o   44.674   4.0359   20.818   3.5955   18.932   5.0554   22.749   5.1147   42.549   5.9407   46.799   5.4646 -4.249699 8.071797 
1 1 1   19    3   23 o   37.433   4.9460   15.281   3.5797   11.168   4.9964   19.619   5.1313   31.555   7.9221   43.310   5.9239 -11.75531 9.891977 
1 1 1   19    3   24 f   37.179   4.7774   14.970   3.4440   17.807   4.9032   12.208   4.8385   41.227   5.9466   33.132   7.4788 8.094963 9.554816 
1 1 1   19    3   25 f   38.194   4.7855   15.753   3.5719   16.314   4.9630   15.150   5.1448   39.306   6.3133   37.083   7.1935 2.222649 9.571044 
1 1 1   19    3   26 o   61.440   2.9103   38.689   3.5752   39.548   5.0412   37.820   5.0710   62.147   4.0559   60.732   4.1749 1.414574 5.820641 
1 1 1   19    3   27 o   26.698   5.8890   7.9080   3.5043   6.7372   4.8725   9.1625   5.0437   24.955   8.3218   28.441   8.3347 -3.485357 11.77793 
1 1 1   19    3   28 o   56.628   3.1651   33.073   3.5683   29.320   5.0146   36.923   5.0788   53.282   4.7057   59.974   4.2342 -6.692059 6.330252 
1 1 1   19    3   29 o   62.950   2.8699   40.569   3.6107   42.589   5.1343   38.593   5.0786   64.529   3.9783   61.372   4.1376 3.157330 5.739897 
1 1 1   19    3   30 o   54.944   3.3058   31.240   3.6105   34.882   5.0848   27.535   5.1275   58.294   4.3613   51.595   4.9690 6.699604 6.611541 
1 1 1   19    3   31 o   38.006   4.6785   15.523   3.4453   12.647   4.7576   18.695   4.9960   33.785   7.2499   42.227   5.9156 -8.441898 9.357091 
1 1 1   19    3   32 o   56.973   3.1877   33.379   3.6280   31.216   5.0636   35.661   5.2007   55.044   4.5996   58.901   4.4147 -3.857540 6.375437 
1 1 1   19    3   33 o   41.834   4.4469   19.165   3.4462   12.375   4.8124   26.312   4.9374   33.267   7.4236   50.401   4.8981 -17.13442 8.893875 
1 1 1   19    3   34 o   45.677   3.8120   21.789   3.4822   21.723   4.8888   21.856   4.9610   45.619   5.3583   45.735   5.4236 -0.1159439 7.624080 
1 1 1   19    3   35 o   36.508   4.8246   14.580   3.4299   16.748   4.8488   12.408   4.8525   39.785   6.0938   33.231   7.4815 6.553833 9.649216 
1 1 1   19    3   36 o   82.684   2.2895   69.526   3.7841   68.865   5.2564   70.237   5.4521   82.295   3.1936   83.072   3.2816 -0.7773132 4.579074 
1 1 1   19    3   37 o   34.492   5.4198   13.509   3.6442   13.127   5.1365   13.897   5.1710   33.961   7.7332   35.024   7.5956 -1.063522 10.83951 
1 1 1   19    3   38 o   23.431   6.1038   5.2557   3.8256   3.4401   5.3103   7.2147   5.5159   21.158   8.4087   25.705   8.8499 -4.546417 12.20767 
1 1 1   19    3   39 o   24.874   6.3710   6.2343   4.1417   4.3800   5.8269   8.1278   5.8882   22.703   8.8696   27.044   9.1481 -4.341005 12.74201 
1 1 1   19    3   40 o   45.209   4.9468   22.364   4.3229   18.823   6.0568   26.041   6.1716   40.944   7.6799   49.474   6.2373 -8.529846 9.893670 
1 1 1   19    3   41 o   42.966   6.0181   21.329   5.0466   24.842   7.0025   17.532   7.2795   47.659   7.3464   38.273   9.5342 9.385967 12.03623 
1 1 1   19    3   42 o   56.159   5.7979   37.181   5.9354   45.351   7.8844   26.496   9.0170   65.303   6.0368   47.015   9.9005 18.28753 11.59577 
1 1 1   19    3   43 o   38.545   7.3379   18.118   6.8092   30.833   9.5605   5.0276   9.7004   50.909   9.7373   26.181   10.980 24.72804 14.67582 
1 1 1   19    3   44 o   34.635   8.2854   15.010   6.9438   19.736   10.198   10.924   9.4816   38.744   11.965   30.526   11.465 8.218100 16.57073 
1 1 1   19    3   45 o   25.351   7.7406   3.3362   7.1718   2.2850   10.527   4.2466   9.7969   25.047   10.985   25.656   10.909 -0.6083317 15.48125 
1 1 1   19    3   46 o   40.897   8.4429   21.977   7.4566   27.423   10.893   17.176   10.229   45.761   11.822   36.034   12.057 9.726452 16.88582 
1 1 1   19    3   47 o   30.349   8.3131   11.770   7.1713   12.373   10.757   11.287   9.6215   30.836   12.050   29.861   11.455 0.9742165 16.62615 
1 1 1   19    3   48 o   51.341   7.5979   34.416   7.5507   32.652   10.875   36.057   10.492   49.424   11.251   53.259   10.214 -3.835472 15.19571 
1 1 1   19    3   49 o   42.506   11.272   31.287   12.590   39.557   20.773   26.485   15.828   45.082   16.962   39.930   14.849 5.152061 22.54342 
1 1 1   19    3   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    3   51 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    3   52 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    4    0 o   82.715   3.3460   69.817   5.4731   61.546   7.5682   78.884   7.9243   77.465   4.9259   87.965   4.5296 0.000000 0.000000 
1 1 1   19    4    1 o   97.366   2.0289   95.693   3.9504   96.052   5.5498   95.325   5.6244   97.559   2.8443   97.174   2.8940 0.3852005 4.057755 
1 1 1   19    4    2 o   69.007   2.7623   48.388   3.7982   54.269   5.4784   42.944   5.2706   73.087   3.7479   64.927   4.0589 8.159927 5.524614 
1 1 1   19    4    3 o   66.079   2.6891   44.371   3.5522   44.777   5.1118   43.992   4.9398   66.357   3.8518   65.801   3.7536 0.5565414 5.378241 
1 1 1   19    4    4 o   58.736   3.1677   35.191   3.7153   32.729   5.1127   37.945   5.4082   56.553   4.5202   60.919   4.4389 -4.365223 6.335336 
1 1 1   19    4    5 o   37.448   4.8044   15.276   3.4619   12.179   5.0352   18.052   4.7675   33.180   7.7251   41.716   5.7143 -8.535580 9.608815 
1 1 1   19    4    6 o   43.856   4.0653   19.954   3.5647   19.546   4.9690   20.388   5.1169   43.401   5.7245   44.312   5.7738 -0.9106750 8.130554 
1 1 1   19    4    7 o   44.438   3.9894   20.537   3.5175   17.523   4.9403   23.635   5.0094   41.010   6.0232   47.865   5.2329 -6.854576 7.978855 
1 1 1   19    4    8 o   35.443   5.5735   13.921   3.8279   13.920   5.1038   13.922   5.7871   35.611   7.4111   35.275   8.3266 0.3357506 11.14708 
1 1 1   19    4    9 o   21.820   5.7206   3.8233   3.4727   1.1156   4.8690   6.6266   4.9542   18.539   7.7773   25.101   8.3913 -6.562223 11.44116 
1 1 1   19    4   10 o   17.226   5.3314  -0.9514   3.5582   1.2104   5.1863  -2.8739   4.8908   19.101   8.0206   15.351   7.0260 3.750583 10.66281 
1 1 1   19    4   11 o   23.955   5.8847   5.7633   3.5388   7.5233   4.7847   3.6378   5.2580   26.275   8.2121   21.635   8.4311 4.639908 11.76949 
1 1 1   19    4   12 o   31.222   5.5748   10.778   3.5063   13.119   5.1283   8.7225   4.8048   34.410   7.6523   28.034   8.1091 6.375328 11.14966 
1 1 1   19    4   13 o   23.007   5.9236   4.9977   3.5395   4.2993   4.8608   5.7861   5.1642   21.957   8.2161   24.058   8.5354 -2.100706 11.84726 
1 1 1   19    4   14 o   30.162   5.7764   10.260   3.6676   13.022   5.1064   7.3165   5.2710   34.236   7.6520   26.088   8.6554 8.147861 11.55289 
1 1 1   19    4   15 o   29.563   5.5253   9.6803   3.4278   13.117   4.9305   6.4648   4.7689   34.443   7.3713   24.683   8.2328 9.760426 11.05062 
1 1 1   19    4   16 o   29.144   5.9205   9.5412   3.6706   11.212   5.1651   7.8358   5.2174   31.554   8.1349   26.735   8.6044 4.818621 11.84107 
1 1 1   19    4   17 o   21.716   5.8882   3.9104   3.5775   3.2073   4.8798   4.7273   5.2601   20.637   8.1050   22.796   8.5436 -2.158581 11.77641 
1 1 1   19    4   18 o   35.015   5.1349   13.300   3.5490   17.389   5.1831   9.6910   4.8696   40.633   6.3780   29.398   8.0493 11.23530 10.26986 
1 1 1   19    4   19 o   38.296   4.8004   15.762   3.5343   11.447   4.8354   20.713   5.1787   32.048   7.6410   44.545   5.8129 -12.49656 9.600750 
1 1 1   19    4   20 o   33.750   5.5205   12.737   3.6610   13.928   5.1764   11.545   5.1785   35.454   7.5276   32.046   8.0769 3.407104 11.04092 
1 1 1   19    4   21 o   29.596   5.5896   9.8331   3.4133   11.677   4.7976   7.9434   4.8573   32.393   7.5398   26.799   8.2537 5.593142 11.17911 
1 1 1   19    4   22 o   23.392   5.9431   5.2847   3.5856   6.8811   5.1837   3.8202   4.9649   25.391   8.5834   21.392   8.2222 3.999224 11.88612 
1 1 1   19    4   23 o   13.507   4.5523  -6.2165   3.4438  -8.9410   4.8056  -3.3403   4.9376   11.974   5.8768   15.039   6.9539 -3.064795 9.104548 
1 1 1   19    4   24 o   35.413   5.2740   13.982   3.6163   14.093   5.0451   13.866   5.1862   35.621   7.3327   35.205   7.5825 0.4155350 10.54809 
1 1 1   19    4   25 o   28.773   5.6595   9.3740   3.5073   12.369   4.8970   6.2201   5.0256   33.216   7.5418   24.330   8.4405 8.886597 11.31909 
1 1 1   19    4   26 o   44.395   3.9317   20.632   3.4818   22.411   4.9447   18.882   4.9036   46.374   5.3313   42.417   5.7802 3.957264 7.863476 
1 1 1   19    4   27 o   27.915   5.7064   8.6067   3.5675   12.388   5.0494   4.8385   5.0410   33.199   7.7401   22.632   8.3872 10.56676 11.41290 
1 1 1   19    4   28 o   45.983   3.8658   22.044   3.5455   20.095   4.9833   24.042   5.0454   43.848   5.6824   48.117   5.2429 -4.268284 7.731565 
1 1 1   19    4   29 o   36.585   5.1918   14.765   3.6662   13.472   5.0693   16.183   5.3085   34.795   7.4987   38.375   7.1826 -3.580025 10.38370 
1 1 1   19    4   30 o   57.696   3.1454   34.200   3.6266   33.756   5.0156   34.687   5.2500   57.329   4.3744   58.062   4.5210 -0.7335510 6.290848 
1 1 1   19    4   31 o   49.442   3.8519   25.601   3.7902   22.943   5.3856   28.208   5.3350   46.770   5.7575   52.114   5.1186 -5.344460 7.703847 
1 1 1   19    4   32 o   50.417   3.5850   26.305   3.5164   18.921   4.7741   35.060   5.1989   42.494   5.6173   58.340   4.4557 -15.84609 7.169911 
1 1 1   19    4   33 o   39.844   4.7598   17.450   3.6030   22.793   5.1510   12.333   5.0416   46.657   5.5201   33.030   7.7557 13.62658 9.519609 
1 1 1   19    4   34 o   19.827   5.6360   2.6875   3.4174   2.7845   4.7268   2.5811   4.9465   19.803   7.9133   19.852   8.0274 -0.4870796E-01 11.27203 
1 1 1   19    4   35 o   18.140   5.4848   0.6287   3.5668  -0.7195   5.0394   1.9819   5.0490   16.947   7.5023   19.332   8.0028 -2.385233 10.96951 
1 1 1   19    4   36 o   16.663   5.3167  -1.6975   3.7528  -1.4103   5.4034  -1.9651   5.2160   17.010   7.6340   16.316   7.4020 0.6937561 10.63334 
1 1 1   19    4   37 o   29.002   5.7916   9.1523   3.8981   3.4789   5.4206   15.228   5.6096   21.347   8.4919   36.658   7.8777 -15.31088 11.58319 
1 1 1   19    4   38 o   23.249   6.2397   4.6082   4.1264   7.4942   5.9470   1.9288   5.7302   26.270   9.1752   20.228   8.4589 6.042271 12.47948 
1 1 1   19    4   39 o   51.146   4.4786   27.804   4.5176   27.204   5.8975   28.656   7.0277   50.737   5.8118   51.556   6.8156 -0.8193092 8.957102 
1 1 1   19    4   40 o   32.887   6.5919   12.737   4.8214   18.261   6.8528   7.3214   6.7848   39.480   8.8926   26.295   9.7331 13.18496 13.18379 
1 1 1   19    4   41 o   47.095   6.7024   26.410   6.1343   29.404   8.2383   22.684   9.1899   51.430   8.0093   42.761   10.749 8.668812 13.40487 
1 1 1   19    4   42 o   17.929   6.0248  -7.7194   5.9079  -5.6980   8.2755  -9.8203   8.4368   18.651   8.7467   17.207   8.2879 1.443197 12.04962 
1 1 1   19    4   43 o   33.663   7.8369   14.075   6.3199   18.367   8.8995   9.7081   8.9764   38.013   11.049   29.313   11.117 8.700422 15.67379 
1 1 1   19    4   44 f   29.773   7.9931   9.8209   6.7049   6.4942   9.5279   13.085   9.4370   27.034   11.065   32.511   11.538 -5.476643 15.98619 
1 1 1   19    4   45 o   46.606   7.2250   27.363   6.7153   20.113   9.9015   33.539   9.1381   38.966   11.741   54.245   8.4231 -15.27818 14.45002 
1 1 1   19    4   46 o   23.012   7.2346  -0.9804   7.1287   7.9510   10.121  -9.7729   10.042   27.369   11.330   18.655   8.9992 8.713179 14.46923 
1 1 1   19    4   47 o   28.391   9.4168   1.7525   13.264   6.4895   20.900  -1.4420   17.163   30.266   14.114   26.515   12.470 3.750906 18.83363 
1 1 1   19    4   48 o   28.818   9.5145   0.2985   12.940   14.113   21.187  -7.9208   16.342   33.182   14.993   24.454   11.718 8.728256 19.02907 
1 1 1   19    4   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    4   50 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    4   51 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    5    0 o   72.703   3.8778   54.652   5.5345   46.829   7.6618   63.188   8.0031   67.034   5.7978   78.372   5.1513 0.000000 0.000000 
1 1 1   19    5    1 o   72.918   2.4992   53.979   3.6446   54.155   5.1445   53.801   5.1642   73.041   3.5216   72.795   3.5471 0.2465897 4.998362 
1 1 1   19    5    2 o   74.410   2.6101   56.178   3.8721   62.667   5.6029   50.246   5.3572   78.556   3.5662   70.265   3.8121 8.290924 5.220169 
1 1 1   19    5    3 o   66.774   2.7226   45.377   3.6340   44.841   5.0449   45.954   5.2391   66.380   3.8000   67.167   3.9000 -0.7877426 5.445183 
1 1 1   19    5    4 f   31.029   5.1364   9.8418   3.6283   18.562   5.3747   2.5409   4.9180   42.039   6.3925   20.018   8.0415 22.02077 10.27276 
1 1 1   19    5    5 o   24.944   5.7835   6.4950   3.5047   9.1476   4.7759   3.3999   5.1589   28.655   8.0200   21.232   8.3352 7.422968 11.56700 
1 1 1   19    5    6 o   49.005   3.6796   24.666   3.5913   28.022   5.3033   21.823   4.8808   52.099   5.0897   45.911   5.3155 6.187614 7.359286 
1 1 1   19    5    7 o   57.052   3.1844   33.138   3.6057   27.863   4.8962   39.388   5.3297   52.063   4.7022   62.041   4.2953 -9.977779 6.368707 
1 1 1   19    5    8 o   67.127   2.7554   45.757   3.6898   50.549   5.3921   41.537   5.0601   70.442   3.8273   63.812   3.9648 6.629639 5.510768 
1 1 1   19    5    9 o   36.313   4.9350   14.233   3.4930   10.925   4.8084   17.929   5.0828   31.281   7.7223   41.345   6.1468 -10.06496 9.869990 
1 1 1   19    5   10 o   51.396   3.6585   27.360   3.7571   26.260   5.3429   28.436   5.2843   50.327   5.3082   52.464   5.0361 -2.137024 7.317002 
1 1 1   19    5   11 o   37.504   4.7155   15.274   3.4053   18.762   4.8217   11.804   4.8099   42.424   5.6827   32.584   7.5268 9.840729 9.431069 
1 1 1   19    5   12 o   47.387   3.9303   23.364   3.7245   23.850   5.3027   22.892   5.2324   47.879   5.5376   46.894   5.5790 0.9854851 7.860686 
1 1 1   19    5   13 o   23.939   5.8619   5.5866   3.4976   3.4227   4.7518   8.1453   5.1671   20.732   8.0281   27.145   8.5439 -6.412825 11.72385 
1 1 1   19    5   14 o   42.186   4.2470   18.482   3.5576   21.841   5.2709   15.671   4.8215   45.754   5.7600   38.617   6.2427 7.137177 8.494058 
1 1 1   19    5   15 f   58.138   3.1393   34.466   3.6366   30.669   4.9546   38.900   5.3545   54.656   4.5325   61.620   4.3448 -6.964027 6.278636 
1 1 1   19    5   16 o   61.302   3.1297   38.623   3.8086   44.524   5.4425   32.960   5.3315   66.003   4.1230   56.602   4.7096 9.400131 6.259317 
1 1 1   19    5   17 o   73.675   2.4784   55.147   3.6503   57.445   5.1960   52.909   5.1291   75.207   3.4545   72.144   3.5548 3.063110 4.956811 
1 1 1   19    5   18 f   57.549   3.2856   34.122   3.7760   32.786   5.4124   35.389   5.2707   56.396   4.7985   58.702   4.4894 -2.305363 6.571149 
1 1 1   19    5   19 o   36.979   5.0349   14.821   3.6254   11.036   4.9598   19.162   5.3125   31.309   7.9126   42.648   6.2282 -11.33912 10.06978 
1 1 1   19    5   20 o   41.813   4.3119   18.376   3.6024   19.437   5.2186   17.410   4.9790   42.973   6.0719   40.653   6.1238 2.319809 8.623723 
1 1 1   19    5   21 f   52.424   3.5124   28.520   3.6291   34.926   5.2474   22.646   5.0244   58.240   4.5050   46.608   5.3901 11.63173 7.024796 
1 1 1   19    5   22 o   38.516   4.9579   16.813   3.6192   21.994   4.9890   11.058   5.2583   45.902   5.4344   31.130   8.2939 14.77190 9.915731 
1 1 1   19    5   23 o   27.492   6.0195   8.4160   3.7071   10.421   5.3026   6.4990   5.1847   30.202   8.4499   24.781   8.5754 5.421604 12.03903 
1 1 1   19    5   24 o   37.229   4.8808   15.014   3.5297   11.789   4.8506   18.644   5.1460   32.413   7.6053   42.046   6.1195 -9.633266 9.761598 
1 1 1   19    5   25 o   29.556   5.7354   9.9577   3.5817   7.2817   5.2196   12.339   4.9239   25.890   8.6131   33.221   7.5760 -7.331648 11.47088 
1 1 1   19    5   26 o   42.417   4.1203   18.839   3.4697   16.042   4.8235   21.839   4.9947   39.034   6.1785   45.800   5.4527 -6.765354 8.240531 
1 1 1   19    5   27 f   64.742   2.9782   42.917   3.8531   45.432   5.5232   40.532   5.3778   66.613   4.1457   62.871   4.2769 3.741810 5.956439 
1 1 1   19    5   28 o   28.154   5.7467   8.6605   3.5429   5.5972   4.8321   12.221   5.2099   23.429   8.2620   32.879   7.9899 -9.450199 11.49343 
1 1 1   19    5   29 o   45.689   4.1850   21.990   3.8188   21.161   5.4693   22.778   5.3343   44.775   6.1076   46.604   5.7230 -1.829144 8.369952 
1 1 1   19    5   30 o   37.253   4.9868   15.295   3.5776   14.431   4.9732   16.222   5.1505   36.104   7.1414   38.403   6.9622 -2.298935 9.973579 
1 1 1   19    5   31 o   28.564   5.9421   9.2927   3.6187   9.3400   5.1296   9.2458   5.1057   28.630   8.4102   28.498   8.3967 0.1319275 11.88429 
1 1 1   19    5   32 o   32.680   5.5501   12.164   3.5852   11.589   5.1433   12.708   5.0001   31.822   8.0669   33.538   7.6249 -1.715727 11.10023 
1 1 1   19    5   33 o   54.781   3.3037   31.196   3.6020   32.053   4.9048   30.194   5.3069   55.708   4.4022   53.854   4.9272 1.854958 6.607343 
1 1 1   19    5   34 o   44.740   4.3610   21.329   3.8961   20.801   5.6193   21.818   5.4067   44.116   6.3687   45.363   5.9593 -1.246883 8.722072 
1 1 1   19    5   35 o   26.066   6.2739   7.3762   3.9453   5.9008   5.4875   8.9549   5.6763   24.109   8.7738   28.022   8.9704 -3.912891 12.54782 
1 1 1   19    5   36 o   44.161   5.3718   21.591   4.5886   20.936   6.9153   22.107   6.1333   42.912   8.3558   45.410   6.7532 -2.498760 10.74354 
1 1 1   19    5   37 o   43.364   6.2713   21.499   5.3503   26.527   7.7993   17.030   7.3533   48.992   7.9597   37.735   9.6933 11.25736 12.54263 
1 1 1   19    5   38 o   38.996   7.1067   19.311   5.7781   13.090   8.9816   23.703   7.5473   32.670   11.289   45.323   8.6365 -12.65312 14.21343 
1 1 1   19    5   39 o   32.141   8.0425   12.225   6.5984   8.3910   9.1699   16.342   9.5020   28.434   11.123   35.848   11.619 -7.413908 16.08503 
1 1 1   19    5   40 o   23.717   6.9555  -1.1423   6.2706   11.094   9.1076 -12.1701   8.6463   30.734   11.292   16.700   8.1249 14.03413 13.91098 
1 1 1   19    5   41 o   22.201   6.9452  -0.7294   6.3127   4.3727   8.8913  -5.9154   8.9642   25.038   10.507   19.365   9.0856 5.672598 13.89042 
1 1 1   19    5   42 o   22.014   6.8471   0.0236   6.0214  -4.6706   8.9437   3.9154   8.1435   19.911   9.2648   24.116   10.084 -4.204794 13.69417 
1 1 1   19    5   43 o   25.303   7.4531   4.5258   6.2939   7.3009   9.1717   2.0559   8.6529   27.373   10.988   23.233   10.073 4.139980 14.90615 
1 1 1   19    5   44 o   53.271   6.2787   33.146   6.4434   41.503   9.5923   26.274   8.6979   60.383   7.9429   46.159   9.7263 14.22412 12.55749 
1 1 1   19    5   45 o   25.336   7.5619   5.6395   6.5466   7.4293   9.7567   4.1737   8.8292   26.704   11.094   23.968   10.279 2.735598 15.12373 
1 1 1   19    5   46 o   38.147   10.484   24.172   11.412   24.310   18.244   24.083   14.627   37.585   15.336   38.708   14.298 -1.122955 20.96725 
1 1 1   19    5   47 o   27.670   9.0747   1.2246   11.478   9.1620   19.178  -3.2050   14.327   30.872   14.057   24.467   11.481 6.405485 18.14938 
1 1 1   19    5   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    5   49 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    6    0 o   27.747   8.0233   11.281   4.9885   16.958   7.1387   5.8629   6.9739   35.751   11.375   19.743   11.318 0.000000 0.000000 
1 1 1   19    6    1 o   47.618   3.9544   23.628   3.7579   21.834   5.3004   25.441   5.3285   45.729   5.7954   49.507   5.3816 -3.777355 7.908771 
1 1 1   19    6    2 o   51.348   3.5018   27.218   3.5947   28.146   5.0944   26.297   5.0731   52.245   4.8756   50.451   5.0278 1.793953 7.003531 
1 1 1   19    6    3 o   63.927   2.9550   41.878   3.7689   40.432   5.4619   43.192   5.2072   62.813   4.3478   65.041   4.0030 -2.228218 5.909951 
1 1 1   19    6    4 o   58.725   3.1455   35.395   3.6917   35.874   5.1469   34.887   5.2982   59.167   4.3495   58.283   4.5453 0.8840103 6.291075 
1 1 1   19    6    5 o   65.209   2.8243   43.333   3.6801   45.834   5.3266   41.049   5.0902   67.013   3.9743   63.406   4.0140 3.607124 5.648695 
1 1 1   19    6    6 o   61.140   3.0308   38.269   3.7057   37.817   5.1943   38.737   5.2881   60.777   4.2733   61.502   4.2991 -0.7255440 6.061605 
1 1 1   19    6    7 o   30.313   5.6829   10.327   3.5170   9.2425   5.0074   11.383   4.9408   28.723   8.2685   31.903   7.7983 -3.180117 11.36584 
1 1 1   19    6    8 o   40.881   4.4084   17.555   3.6032   16.996   5.0803   18.121   5.1111   40.199   6.3189   41.562   6.1488 -1.363338 8.816803 
1 1 1   19    6    9 o   25.512   5.9402   6.6865   3.6380   4.0076   5.0200   9.6496   5.2795   21.725   8.2916   29.299   8.5085 -7.574207 11.88042 
1 1 1   19    6   10 o   26.551   5.9855   7.7095   3.5768   8.2022   5.1586   7.2534   4.9637   27.236   8.5297   25.867   8.3993 1.369678 11.97101 
1 1 1   19    6   11 o   27.299   5.6742   7.9287   3.5487   3.8951   4.9310   12.262   5.1111   21.489   8.2129   33.109   7.8315 -11.62050 11.34836 
1 1 1   19    6   12 o   45.956   4.1642   22.271   3.7689   17.966   5.3228   26.599   5.3374   41.263   6.4498   50.649   5.2690 -9.386097 8.328359 
1 1 1   19    6   13 o   27.309   5.6923   8.1882   3.5157   11.601   4.9160   4.6159   5.0300   32.192   7.7229   22.425   8.3645 9.766636 11.38459 
1 1 1   19    6   14 o   31.485   5.6578   11.040   3.7280   15.829   5.4085   6.7046   5.1458   37.845   7.4098   25.124   8.5520 12.72150 11.31553 
1 1 1   19    6   15 o   31.876   5.6804   11.545   3.6304   12.629   4.9963   10.334   5.2842   33.601   7.6102   30.150   8.4351 3.450577 11.36072 
1 1 1   19    6   16 o   33.138   5.6740   12.451   3.7194   11.948   5.4125   12.902   5.1198   32.379   8.3155   33.897   7.7219 -1.517765 11.34793 
1 1 1   19    6   17 o   20.669   5.7983   3.1531   3.5663   3.3558   4.9842   2.9406   5.1051   20.819   8.1865   20.519   8.2136 0.3006401 11.59663 
1 1 1   19    6   18 o   44.004   4.3651   20.530   3.8127   23.372   5.4078   17.721   5.3764   47.207   5.7277   40.800   6.5887 6.407299 8.730266 
1 1 1   19    6   19 o   40.442   4.4912   17.322   3.6312   16.840   5.0485   17.840   5.2268   39.866   6.3318   41.019   6.3713 -1.152424 8.982431 
1 1 1   19    6   20 o   31.472   5.6542   11.145   3.6404   14.612   5.2707   7.9826   5.0341   36.190   7.5312   26.754   8.4357 9.435484 11.30837 
1 1 1   19    6   21 o   41.065   4.4767   17.830   3.6717   16.673   5.1541   19.022   5.2318   39.652   6.4991   42.477   6.1584 -2.824520 8.953449 
1 1 1   19    6   22 o   39.803   4.8383   17.089   3.7493   15.027   5.2262   19.275   5.3818   36.869   7.3479   42.736   6.2965 -5.866982 9.676666 
1 1 1   19    6   23 o   52.304   3.6125   28.356   3.7688   25.816   5.2881   30.980   5.3728   49.850   5.3040   54.757   4.9060 -4.906765 7.225045 
1 1 1   19    6   24 o   29.649   5.8211   9.9020   3.5988   8.3870   5.0117   11.515   5.1711   27.389   8.3734   31.908   8.0887 -4.519419 11.64223 
1 1 1   19    6   25 o   34.112   5.3659   12.808   3.7865   19.592   5.5255   6.8014   5.1992   43.002   6.4247   25.223   8.5963 17.77830 10.73188 
1 1 1   19    6   26 o   30.002   5.6153   10.212   3.6229   14.447   5.0867   5.8518   5.1611   36.068   7.3065   23.936   8.5287 12.13165 11.23053 
1 1 1   19    6   27 o   45.021   4.5864   21.932   3.9164   28.085   5.6428   16.213   5.4402   51.842   5.4423   38.201   7.3839 13.64067 9.172861 
1 1 1   19    6   28 o   70.443   2.7850   50.669   3.9182   47.586   5.3846   54.139   5.7123   68.167   3.9496   72.719   3.9276 -4.551567 5.570037 
1 1 1   19    6   29 o   86.307   2.4478   75.864   4.2175   82.244   6.0475   69.822   5.8848   89.883   3.3641   82.731   3.5566 7.151733 4.895592 
1 1 1   19    6   30 f   61.951   3.2938   39.770   4.0811   40.053   5.7756   39.488   5.7675   62.178   4.6444   61.725   4.6719 0.4523697 6.587666 
1 1 1   19    6   31 o   92.456   2.4229   87.188   4.4780   83.555   6.2913   90.919   6.3753   90.477   3.4767   94.435   3.3755 -3.957771 4.845745 
1 1 1   19    6   32 o   62.560   3.7047   40.934   4.6267   40.565   6.7303   41.264   6.3707   62.202   5.4100   62.917   5.0628 -0.7149239 7.409472 
1 1 1   19    6   33 o   37.267   6.1734   16.075   4.5256   15.238   6.3779   16.924   6.4228   36.193   8.8684   38.341   8.5904 -2.147755 12.34675 
1 1 1   19    6   34 o   72.111   3.8414   54.231   5.5269   57.800   8.1701   51.220   7.5047   74.248   5.5019   69.975   5.3624 4.272919 7.682860 
1 1 1   19    6   35 o   39.510   6.7230   18.463   5.3590   24.508   7.8281   13.131   7.3518   46.049   8.8140   32.971   10.154 13.07809 13.44603 
1 1 1   19    6   36 o   58.437   5.5574   38.490   6.2583   41.158   8.0816   34.493   9.8912   61.895   6.5284   54.979   8.9954 6.915901 11.11475 
1 1 1   19    6   37 o   53.785   6.4968   33.583   6.7647   38.324   9.5758   28.859   9.5578   58.595   8.1712   48.975   10.103 9.620396 12.99368 
1 1 1   19    6   38 o   25.009   7.5580   3.4319   6.7326   5.0744   9.3472   1.6611   9.7057   25.960   10.826   24.058   10.549 1.902229 15.11591 
1 1 1   19    6   39 o   47.689   7.2723   27.664   6.7460   32.849   9.8665   23.112   9.2444   52.420   9.7748   42.958   10.770 9.461700 14.54457 
1 1 1   19    6   40 o   38.198   8.1623   18.838   6.7601   18.375   9.6617   19.282   9.4618   37.664   11.649   38.731   11.437 -1.067883 16.32467 
1 1 1   19    6   41 o   18.833   6.3171  -7.4844   6.3986  -7.1097   9.3756  -7.8112   8.7543   19.346   9.1329   18.321   8.7298 1.025253 12.63412 
1 1 1   19    6   42 o   27.693   7.6114   8.3033   6.2602   4.3004   9.0860   11.921   8.6375   24.663   10.497   30.724   11.025 -6.060974 15.22271 
1 1 1   19    6   43 o   22.109   7.0033   0.1387   6.4967   4.4576   9.2944  -3.9874   9.0846   24.460   10.520   19.757   9.2474 4.703167 14.00654 
1 1 1   19    6   44 o   33.563   9.5908   16.369   9.9655   15.081   15.708   17.236   12.892   32.863   13.886   34.263   13.233 -1.400227 19.18152 
1 1 1   19    6   45 o   23.708   7.9929  -6.7040   10.309  -5.0688   15.988  -7.8674   13.486   24.978   11.853   22.439   10.727 2.539536 15.98581 
1 1 1   19    6   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    6   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    6   48 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    7    0 o   20.456   8.1954   6.4101   5.2440   8.1599   6.7605   3.7669   8.3089   22.429   11.688   18.483   11.492 0.000000 0.000000 
1 1 1   19    7    1 o   42.219   4.4760   18.811   3.7791   18.446   5.3123   19.185   5.3772   41.796   6.3551   42.642   6.3050 -0.8466835 8.952057 
1 1 1   19    7    2 o   61.844   3.1187   39.218   3.8501   42.725   5.5555   35.976   5.3407   64.540   4.3040   59.149   4.5146 5.390701 6.237447 
1 1 1   19    7    3 o   53.050   3.5609   29.143   3.7760   30.347   5.3539   27.952   5.3262   54.174   4.9414   51.925   5.1287 2.248451 7.121896 
1 1 1   19    7    4 o   41.021   4.7088   18.111   3.7367   21.300   5.3696   15.116   5.2033   45.043   5.9605   37.000   7.2912 8.043877 9.417516 
1 1 1   19    7    5 o   51.932   3.6121   27.984   3.7488   28.805   5.2568   27.134   5.3475   52.753   4.9824   51.111   5.2312 1.641991 7.224288 
1 1 1   19    7    6 o   56.147   3.4521   32.596   3.8763   32.553   5.4998   32.638   5.4643   56.103   4.9016   56.191   4.8623 -0.8822250E-01 6.904133 
1 1 1   19    7    7 o   78.933   2.4721   63.400   3.9024   63.405   5.4983   63.395   5.5397   78.941   3.4825   78.925   3.5095 0.1654816E-01 4.944146 
1 1 1   19    7    8 o   60.850   3.1393   38.062   3.8180   36.183   5.3324   40.038   5.4692   59.288   4.4970   62.411   4.3816 -3.123554 6.278644 
1 1 1   19    7    9 o   49.621   3.8497   25.726   3.8147   26.895   5.3464   24.513   5.4446   50.841   5.2580   48.401   5.6245 2.439480 7.699430 
1 1 1   19    7   10 o   50.982   3.6902   27.042   3.7618   27.259   5.2783   26.818   5.3628   51.215   5.1531   50.750   5.2836 0.4656487 7.380403 
1 1 1   19    7   11 o   37.613   5.2083   15.697   3.7782   15.745   5.3606   15.650   5.3260   37.665   7.3792   37.561   7.3520 0.1040497 10.41654 
1 1 1   19    7   12 o   38.062   4.9938   15.816   3.7145   17.011   5.2206   14.590   5.2863   39.996   6.5263   36.127   7.5605 3.869358 9.987664 
1 1 1   19    7   13 o   34.360   5.6081   13.331   3.7780   13.970   5.4278   12.730   5.2620   35.184   7.9068   33.535   7.9552 1.648228 11.21613 
1 1 1   19    7   14 o   28.893   5.8940   9.3203   3.7308   6.1676   5.1942   12.680   5.3620   24.364   8.5685   33.423   8.0956 -9.058500 11.78806 
1 1 1   19    7   15 o   40.563   4.7920   17.743   3.8048   18.756   5.4389   16.772   5.3244   42.055   6.4664   39.071   7.0737 2.983475 9.583914 
1 1 1   19    7   16 o   53.557   3.5174   29.690   3.7675   30.063   5.3431   29.322   5.3132   53.898   4.9567   53.217   4.9921 0.6808701 7.034846 
1 1 1   19    7   17 o   43.108   4.6084   20.016   3.8079   24.445   5.4481   15.786   5.3245   48.384   5.6300   37.833   7.2973 10.55141 9.216720 
1 1 1   19    7   18 o   29.595   6.0228   9.9214   3.7760   11.114   5.3220   8.7128   5.3585   31.294   8.3469   27.897   8.6848 3.397079 12.04562 
1 1 1   19    7   19 o   44.801   5.0671   22.837   4.1566   26.350   5.3581   17.527   6.5871   50.353   5.3206   39.250   8.6252 11.10231 10.13427 
1 1 1   19    7   20 o   64.545   3.0652   42.722   3.9538   45.105   5.6884   40.495   5.4995   66.302   4.2897   62.789   4.3794 3.513523 6.130317 
1 1 1   19    7   21 o   36.852   5.1853   14.965   3.7447   16.772   5.2312   13.065   5.3629   39.719   6.5852   33.984   8.0116 5.734982 10.37066 
1 1 1   19    7   22 o   29.685   6.1245   10.098   3.8878   8.6894   5.5850   11.423   5.4154   27.783   8.8984   31.586   8.4175 -3.803345 12.24890 
1 1 1   19    7   23 f   25.328   6.2136   6.8151   3.8680   7.8478   5.4535   5.7697   5.4870   26.620   8.8040   24.036   8.7708 2.584616 12.42728 
1 1 1   19    7   24 o   32.261   5.9926   11.944   3.9220   13.014   5.6434   10.943   5.4546   33.672   8.3986   30.849   8.5504 2.823503 11.98525 
1 1 1   19    7   25 o   30.934   6.0068   11.029   3.8754   9.0244   5.4970   13.009   5.4644   28.140   8.8035   33.727   8.1746 -5.586355 12.01358 
1 1 1   19    7   26 o   39.472   5.1961   17.169   4.0119   19.065   5.7686   15.392   5.5834   42.077   6.8547   36.866   7.8110 5.211861 10.39228 
1 1 1   19    7   27 o   19.902   5.8962   1.7388   3.9880   0.2757   5.7431   3.1013   5.5419   18.784   8.1761   21.019   8.4979 -2.235243 11.79246 
1 1 1   19    7   28 o   38.981   5.3487   16.956   4.0741   13.716   5.6778   20.395   5.8493   34.443   8.3230   43.519   6.7205 -9.076103 10.69748 
1 1 1   19    7   29 o   24.778   6.3480   5.6420   4.2923   9.9336   6.2125   1.7224   5.9371   29.285   9.3856   20.271   8.5500 9.013969 12.69610 
1 1 1   19    7   30 o   53.086   4.1356   29.674   4.3790   32.656   6.2958   26.881   6.0948   55.760   5.6455   50.413   6.0449 5.346733 8.271136 
1 1 1   19    7   31 o   47.968   5.2064   25.704   4.7215   31.788   6.6128   19.378   6.7436   54.803   6.0332   41.133   8.4870 13.66981 10.41290 
1 1 1   19    7   32 o   66.167   3.9543   45.674   5.1969   53.820   7.7241   38.937   7.0247   71.626   5.3920   60.708   5.7856 10.91796 7.908659 
1 1 1   19    7   33 o   40.395   7.0625   19.805   5.6635   20.171   7.6550   19.363   8.4181   41.156   9.4878   39.635   10.464 1.520733 14.12509 
1 1 1   19    7   34 o   50.220   6.2138   28.960   6.0796   26.890   8.7220   30.916   8.4790   47.727   9.4741   52.712   8.0427 -4.985489 12.42751 
1 1 1   19    7   35 f   26.929   7.5408   6.6794   6.1455   9.7765   8.6987   3.5932   8.6835   29.439   10.996   24.420   10.322 5.019369 15.08153 
1 1 1   19    7   36 f   59.438   5.2279   38.970   6.1854   36.733   8.9885   40.983   8.5250   57.495   7.8168   61.381   6.9443 -3.885803 10.45588 
1 1 1   19    7   37 o   26.773   7.4751   6.6243   6.0956   2.7391   8.7128   10.349   8.5309   23.756   10.200   29.790   10.930 -6.033606 14.95014 
1 1 1   19    7   38 o   48.642   6.3233   27.416   5.9949   26.739   8.7995   28.002   8.1896   47.329   9.6307   49.955   8.1969 -2.626453 12.64670 
1 1 1   19    7   39 o   40.870   7.3391   20.911   6.0096   20.724   8.7638   21.077   8.2566   40.455   10.675   41.285   10.074 -0.8306694 14.67829 
1 1 1   19    7   40 o   41.753   7.2869   22.191   6.0980   27.429   9.0403   17.818   8.2601   46.692   9.9731   36.814   10.627 9.878452 14.57386 
1 1 1   19    7   41 f   27.377   8.5024   6.1241   9.1750   0.3565   14.447   10.023   11.878   25.631   11.868   29.122   12.178 -3.491072 17.00487 
1 1 1   19    7   42 o   23.287   7.7572  -4.6946   9.3272  -8.2144   14.407  -2.1547   12.238   23.060   11.039   23.514   10.901 -0.4544182 15.51448 
1 1 1   19    7   43 o   40.388   9.7199   25.873   9.6120   21.747   14.567   29.054   12.792   36.895   14.112   43.882   13.370 -6.987366 19.43978 
1 1 1   19    7   44 o   23.653   11.095   0.0000   0.0000  ?   ?   -2.7086   13.339  ?   ?    23.653   11.095      ?      ? 
1 1 1   19    7   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    7   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    8    0 o   37.909   7.8393   18.500   5.1839   15.770   7.0632   21.688   7.6321   33.812   11.631   42.006   10.514 0.000000 0.000000 
1 1 1   19    8    1 o   32.699   5.6982   12.109   3.7093   11.193   5.2216   13.042   5.2702   31.379   8.2216   34.020   7.8920 -2.640354 11.39643 
1 1 1   19    8    2 o   39.201   4.8787   16.766   3.7063   14.994   5.3853   18.360   5.1086   36.664   7.5996   41.738   6.1199 -5.073845 9.757389 
1 1 1   19    8    3 o   43.247   4.2967   19.693   3.7161   19.594   5.2186   19.795   5.2930   43.147   6.0475   43.347   6.1053 -0.2004700 8.593424 
1 1 1   19    8    4 o   45.961   4.1131   22.133   3.7795   22.946   5.4129   21.359   5.2797   46.796   5.7835   45.125   5.8500 1.670464 8.226263 
1 1 1   19    8    5 o   34.989   5.4220   13.704   3.6932   12.604   5.2159   14.810   5.2300   33.440   7.9124   36.537   7.4154 -3.096718 10.84409 
1 1 1   19    8    6 f   73.232   2.7070   54.676   3.9608   51.341   5.5090   58.245   5.6987   70.901   3.8850   75.564   3.7708 -4.662987 5.414054 
1 1 1   19    8    7 o   62.261   3.0741   39.795   3.8277   39.446   5.4312   40.140   5.3953   61.977   4.3816   62.545   4.3131 -0.5682487 6.148268 
1 1 1   19    8    8 o   38.175   5.0789   16.023   3.7347   15.862   5.2271   16.190   5.3381   37.993   7.1416   38.356   7.2235 -0.3627930 10.15782 
1 1 1   19    8    9 o   29.083   6.0052   9.4174   3.8670   6.0674   5.4317   12.860   5.5066   24.474   8.7465   33.693   8.2309 -9.218374 12.01039 
1 1 1   19    8   10 o   19.094   5.6450   0.9570   3.7084  -1.5126   5.1860   3.5413   5.3050   16.738   7.4962   21.450   8.4422 -4.711788 11.29000 
1 1 1   19    8   11 o   36.796   5.2996   15.106   3.8523   21.722   5.5340   8.8872   5.3659   45.456   6.0872   28.136   8.6770 17.32017 10.59927 
1 1 1   19    8   12 o   35.436   5.5777   14.102   3.8540   14.391   5.3871   13.800   5.5159   35.877   7.7285   34.995   8.0445 0.8820763 11.15548 
1 1 1   19    8   13 o   46.649   4.2176   22.904   3.9248   21.390   5.6016   24.363   5.5008   45.035   6.2192   48.264   5.6987 -3.229385 8.435261 
1 1 1   19    8   14 o   19.354   5.7872   1.1038   3.8757   2.3883   5.5913  -0.0842   5.3772   20.589   8.4600   18.119   7.8989 2.470129 11.57432 
1 1 1   19    8   15 o   17.125   5.3155  -3.1971   3.9069   3.1793   5.4893  -9.7431   5.5618   21.219   8.5074   13.030   6.3751 8.188243 10.63094 
1 1 1   19    8   16 o   20.567   5.9340   2.0153   3.9937   4.9325   5.6968  -0.8038   5.6003   23.255   8.8452   17.879   7.9127 5.375742 11.86792 
1 1 1   19    8   17 o   35.143   5.7014   14.014   3.9247   14.480   5.5773   13.557   5.5237   35.761   7.9999   34.524   8.1257 1.237022 11.40286 
1 1 1   19    8   18 o   34.404   5.7890   13.618   3.9609   10.968   5.7015   16.090   5.5066   30.825   8.8067   37.982   7.5163 -7.157125 11.57809 
1 1 1   19    8   19 o   20.811   5.9676   2.8352   3.8787   2.6859   5.4062   2.9936   5.5680   20.563   8.3622   21.059   8.5162 -0.4956360 11.93528 
1 1 1   19    8   20 o   22.035   5.8991   3.2516   3.9463   8.0126   5.5555  -1.5974   5.6066   26.807   8.8859   17.264   7.7612 9.542833 11.79814 
1 1 1   19    8   21 o   17.118   5.4574  -2.0026   3.9790  -0.1500   5.7106  -3.7508   5.5473   18.461   8.0932   15.775   7.3235 2.685296 10.91481 
1 1 1   19    8   22 o   18.836   5.6952   0.0649   3.9740   3.5632   5.6534  -3.3523   5.5875   21.619   8.6479   16.053   7.4131 5.565912 11.39034 
1 1 1   19    8   23 o   24.081   6.3885   5.6673   4.1845   6.7161   5.9881   4.6663   5.8499   25.261   9.1681   22.901   8.8994 2.360291 12.77702 
1 1 1   19    8   24 o   18.279   5.7567  -0.9764   4.2606  -0.5732   6.0430  -1.3750   6.0078   18.589   8.2240   17.970   8.0576 0.6189671 11.51343 
1 1 1   19    8   25 o   24.038   6.5082   5.3727   4.3819   6.2165   6.1961   4.5284   6.1977   24.920   9.2859   23.155   9.1213 1.764866 13.01643 
1 1 1   19    8   26 o   32.308   6.6339   12.260   4.5391   11.896   6.4335   12.621   6.4051   31.845   9.4379   32.772   9.3252 -0.9271030 13.26773 
1 1 1   19    8   27 o   20.376   6.0830  -0.9210   4.7785   6.0657   6.6598  -8.3344   6.8602   25.084   9.5570   15.667   7.5283 9.416303 12.16600 
1 1 1   19    8   28 o   18.639   6.0619  -3.4677   5.1526  -2.2733   7.7052  -4.4338   6.9300   19.749   8.9702   17.530   8.1562 2.219305 12.12389 
1 1 1   19    8   29 o   27.960   7.1426   8.6385   5.1195   9.7776   7.5767   7.6816   6.9446   29.160   10.339   26.759   9.8573 2.401037 14.28517 
1 1 1   19    8   30 o   63.639   4.3014   42.910   5.4585   45.764   8.1105   40.547   7.3802   65.495   6.1917   61.783   5.9726 3.711132 8.602876 
1 1 1   19    8   31 o   36.589   7.4557   16.168   5.9829   22.625   8.8276   10.682   8.1368   42.989   10.371   30.189   10.714 12.79964 14.91131 
1 1 1   19    8   32 o   37.944   7.6335   17.968   6.0681   19.508   8.7942   16.568   8.3836   39.465   10.822   36.423   10.769 3.042667 15.26695 
1 1 1   19    8   33 o   25.206   7.3698   4.9442   6.0494   4.7247   8.7636   5.1439   8.3607   25.198   10.494   25.214   10.350 -0.1562119E-01 14.73957 
1 1 1   19    8   34 o   18.870   6.2595  -5.8047   5.9850  -4.3474   8.6589  -7.1378   8.2818   19.722   9.1533   18.017   8.5405 1.704390 12.51891 
1 1 1   19    8   35 o   34.978   7.7067   15.285   6.0010   17.549   8.6687   13.201   8.3157   37.291   10.926   32.666   10.872 4.625153 15.41341 
1 1 1   19    8   36 o   43.986   7.1318   23.940   6.1427   22.480   8.9325   25.249   8.4608   42.233   10.586   45.738   9.5597 -3.504467 14.26367 
1 1 1   19    8   37 o   40.454   7.3129   20.749   6.2146   30.122   9.2645   13.081   8.3795   49.285   9.7457   31.622   10.906 17.66245 14.62587 
1 1 1   19    8   38 o   36.928   9.2057   20.835   8.5200   18.918   12.752   22.381   11.451   35.164   13.275   38.693   12.757 -3.529003 18.41130 
1 1 1   19    8   39 o   24.430   7.8661  -0.2059   8.4169   5.2450   12.792  -4.3675   11.177   27.119   11.986   21.740   10.190 5.378517 15.73222 
1 1 1   19    8   40 o   20.844   7.0826  -9.2699   8.5042  -9.2888   12.899  -9.2554   11.311   21.539   10.343   20.150   9.6785 1.388706 14.16516 
1 1 1   19    8   41 o   28.884   8.7331   9.4888   8.9243   8.4413   13.793   10.243   11.704   28.670   12.573   29.097   12.123 -0.4269524 17.46627 
1 1 1   19    8   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    8   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    9    0 o   16.097   7.2779   1.3034   5.2142   3.9912   7.3440  -1.4288   7.4044   17.981   10.989   14.212   9.5456 0.000000 0.000000 
1 1 1   19    9    1 o   30.784   5.6308   10.501   3.7854   4.9453   5.2354   16.587   5.4797   22.884   8.5340   38.685   7.3481 -15.80045 11.26166 
1 1 1   19    9    2 o   52.411   3.6479   28.619   3.8075   27.896   5.6035   29.239   5.1895   51.691   5.4202   53.131   4.8837 -1.440495 7.295829 
1 1 1   19    9    3 o   59.334   3.2292   36.277   3.8174   32.207   5.3066   40.642   5.4955   55.812   4.7540   62.855   4.3715 -7.042858 6.458392 
1 1 1   19    9    4 o   63.861   3.1556   42.024   3.9972   49.188   5.7587   35.364   5.5527   69.238   4.1587   58.483   4.7473 10.75472 6.311207 
1 1 1   19    9    5 o   27.206   6.0025   8.0584   3.7402   11.216   5.4417   5.2312   5.1492   31.267   8.4860   23.146   8.4916 8.121002 12.00498 
1 1 1   19    9    6 o   19.341   5.7603   1.3116   3.8117   0.3101   5.2929   2.3905   5.4938   18.267   7.8985   20.414   8.3866 -2.146122 11.52051 
1 1 1   19    9    7 o   33.821   5.7812   13.160   3.9040   10.584   5.6311   15.544   5.4172   30.325   8.7810   37.317   7.5223 -6.991262 11.56246 
1 1 1   19    9    8 o   43.927   4.4190   20.850   3.7233   16.818   5.2812   24.835   5.2499   39.087   7.0099   48.768   5.3826 -9.680317 8.838042 
1 1 1   19    9    9 o   41.591   4.7648   18.500   3.9629   18.622   5.6600   18.383   5.5503   41.706   6.7856   41.475   6.6911 0.2305145 9.529689 
1 1 1   19    9   10 o   47.184   4.2093   23.702   3.9081   28.203   5.5094   19.142   5.5446   51.993   5.2983   42.375   6.5423 9.617573 8.418642 
1 1 1   19    9   11 o   27.949   6.1116   8.8133   3.8027   10.503   5.4369   7.1949   5.3207   30.212   8.5898   25.686   8.6962 4.525755 12.22324 
1 1 1   19    9   12 o   39.999   5.2080   17.788   4.0134   17.485   5.7135   18.084   5.6389   39.596   7.4875   40.402   7.2407 -0.8062134 10.41591 
1 1 1   19    9   13 o   30.845   5.9483   11.088   3.9273   14.457   5.4054   7.3204   5.7156   35.743   7.7783   25.948   9.0014 9.794912 11.89652 
1 1 1   19    9   14 o   33.585   6.0000   13.046   4.0278   13.289   5.8860   12.833   5.5235   33.801   8.6663   33.369   8.3004 0.4321518 12.00004 
1 1 1   19    9   15 o   43.506   4.5672   20.254   3.9677   21.684   5.6549   18.867   5.5685   45.101   6.2691   41.910   6.6434 3.190708 9.134383 
1 1 1   19    9   16 o   43.269   4.9877   20.716   4.1358   25.096   5.8664   16.388   5.8317   48.609   6.0342   37.929   7.9434 10.68009 9.975455 
1 1 1   19    9   17 o   33.965   5.8800   13.495   4.1281   18.564   5.8231   8.3742   5.8531   40.729   7.4235   27.200   9.1208 13.52981 11.76001 
1 1 1   19    9   18 o   22.093   6.1606   3.9177   4.0399   2.7341   5.6915   5.1196   5.7354   20.857   8.5470   23.330   8.8747 -2.473120 12.32118 
1 1 1   19    9   19 f   23.116   6.2842   4.5116   4.1581   6.9351   6.0908   2.3962   5.6905   25.653   9.2526   20.580   8.5062 5.073196 12.56846 
1 1 1   19    9   20 o   16.353   5.3647  -4.1266   4.2300  -1.9180   5.8416  -6.5612   6.1333   17.412   7.8696   15.295   7.2930 2.117187 10.72934 
1 1 1   19    9   21 o   23.750   6.1799   2.7998   4.8541  -8.1665   7.3555   11.260   6.4606   16.488   7.8916   31.013   9.5124 -14.52487 12.35971 
1 1 1   19    9   22 o   61.872   3.8806   40.289   4.7805   43.667   6.6829   36.748   6.8413   64.703   5.1643   59.041   5.7937 5.661514 7.761224 
1 1 1   19    9   23 o   53.251   4.8366   30.677   5.0993   31.401   6.8143   29.755   7.6874   54.273   6.2778   52.229   7.3593 2.044342 9.673171 
1 1 1   19    9   24 o   58.021   4.6004   36.481   5.2727   40.812   7.2666   31.666   7.6625   62.072   5.8534   53.970   7.0988 8.101238 9.200869 
1 1 1   19    9   25 o   52.070   5.4537   30.024   5.6517   28.368   8.2283   31.504   7.7763   50.413   8.1608   53.727   7.2369 -3.313713 10.90744 
1 1 1   19    9   26 o   67.126   4.3739   48.120   5.8533   47.157   8.5642   48.964   8.0184   66.306   6.4581   67.945   5.9007 -1.639320 8.747842 
1 1 1   19    9   27 o   25.150   7.4584   4.2274   6.3757   2.2921   9.3982   5.8774   8.6779   24.190   10.493   26.110   10.602 -1.919407 14.91689 
1 1 1   19    9   28 o   37.722   7.5422   17.880   6.3418   10.583   9.0888   24.803   8.8531   30.211   11.249   45.232   10.050 -15.02136 15.08442 
1 1 1   19    9   29 o   31.573   7.4285   11.098   6.2035   2.5523   8.7898   19.579   8.7565   23.700   10.212   39.446   10.791 -15.74589 14.85701 
1 1 1   19    9   30 o   30.739   7.7119   10.947   6.1769   6.4134   8.7072   15.540   8.7642   26.444   10.668   35.033   11.139 -8.589209 15.42379 
1 1 1   19    9   31 o   21.025   6.7055  -1.5601   6.0150  -3.6200   8.5409   0.4669   8.4724   19.941   9.1918   22.110   9.7656 -2.169510 13.41100 
1 1 1   19    9   32 o   30.580   7.7344   11.309   6.0435   9.4887   8.6910   13.014   8.4095   28.887   10.943   32.273   10.933 -3.385305 15.46874 
1 1 1   19    9   33 o   25.143   7.3411   5.2607   6.1321   1.7193   8.8525   8.5274   8.5022   22.785   10.032   27.500   10.720 -4.715639 14.68214 
1 1 1   19    9   34 o   52.562   8.2672   38.796   8.7740   27.699   12.872   48.426   11.991   42.261   13.506   62.864   9.5375 -20.60319 16.53444 
1 1 1   19    9   35 o   41.618   9.3892   26.014   8.7704   29.561   13.206   23.215   11.731   43.789   13.634   39.448   12.913 4.340946 18.77836 
1 1 1   19    9   36 o   34.994   9.3072   17.637   8.8025   20.586   13.326   15.355   11.724   36.795   13.636   33.192   12.670 3.603863 18.61437 
1 1 1   19    9   37 o   32.008   9.0238   13.978   8.8917   9.6625   13.226   17.537   12.011   29.439   12.601   34.578   12.920 -5.139387 18.04769 
1 1 1   19    9   38 o   26.030   8.3133   3.5829   9.2590   0.2298   14.180   6.0751   12.225   25.248   11.716   26.811   11.797 -1.562735 16.62667 
1 1 1   19    9   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19    9   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   10    0 o   53.113   5.3762   30.485   5.5207   28.926   7.7574   32.085   7.8586   51.202   8.0395   55.024   7.1400 0.000000 0.000000 
1 1 1   19   10    1 o   38.802   5.4144   16.963   4.0478   16.569   5.5735   17.403   5.8884   38.383   7.5287   39.221   7.7833 -0.8386803 10.82872 
1 1 1   19   10    2 o   23.616   6.2226   5.4737   3.9754   4.1809   5.8026   6.6173   5.4574   22.368   8.8212   24.865   8.7791 -2.497141 12.44527 
1 1 1   19   10    3 o   28.758   5.7198   8.9389   3.8804   2.8508   5.3890   15.494   5.5919   20.590   8.3569   36.926   7.8120 -16.33646 11.43962 
1 1 1   19   10    4 o   21.264   6.1515   2.9409   4.1659   3.6343   5.7859   2.1944   6.0032   21.814   8.7391   20.714   8.6598 1.099770 12.30300 
1 1 1   19   10    5 o   16.963   5.3633  -3.3624   4.0038   2.3306   5.7363  -8.7706   5.5910   20.529   8.5163   13.396   6.5219 7.133190 10.72667 
1 1 1   19   10    6 o   20.304   5.8279   1.6994   3.9667   5.7114   5.5606  -2.4578   5.6603   23.875   8.8167   16.733   7.6238 7.142149 11.65571 
1 1 1   19   10    7 o   20.091   5.9929   1.0384   4.2468   4.2445   6.0750  -2.0257   5.9391   22.732   9.0065   17.450   7.9084 5.281290 11.98583 
1 1 1   19   10    8 o   27.688   6.2633   8.6953   3.9515   10.066   5.5892   7.3260   5.5873   29.499   8.8079   25.877   8.9072 3.622849 12.52661 
1 1 1   19   10    9 f   29.519   6.2441   10.086   4.0495   7.8087   5.8492   12.183   5.6120   26.594   9.1175   32.445   8.5338 -5.850504 12.48819 
1 1 1   19   10   10 o   28.583   6.5060   9.2524   4.2903   7.1870   6.0146   11.392   6.1217   25.932   9.2102   31.233   9.1916 -5.300873 13.01207 
1 1 1   19   10   11 o   28.867   6.4279   9.5699   4.1464   10.087   5.7612   9.0144   5.9722   29.563   8.9658   28.171   9.2132 1.391375 12.85571 
1 1 1   19   10   12 o   43.602   4.8763   20.342   4.2424   22.048   6.2530   18.887   5.7749   45.284   6.9042   41.919   6.8882 3.365005 9.752673 
1 1 1   19   10   13 o   39.639   5.5195   17.557   4.2712   11.204   5.8489   24.817   6.2520   31.044   8.9362   48.233   6.4810 -17.18890 11.03899 
1 1 1   19   10   14 o   43.687   5.2070   20.923   4.4483   19.390   6.1290   22.630   6.4663   41.611   7.6508   45.762   7.0652 -4.150105 10.41402 
1 1 1   19   10   15 o   34.858   6.2510   14.215   4.4086   16.911   6.2628   11.567   6.2069   38.344   8.3966   31.372   9.2627 6.972614 12.50204 
1 1 1   19   10   16 o   32.984   6.3553   12.840   4.3806   15.544   6.1524   10.059   6.2387   36.601   8.5506   29.368   9.4046 7.232935 12.71061 
1 1 1   19   10   17 o   30.657   6.7852   11.097   4.6460   12.590   6.6338   9.6608   6.5089   32.465   9.5730   28.850   9.6183 3.614506 13.57030 
1 1 1   19   10   18 o   25.762   6.9088   6.7420   4.9355   7.9387   6.3793   4.9577   7.7897   26.787   9.4882   24.737   10.045 2.050449 13.81765 
1 1 1   19   10   19 o   22.596   6.8006   2.3860   5.3867   2.1979   7.4229   2.5953   7.8293   22.246   9.4786   22.946   9.7544 -0.6998138 13.60122 
1 1 1   19   10   20 o   29.405   7.2736   9.5460   5.5675   14.371   7.8710   4.7145   7.8764   34.189   10.502   24.621   10.066 9.568754 14.54719 
1 1 1   19   10   21 o   80.575   3.5730   67.734   5.7491   62.776   7.9853   73.070   8.2839   77.447   5.1554   83.703   4.9484 -6.255806 7.145911 
1 1 1   19   10   22 o   49.162   6.0018   27.544   5.7746   27.137   8.2637   27.932   8.0727   48.305   8.8864   50.020   8.0695 -1.714954 12.00353 
1 1 1   19   10   23 o   52.142   5.9213   30.810   6.0212   27.533   8.2830   34.481   8.7681   48.632   8.8426   55.652   7.8776 -7.019985 11.84268 
1 1 1   19   10   24 o   32.136   8.0685   12.710   6.5245   13.796   9.3950   11.699   9.0678   33.125   11.536   31.146   11.284 1.979637 16.13708 
1 1 1   19   10   25 o   31.918   8.0589   12.477   6.5170   12.401   9.3856   12.548   9.0560   31.866   11.486   31.970   11.307 -0.1037903 16.11778 
1 1 1   19   10   26 o   37.129   7.3793   16.603   6.5201   27.816   9.3264   5.8844   9.1187   47.935   10.050   26.323   10.808 21.61238 14.75863 
1 1 1   19   10   27 o   45.609   7.1306   25.346   6.5287   32.382   9.3626   18.686   9.1085   53.110   8.8144   38.107   11.211 15.00291 14.26123 
1 1 1   19   10   28 o   27.614   7.6633   7.5633   6.4658   12.969   9.2527   2.4045   9.0391   31.770   11.409   23.457   10.234 8.313000 15.32651 
1 1 1   19   10   29 o   22.176   7.3642  -7.6832   8.7950 -20.2725   12.832   3.4699   12.078   18.623   9.2224   25.729   11.484 -7.106636 14.72839 
1 1 1   19   10   30 o   27.635   8.4995   6.7477   8.9669   1.9532   13.159   10.904   12.252   25.531   11.630   29.738   12.398 -4.206366 16.99901 
1 1 1   19   10   31 o   27.170   8.5198   5.2217   9.2248   3.4633   13.553   6.7397   12.592   26.610   12.009   27.731   12.088 -1.121054 17.03954 
1 1 1   19   10   32 o   52.915   8.4204   40.571   9.5426   21.220   14.053   57.127   12.999   36.996   13.945   68.835   9.4421 -31.83953 16.84082 
1 1 1   19   10   33 o   22.864   7.6632  -5.7209   9.3645  -4.6357   13.953  -6.6102   12.632   23.676   11.167   22.053   10.498 1.622772 15.32647 
1 1 1   19   10   34 o   38.574   9.4983   23.996   9.6236   15.274   14.307   31.203   13.006   32.272   13.422   44.876   13.443 -12.60401 18.99669 
1 1 1   19   10   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   10   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   11    0 o   38.769   9.3702   21.159   6.4848   23.494   9.7253   19.290   8.7015   40.998   13.430   36.540   13.070 0.000000 0.000000 
1 1 1   19   11    1 o   54.581   4.4634   31.859   4.8705   31.816   6.7958   31.905   6.9840   54.592   6.2242   54.570   6.3991 0.2191544E-01 8.926869 
1 1 1   19   11    2 o   65.731   3.7007   45.181   4.8563   43.846   6.6366   46.719   7.1252   64.750   5.1248   66.712   5.3402 -1.962090 7.401450 
1 1 1   19   11    3 o   47.067   4.8728   23.903   4.5729   21.485   6.2874   26.619   6.6630   44.453   7.0719   49.682   6.7057 -5.229156 9.745681 
1 1 1   19   11    4 o   41.496   5.9904   19.878   4.8016   20.137   6.6683   19.599   6.9196   41.936   8.2443   41.057   8.6930 0.8796921 11.98071 
1 1 1   19   11    5 o   41.006   6.0133   19.443   4.7518   19.601   6.4184   19.252   7.0687   41.496   8.0199   40.515   8.9621 0.9812431 12.02656 
1 1 1   19   11    6 o   36.052   6.4788   15.466   4.7173   17.820   6.6348   13.058   6.7084   39.099   8.7106   33.006   9.5930 6.092937 12.95762 
1 1 1   19   11    7 o   56.696   4.4115   34.306   5.0010   35.239   7.1705   33.423   6.9783   57.445   6.2412   55.948   6.2364 1.497517 8.822983 
1 1 1   19   11    8 o   59.885   4.1370   37.921   4.9426   36.922   6.7240   39.095   7.2900   59.122   5.6866   60.648   6.0100 -1.526371 8.273905 
1 1 1   19   11    9 o   43.262   5.9298   21.490   4.9422   22.344   7.0098   20.646   6.9689   44.234   8.2309   42.290   8.5384 1.944122 11.85966 
1 1 1   19   11   10 o   53.593   4.6857   30.899   5.0204   32.080   7.2017   29.783   7.0023   54.607   6.5941   52.579   6.6589 2.028465 9.371449 
1 1 1   19   11   11 o   43.139   6.5270   22.695   5.4385   26.023   6.9737   17.529   8.6882   48.879   7.1336   37.398   10.932 11.48067 13.05396 
1 1 1   19   11   12 o   23.637   7.2241   2.2179   6.2609   1.5422   8.9124   2.8764   8.7973   23.261   10.155   24.012   10.278 -0.7503872 14.44817 
1 1 1   19   11   13 o   25.699   7.4370   5.4165   6.0947   4.1026   8.6168   6.7318   8.6216   24.685   10.351   26.712   10.682 -2.026476 14.87394 
1 1 1   19   11   14 f   26.899   7.3403   5.8241   6.2011  -1.9783   8.9084   13.159   8.6373   21.193   9.6311   32.606   11.080 -11.41307 14.68056 
1 1 1   19   11   15 o   32.689   7.8504   12.975   6.2971   17.373   9.0898   8.9173   8.7320   36.846   11.279   28.532   10.922 8.314447 15.70085 
1 1 1   19   11   16 o   27.073   7.6690   7.0697   6.3023   7.2498   8.9009   6.8887   8.9246   27.212   10.864   26.934   10.827 0.2772236 15.33797 
1 1 1   19   11   17 o   30.024   7.8675   10.050   6.3976   14.213   9.3945   6.4506   8.7363   33.558   11.550   26.490   10.686 7.068022 15.73507 
1 1 1   19   11   18 o   47.656   7.8413   28.365   7.3450   32.723   10.775   24.583   10.039   51.411   10.820   43.902   11.352 7.508949 15.68256 
1 1 1   19   11   19 o   28.853   8.1576   8.3459   7.1595   10.999   10.457   6.0043   9.8233   30.845   11.916   26.861   11.144 3.984337 16.31514 
1 1 1   19   11   20 o   38.228   8.5051   19.310   7.2345   20.170   10.533   18.542   9.9539   38.896   12.190   37.561   11.864 1.335163 17.01024 
1 1 1   19   11   21 o   28.747   8.1440   8.7275   7.2553   5.2679   10.583   11.795   9.9658   26.503   11.306   30.992   11.725 -4.488503 16.28806 
1 1 1   19   11   22 o   36.077   9.6316   19.428   9.7023   15.375   14.607   22.628   12.979   33.386   13.689   38.768   13.553 -5.382805 19.26324 
1 1 1   19   11   23 o   31.876   9.3014   13.911   9.7075   10.797   14.540   16.416   13.039   30.281   13.092   33.470   13.216 -3.188463 18.60275 
1 1 1   19   11   24 o   63.035   8.1900   52.521   10.043   63.060   15.021   44.002   13.506   70.028   10.725   56.043   12.381 13.98458 16.38003 
1 1 1   19   11   25 o   28.149   8.7917   5.4886   9.9032   13.373   14.474  -1.4514   13.579   31.718   13.362   24.580   11.429 7.138779 17.58341 
1 1 1   19   11   26 o   35.862   9.7965   19.262   10.137   24.863   14.614   14.067   14.073   39.381   14.319   32.343   13.373 7.037727 19.59309 
1 1 1   19   11   27 o   27.049   8.6766   3.4060   10.139   3.5340   14.674   3.2891   14.027   27.262   12.382   26.837   12.158 0.4255466 17.35324 
1 1 1   19   11   28 o   26.614   8.6031   2.5979   10.315   3.2818   15.088   1.9979   14.133   27.099   12.377   26.129   11.953 0.9699707 17.20624 
1 1 1   19   11   29 o   33.879   9.7749   17.334   10.689   25.331   15.675   10.383   14.614   38.052   14.614   29.706   12.985 8.345562 19.54979 
1 1 1   19   11   30 o   27.029   12.240   0.0000   0.0000  ?   ?    4.9774   14.200  ?   ?    27.029   12.240      ?      ? 
1 1 1   19   11   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   11   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   12    0 o   38.390   11.509   23.770   10.340   38.883   15.481   11.598   13.893   50.986   17.068   25.793   15.444 0.000000 0.000000 
1 1 1   19   12    1 o   77.167   3.8907   62.830   6.0036   63.197   8.4275   62.451   8.5547   77.441   5.4413   76.894   5.5627 0.5469742 7.781426 
1 1 1   19   12    2 o   57.946   5.0266   36.677   5.8196   38.445   8.2343   34.913   8.2259   59.467   6.9234   56.425   7.2893 3.042072 10.05326 
1 1 1   19   12    3 f   35.901   6.7373   15.755   6.3500  -0.9661   9.7171   28.217   8.3890   22.548   10.173   49.254   8.8366 -26.70606 13.47467 
1 1 1   19   12    4 o   56.552   4.9992   34.847   5.6500   33.223   7.8254   36.616   8.1660   55.162   7.0932   57.943   7.0466 -2.780758 9.998381 
1 1 1   19   12    5 o   61.391   4.6126   40.681   5.6433   36.837   7.9526   44.579   8.0092   58.256   6.8256   64.527   6.2061 -6.271133 9.225224 
1 1 1   19   12    6 o   42.885   6.6342   24.495   6.3167   37.216   8.2964   6.9489   9.7434   58.339   7.1106   27.431   11.202 30.90754 13.26844 
1 1 1   19   12    7 o   48.866   6.3247   28.788   5.8571   38.687   8.1555   18.242   8.4171   59.640   6.8373   38.093   10.642 21.54713 12.64937 
1 1 1   19   12    8 o   28.090   7.5012   8.6945   5.8296   6.5898   8.3303   10.714   8.1609   26.237   10.496   29.942   10.719 -3.704519 15.00243 
1 1 1   19   12    9 o   25.105   7.3681   5.0229   6.0867   4.4839   8.7073   5.5380   8.5118   24.780   10.398   25.429   10.442 -0.6484909 14.73615 
1 1 1   19   12   10 o   28.430   12.529   0.0000   0.0000  ?   ?    5.6400   13.840  ?   ?    28.430   12.529      ?      ? 
1 1 1   19   12   11 o   47.907   9.7590   34.074   10.174   42.901   14.634   25.818   14.153   54.882   13.424   40.931   14.168 13.95165 19.51794 
1 1 1   19   12   12 o   54.602   8.8941   42.059   10.278   60.444   14.887   25.317   14.207   69.157   10.764   40.048   14.162 29.10834 17.78813 
1 1 1   19   12   13 o   57.009   9.2447   46.572   10.317   46.444   14.854   46.691   14.340   56.521   13.339   57.497   12.803 -0.9760437 18.48943 
1 1 1   19   12   14 o   39.024   10.016   25.067   10.153   23.162   14.701   26.805   14.040   37.495   14.224   40.553   14.104 -3.057472 20.03135 
1 1 1   19   12   15 o   27.600   8.7098   5.8230   9.8510   3.2597   14.440   8.0543   13.473   26.722   12.175   28.478   12.458 -1.755573 17.41969 
1 1 1   19   12   16 o   24.789   8.1303  -0.9033   9.6024   1.4033   14.220  -2.8367   13.019   25.967   11.925   23.611   11.055 2.356331 16.26062 
1 1 1   19   12   17 o   33.148   9.2788   14.465   9.3853   23.215   14.013   7.3469   12.639   38.238   14.010   28.057   12.169 10.18052 18.55762 
1 1 1   19   12   18 o   30.770   9.0389   10.977   9.2115   16.916   13.753   6.1458   12.405   34.098   13.538   27.442   11.980 6.656185 18.07787 
1 1 1   19   12   19 o   24.842   8.0556  -0.0602   9.1158  -0.1249   13.466  -0.0054   12.385   25.170   11.578   24.515   11.204 0.6550198 16.11122 
1 1 1   19   12   20 o   27.425   8.5619   5.8008   9.1975   5.7034   13.426   5.8869   12.625   27.558   12.217   27.293   11.999 0.2653313 17.12388 
1 1 1   19   12   21 o   26.657   8.3903   3.6084   9.3872  -4.1573   13.533   10.810   13.032   23.460   11.045   29.854   12.633 -6.394056 16.78061 
1 1 1   19   12   22 o   29.026   8.9148   9.1124   9.7452   4.7705   13.886   13.326   13.680   26.912   12.150   31.141   13.049 -4.228951 17.82956 
1 1 1   19   12   23 o   25.876   8.4160   2.0546   10.020   4.3207   14.153  -0.2223   14.187   26.746   12.151   25.006   11.648 1.740013 16.83210 
1 1 1   19   12   24 o   28.142   12.616   0.0000   0.0000  ?   ?    7.0934   14.721  ?   ?    28.142   12.616      ?      ? 
1 1 1   19   12   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   12   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   13    0 o   23.561   13.778   10.056   10.637   10.056   10.637   10.056   10.637   23.561   13.778   23.561   13.778 0.000000 0.000000 
1 1 1   19   13    1 o   39.112   8.3045   21.077   7.5261   29.928   10.797   12.712   10.497   47.139   11.531   31.085   11.954 16.05367 16.60909 
1 1 1   19   13    2 o   28.077   7.9531   7.2395   7.4453  -1.6382   10.597   15.895   10.463   22.388   10.287   33.765   12.132 -11.37692 15.90615 
1 1 1   19   13    3 o   32.163   8.5521   14.047   7.4708   14.600   10.663   13.513   10.470   32.605   12.175   31.721   12.013 0.8843746 17.10417 
1 1 1   19   13    4 o   38.995   8.6741   21.706   7.5494   22.962   10.723   20.473   10.630   40.162   12.242   37.828   12.292 2.333305 17.34823 
1 1 1   19   13    5 f   38.565   8.6331   21.235   7.4524   21.347   10.470   21.120   10.610   38.724   12.157   38.405   12.261 0.3187180 17.26614 
1 1 1   19   13    6 o   45.882   8.1357   28.633   7.4711   30.469   10.483   26.739   10.650   47.878   11.146   43.886   11.854 3.991074 16.27137 
1 1 1   19   13    7 o   34.810   8.5720   17.278   7.3632   19.245   10.410   15.308   10.417   36.590   12.164   33.030   12.082 3.560074 17.14404 
1 1 1   19   13    8 o   52.109   7.5585   35.389   7.6154   33.538   10.817   37.208   10.723   50.271   11.058   53.948   10.307 -3.676834 15.11694 
1 1 1   19   13    9 o   28.958   8.3428   10.054   7.6613   13.386   11.097   7.0200   10.590   31.200   12.230   26.717   11.351 4.482853 16.68552 
1 1 1   19   13   10 o   26.651   8.0327   4.8329   7.8533   14.247   11.724  -2.8280   10.577   31.718   12.529   21.584   10.056 10.13387 16.06541 
1 1 1   19   13   11 o   46.549   8.6081   30.664   8.0918   35.367   12.165   26.932   10.837   49.771   12.280   43.326   12.066 6.444340 17.21618 
1 1 1   19   13   12 o   27.766   8.2996   8.5110   7.8649   9.7025   12.078   7.6339   10.363   28.669   12.148   26.863   11.311 1.806366 16.59915 
1 1 1   19   13   13 o   35.261   8.9112   18.518   7.8975   21.293   12.165   16.496   10.383   36.867   13.098   33.654   12.086 3.212917 17.82240 
1 1 1   19   13   14 o   33.851   8.1392   11.223   8.0157   32.624   12.505  -3.7028   10.443   46.658   12.951   21.045   9.8618 25.61221 16.27839 
1 1 1   19   13   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   13   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   19   13   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0    0 o   15.472   7.5707  -7.5402   7.5170  -1.0123   10.844 -13.5795   10.430   17.986   11.931   12.957   9.3229 0.000000 0.000000 
1 1 1   20    0    1 f   18.464   7.3373   0.4268   5.0274   11.152   7.5189  -8.2453   6.7609   26.361   12.565   10.567   7.5807 0.000000 0.000000 
1 1 1   20    0    2 o   47.288   6.4826   25.489   5.4228   30.031   7.7933   21.226   7.5504   52.957   7.6017   41.620   10.503 0.000000 0.000000 
1 1 1   20    0    3 o   36.378   7.7528   17.079   4.9980   21.713   7.4538   13.293   6.7369   42.453   10.125   30.303   11.743 0.000000 0.000000 
1 1 1   20    0    4 o   50.272   5.7768   27.758   5.4037   25.920   7.6007   29.638   7.6841   47.910   8.7587   52.635   7.5346 0.000000 0.000000 
1 1 1   20    0    5 o   60.257   4.2271   38.093   4.9963   40.071   7.2946   36.346   6.8575   61.751   6.0111   58.763   5.9449 0.000000 0.000000 
1 1 1   20    0    6 o   37.776   7.8751   18.833   5.3995   13.074   7.5209   24.958   7.7568   29.163   12.607   46.390   9.4417 0.000000 0.000000 
1 1 1   20    0    7 o   16.790   7.3372   2.7204   4.8322   0.5773   6.8761   4.8115   6.7922   15.020   9.7801   18.560   10.940 0.000000 0.000000 
1 1 1   20    0    8 o   30.134   7.6148   12.449   5.3525   3.6905   7.4136   21.987   7.7359   17.868   10.979   42.400   10.554 0.000000 0.000000 
1 1 1   20    0    9 o   21.551   8.0226   6.9355   4.8505   3.4106   6.7519   10.695   6.9728   17.153   10.509   25.950   12.125 0.000000 0.000000 
1 1 1   20    0   10 o   35.615   7.8041   17.104   5.2261   11.007   7.2395   23.739   7.5520   26.231   12.348   44.999   9.5462 0.000000 0.000000 
1 1 1   20    0   11 o   64.866   4.0128   43.793   5.1048   38.520   7.0114   49.742   7.4468   60.526   5.8947   69.207   5.4464 0.000000 0.000000 
1 1 1   20    0   12 o   36.816   6.5086   16.987   4.9416   5.9729   6.6812   30.289   7.3426   19.696   11.155   53.935   6.7097 0.000000 0.000000 
1 1 1   20    0   13 o   43.055   6.5459   21.748   4.9362   21.158   6.7623   22.420   7.2221   42.507   9.0555   43.603   9.4549 0.000000 0.000000 
1 1 1   20    0   14 o   63.975   4.1762   42.672   5.2385   39.186   7.0577   46.949   7.8172   61.029   5.8830   66.921   5.9289 0.000000 0.000000 
1 1 1   20    0   15 o   66.867   3.7000   46.251   4.8756   44.311   6.6102   48.567   7.2204   65.361   5.1184   68.374   5.3443 0.000000 0.000000 
1 1 1   20    0   16 o   51.269   5.7499   28.972   5.3771   23.724   7.2318   35.460   8.0413   45.339   8.9545   57.200   7.2155 0.000000 0.000000 
1 1 1   20    0   17 o   23.290   7.0078   7.6424   4.5409   14.122   5.9920  -1.0991   6.9598   32.622   10.450   13.958   9.3403 0.000000 0.000000 
1 1 1   20    0   18 o   39.748   7.3862   19.691   5.0272   19.841   6.6619   19.492   7.6613   40.752   9.4042   38.743   11.392 0.000000 0.000000 
1 1 1   20    0   19 o   31.903   7.8200   14.670   4.7065   17.121   6.1443   11.188   7.3215   37.427   9.5077   26.380   12.418 0.000000 0.000000 
1 1 1   20    0   20 o   52.614   4.9649   29.557   4.9778   29.009   6.4264   30.378   7.8703   52.060   6.3271   53.168   7.6529 0.000000 0.000000 
1 1 1   20    0   21 o   19.737   6.7880   4.2779   4.4574   11.198   5.7167  -6.4520   7.1187   27.874   10.822   11.601   8.1977 0.000000 0.000000 
1 1 1   20    0   22 o   29.676   6.9184   13.387   5.0255   20.713   6.4385   1.9657   8.0396   42.396   8.5628   16.956   10.869 0.000000 0.000000 
1 1 1   20    0   23 o   53.894   4.5806   30.907   4.6527   30.316   5.8590   31.916   7.6552   53.650   5.5677   54.138   7.2752 0.000000 0.000000 
1 1 1   20    0   24 f   24.584   8.5112   9.7089   4.8188   9.6397   5.9846   9.8366   8.1262   24.861   11.253   24.307   12.772 0.000000 0.000000 
1 1 1   20    0   25 o   35.255   6.9410   17.841   4.5069   22.263   5.6252   9.9143   7.5316   46.030   6.1781   24.480   12.431 0.000000 0.000000 
1 1 1   20    0   26 o   59.530   4.5485   37.405   5.0341   36.674   6.2057   38.812   8.6087   59.241   5.3186   59.819   7.3803 0.000000 0.000000 
1 1 1   20    0   27 o   35.680   7.5172   17.500   4.6616   19.412   5.7969   14.000   7.8422   41.388   7.7821   29.972   12.864 0.000000 0.000000 
1 1 1   20    0   28 o   31.952   8.2614   15.062   4.9074   16.064   6.0333   13.102   8.4357   35.752   9.7751   28.151   13.321 0.000000 0.000000 
1 1 1   20    0   29 o   21.412   7.3466   3.1240   4.6080  -3.8731   5.8023   15.074   7.5826   11.106   7.7246   31.718   12.499 0.000000 0.000000 
1 1 1   20    0   30 o   14.428   6.7581  -2.7878   4.7820  -7.1999   6.0126   4.8073   7.8887   9.9727   7.1533   18.884   11.468 0.000000 0.000000 
1 1 1   20    0   31 o   25.156   6.8677   8.5405   5.0914   17.484   6.5775  -4.8291   8.0420   37.157   10.249   13.155   9.1449 0.000000 0.000000 
1 1 1   20    0   32 o   18.723   7.9009   4.7160   4.9876   3.8090   6.3534   6.1726   8.0516   17.154   10.358   20.292   11.933 0.000000 0.000000 
1 1 1   20    0   33 o   24.830   7.2967   0.2763   5.5712 -12.9991   7.0700   22.024   9.0491   9.5005   6.9597   40.159   12.827 0.000000 0.000000 
1 1 1   20    0   34 o   19.727   8.0071   4.5009   5.2451   0.0980   6.9085   10.492   8.0589   14.571   9.6117   24.884   12.809 0.000000 0.000000 
1 1 1   20    0   35 o   16.168   7.4872  -0.0635   5.9039  -4.0305   8.1700   4.2720   8.5410   13.568   9.3956   18.768   11.660 0.000000 0.000000 
1 1 1   20    0   36 f   32.112   9.6191   16.211   6.1805   17.138   9.3557   15.494   8.2326   32.685   14.053   31.539   13.139 0.000000 0.000000 
1 1 1   20    0   37 o   15.987   7.5595  -1.0167   6.5427  -5.8354   10.533   2.0103   8.3485   14.971   10.412   17.003   10.962 0.000000 0.000000 
1 1 1   20    0   38 o   17.367   8.2809  -2.1681   7.5133   4.1588   12.478  -5.7663   9.4103   20.730   13.378   14.004   9.7629 0.000000 0.000000 
1 1 1   20    0   39 o   71.027   6.3682   56.151   8.7896   61.111   12.897   51.849   12.011   74.142   8.9120   67.911   9.0990 0.000000 0.000000 
1 1 1   20    0   40 o  126.969   6.6885  169.152   16.885  169.152   16.885  169.152   16.885  126.969   6.6885  126.969   6.6885 0.000000 0.000000 
1 1 1   20    0   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    0   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    1    0 o   19.492   7.9019   5.5280   4.9403   3.3111   7.3062   7.3955   6.7058   17.488   10.824   21.496   11.516 0.000000 0.000000 
1 1 1   20    1    1 o   41.442   4.7354   18.424   3.8159   16.288   5.3673   20.607   5.4262   38.554   7.2276   44.330   6.1202 -5.776031 9.470715 
1 1 1   20    1    2 o   31.681   5.4798   11.202   3.4852   13.911   4.9860   8.6132   4.8735   35.548   7.2642   27.814   8.2063 7.733984 10.95954 
1 1 1   20    1    3 o   45.746   4.2234   22.126   3.8091   25.749   5.3238   18.327   5.4522   49.827   5.3424   41.666   6.5428 8.160805 8.446845 
1 1 1   20    1    4 o   41.168   4.3893   18.021   3.4963   21.136   5.0263   15.100   4.8665   45.070   5.5761   37.266   6.7800 7.803970 8.778502 
1 1 1   20    1    5 o   53.120   3.5601   29.135   3.7684   25.954   5.2453   32.528   5.4175   50.054   5.2397   56.185   4.8211 -6.130924 7.120217 
1 1 1   20    1    6 f   36.382   5.0170   14.501   3.5180   15.144   5.0340   13.887   4.9184   37.218   7.0196   35.545   7.1700 1.673351 10.03407 
1 1 1   20    1    7 o   28.148   5.9037   8.7826   3.6505   6.3567   5.1424   11.247   5.1831   24.711   8.5414   31.585   8.1522 -6.874763 11.80733 
1 1 1   20    1    8 o   35.271   5.1179   13.850   3.5724   8.1332   5.0105   19.762   5.0949   27.078   8.3917   43.465   5.8610 -16.38655 10.23581 
1 1 1   20    1    9 o   49.325   3.6417   25.284   3.5800   23.382   5.1277   27.091   5.0004   47.423   5.4064   51.227   4.8806 -3.804283 7.283483 
1 1 1   20    1   10 o   34.217   5.3901   13.065   3.6190   10.114   5.0264   16.241   5.2149   29.926   8.1708   38.509   7.0321 -8.583368 10.78021 
1 1 1   20    1   11 o   39.932   4.5437   17.067   3.5407   18.688   5.0615   15.514   4.9549   42.176   6.0005   37.687   6.8245 4.489025 9.087315 
1 1 1   20    1   12 o   34.500   5.2930   13.289   3.5570   15.201   5.0618   11.424   4.9995   37.182   7.0622   31.819   7.8860 5.362711 10.58595 
1 1 1   20    1   13 o   22.518   5.7544   4.4902   3.5550   7.7160   4.9388   1.0219   5.1211   26.371   8.3599   18.665   7.9099 7.706118 11.50887 
1 1 1   20    1   14 o   44.428   4.0885   20.682   3.6146   23.528   5.2198   18.061   5.0102   47.460   5.4992   41.395   6.0516 6.064251 8.177040 
1 1 1   20    1   15 o   29.972   5.7232   10.203   3.5281   11.385   4.9764   9.0092   5.0028   31.721   7.8713   28.223   8.3105 3.498547 11.44648 
1 1 1   20    1   16 o   22.274   5.8443   4.1728   3.6229   1.3499   5.0333   7.2076   5.2187   18.823   7.9025   25.726   8.6124 -6.902193 11.68860 
1 1 1   20    1   17 o   27.511   5.6235   8.2005   3.4759   12.375   5.0357   4.4024   4.8037   33.158   7.7290   21.865   8.1705 11.29369 11.24694 
1 1 1   20    1   18 f   20.495   5.5970   2.2794   3.5513  -1.7527   4.9433   6.5798   5.1051   16.110   7.2626   24.880   8.5182 -8.769310 11.19396 
1 1 1   20    1   19 o   16.943   5.2394  -1.0579   3.4844  -3.8707   4.8812   1.8645   4.9754   14.599   6.8128   19.287   7.9617 -4.688137 10.47871 
1 1 1   20    1   20 o   40.968   4.5277   18.015   3.5848   21.041   5.1072   15.076   5.0330   44.871   5.6910   37.065   7.0437 7.805813 9.055407 
1 1 1   20    1   21 o   62.119   2.7671   39.403   3.4377   39.796   4.8668   39.012   4.8565   62.433   3.8977   61.805   3.9289 0.6281624 5.534268 
1 1 1   20    1   22 o   54.361   3.3638   30.487   3.6570   30.133   5.1623   30.844   5.1813   54.037   4.7766   54.684   4.7375 -0.6468658 6.727506 
1 1 1   20    1   23 o   41.207   4.1537   17.811   3.4205   16.849   4.7720   18.827   4.9053   40.036   5.9597   42.379   5.7874 -2.343071 8.307307 
1 1 1   20    1   24 o   51.859   3.4742   27.862   3.6027   27.644   5.1309   28.074   5.0599   51.639   4.9681   52.079   4.8579 -0.4399071 6.948436 
1 1 1   20    1   25 o   36.727   4.6682   14.733   3.3033   14.603   4.6110   14.871   4.7346   36.583   6.5378   36.870   6.6651 -0.2864342 9.336333 
1 1 1   20    1   26 o   20.242   5.7341   2.7915   3.5407   3.7200   5.0579   1.8992   4.9582   21.260   8.2723   19.225   7.9427 2.034920 11.46813 
1 1 1   20    1   27 o   33.928   5.1610   12.852   3.3983   11.944   4.7394   13.814   4.8752   32.607   7.4304   35.248   7.1647 -2.640701 10.32204 
1 1 1   20    1   28 f   53.551   3.4708   29.816   3.7166   30.319   5.2410   29.308   5.2712   54.030   4.8501   53.073   4.9660 0.9569168 6.941554 
1 1 1   20    1   29 o   65.186   2.7396   43.747   3.5508   48.916   5.0111   38.534   5.0321   69.171   3.6222   61.201   4.1112 7.970020 5.479257 
1 1 1   20    1   30 o   38.355   5.2449   16.903   3.8571   12.632   5.7840   20.324   5.1761   32.901   8.6681   43.808   5.9077 -10.90706 10.48986 
1 1 1   20    1   31 o   42.130   4.3333   18.794   3.6437   20.501   5.2567   17.216   5.0552   44.030   5.9695   40.230   6.2829 3.799995 8.666587 
1 1 1   20    1   32 o   30.851   5.9652   10.963   3.8050   12.185   5.3418   9.7045   5.4212   32.617   8.1929   29.086   8.6725 3.531055 11.93041 
1 1 1   20    1   33 o   30.565   6.3995   10.881   4.1896   11.534   6.0283   10.270   5.8267   31.389   9.0842   29.740   9.0161 1.649193 12.79896 
1 1 1   20    1   34 o   26.608   6.4349   7.9171   4.1331   8.5090   5.7412   7.2804   5.9547   27.336   9.0332   25.880   9.1671 1.455238 12.86987 
1 1 1   20    1   35 o   20.722   6.1889   1.3711   4.5085  -1.5092   6.2735   4.4475   6.4836   18.227   8.2012   23.216   9.2709 -4.988827 12.37778 
1 1 1   20    1   36 o   24.904   6.5872   6.2916   4.4168   6.2414   6.3282   6.3393   6.1675   24.900   9.3633   24.907   9.2678 -0.7503510E-02 13.17434 
1 1 1   20    1   37 o   43.388   5.8772   23.856   4.9127   34.474   6.5738   10.425   7.3933   57.040   5.7624   29.735   10.245 27.30570 11.75441 
1 1 1   20    1   38 o   29.253   7.3844   10.066   5.6497   5.8320   9.1542   12.671   7.1803   26.274   10.815   32.232   10.057 -5.958038 14.76887 
1 1 1   20    1   39 o   36.378   12.199   17.344   10.471   17.344   10.471  ?   ?    36.378   12.199  ?   ?       ?      ? 
1 1 1   20    1   40 o   25.130   10.831   0.0000   0.0000  ?   ?    3.4651   9.8932  ?   ?    25.130   10.831      ?      ? 
1 1 1   20    1   41 o   71.061   5.7702   55.299   8.0010   71.981   13.181   45.566   10.068   78.936   8.3490   63.185   7.9671 15.75121 11.54041 
1 1 1   20    1   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    1   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    1   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    1   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    1   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    1   47 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    2    0 o   29.993   8.7736   13.593   5.2718   11.967   7.5529   15.137   7.3617   27.476   12.631   32.509   12.181 0.000000 0.000000 
1 1 1   20    2    1 o   35.690   5.0490   13.884   3.5358   16.203   5.0169   11.595   4.9840   39.204   6.3984   32.176   7.8122 7.028316 10.09804 
1 1 1   20    2    2 o   35.980   5.1752   14.613   3.7114   22.068   5.2711   7.2821   5.2266   45.985   5.7312   25.975   8.6189 20.01070 10.35045 
1 1 1   20    2    3 o   31.009   5.5298   10.823   3.5408   14.453   4.9980   7.1660   5.0169   36.282   7.1421   25.736   8.4442 10.54514 11.05959 
1 1 1   20    2    4 o   32.907   5.5632   12.133   3.6249   13.723   5.1900   10.618   5.0650   35.119   7.6037   30.695   8.1227 4.423967 11.12634 
1 1 1   20    2    5 o   33.884   5.2171   12.613   3.5578   8.0912   4.9348   17.507   5.1340   27.001   8.3200   40.766   6.2969 -13.76483 10.43425 
1 1 1   20    2    6 o   48.212   3.7838   24.277   3.6221   21.264   5.1624   27.197   5.0833   45.121   5.7206   51.302   4.9542 -6.181725 7.567693 
1 1 1   20    2    7 o   37.892   4.8246   15.504   3.5554   13.016   4.9421   18.174   5.1187   34.223   7.4287   41.562   6.1580 -7.338196 9.649182 
1 1 1   20    2    8 o   58.989   3.0843   35.722   3.6377   35.542   5.1972   35.894   5.0935   58.824   4.4176   59.154   4.3053 -0.3302956 6.168514 
1 1 1   20    2    9 o   33.780   5.2042   12.699   3.5154   16.516   4.9474   8.8073   4.9960   39.562   6.2527   27.997   8.3209 11.56542 10.40830 
1 1 1   20    2   10 o   31.011   5.7068   10.891   3.5731   10.758   5.0428   11.026   5.0636   30.819   8.0818   31.204   8.0594 -0.3851585 11.41356 
1 1 1   20    2   11 o   32.269   5.5024   11.794   3.5488   14.273   4.9927   9.2627   5.0451   35.924   7.2029   28.613   8.3201 7.311451 11.00478 
1 1 1   20    2   12 o   57.230   3.1466   33.724   3.5939   36.495   5.1153   31.024   5.0505   59.610   4.2907   54.851   4.6038 4.758595 6.293229 
1 1 1   20    2   13 o   53.554   3.4370   29.607   3.6546   25.068   5.0327   34.671   5.3158   49.121   5.1227   57.986   4.5837 -8.864979 6.874059 
1 1 1   20    2   14 o   73.091   2.5464   54.452   3.7223   54.175   5.2513   54.733   5.2769   72.903   3.6016   73.278   3.6006 -0.3745499 5.092724 
1 1 1   20    2   15 o   58.523   3.1374   35.254   3.6716   35.851   5.1827   34.653   5.2024   59.038   4.3893   58.007   4.4842 1.030537 6.274870 
1 1 1   20    2   16 o   46.461   3.9007   22.533   3.6232   21.787   5.0475   23.326   5.2041   45.664   5.5268   47.257   5.5061 -1.593498 7.801473 
1 1 1   20    2   17 o   28.855   5.8279   9.4308   3.5905   7.4010   5.1457   11.357   5.0124   26.005   8.5519   31.705   7.9196 -5.699398 11.65574 
1 1 1   20    2   18 o   29.844   5.7169   10.064   3.4958   10.081   4.8852   10.046   5.0046   29.886   8.0088   29.802   8.1602 0.8312225E-01 11.43370 
1 1 1   20    2   19 o   36.709   5.0942   14.854   3.6063   16.081   5.1473   13.671   5.0540   38.336   6.9710   35.083   7.4302 3.253078 10.18840 
1 1 1   20    2   20 o   72.489   2.5341   53.547   3.6682   55.103   5.0973   51.876   5.2829   73.625   3.4617   71.353   3.7019 2.271523 5.068271 
1 1 1   20    2   21 o   28.748   5.7480   9.1657   3.5210   11.882   5.1384   6.7609   4.8345   32.453   7.9652   25.043   8.2893 7.409449 11.49596 
1 1 1   20    2   22 o   16.132   5.0576  -2.4774   3.4364  -6.4536   4.7429   1.9165   4.9859   12.926   6.2228   19.338   7.9746 -6.411756 10.11522 
1 1 1   20    2   23 f   19.955   5.6551   2.4713   3.5151   0.4536   5.0733   4.3343   4.8748   18.069   7.7717   21.840   8.2170 -3.771397 11.31012 
1 1 1   20    2   24 o   32.018   5.5180   11.580   3.5023   11.257   4.8185   11.943   5.0994   31.582   7.6896   32.454   7.9161 -0.8714542 11.03607 
1 1 1   20    2   25 f   21.398   5.7079   3.7027   3.4766   6.3693   4.9446   1.0955   4.8892   24.450   8.3828   18.345   7.7493 6.104834 11.41587 
1 1 1   20    2   26 o   16.575   5.2047  -0.9486   3.4531  -1.2812   4.8462  -0.6055   4.9214   16.242   7.2610   16.909   7.4588 -0.6663284 10.40942 
1 1 1   20    2   27 o   18.091   5.4211   0.5688   3.4967  -1.8909   4.9926   2.9369   4.8988   16.018   7.2556   20.164   8.0566 -4.145750 10.84217 
1 1 1   20    2   28 o   19.668   5.7030   2.2707   3.5932   1.6361   5.0837   2.9043   5.0795   19.039   7.9649   20.296   8.1645 -1.257645 11.40605 
1 1 1   20    2   29 o   35.383   5.1432   14.474   3.6103   20.754   5.0422   7.8685   5.1716   44.353   5.6842   26.412   8.5731 17.94064 10.28631 
1 1 1   20    2   30 o   32.154   5.6754   11.897   3.8578   17.251   5.4702   6.5983   5.4413   39.412   7.2079   24.897   8.7686 14.51465 11.35089 
1 1 1   20    2   31 o   56.628   3.5459   33.300   3.9963   29.103   5.5416   37.846   5.7683   52.813   5.2465   60.444   4.7716 -7.630596 7.091814 
1 1 1   20    2   32 o   39.836   5.5566   17.718   4.3352   14.300   6.0165   21.409   6.2521   35.136   8.6161   44.537   7.0190 -9.401253 11.11325 
1 1 1   20    2   33 o   69.656   3.3853   50.405   4.7136   52.592   6.7050   48.267   6.6278   71.193   4.7090   68.120   4.8648 3.073074 6.770620 
1 1 1   20    2   34 o   51.579   4.6881   28.634   4.8353   27.960   6.7705   29.334   6.9077   50.953   6.6440   52.205   6.6159 -1.252922 9.376130 
1 1 1   20    2   35 o   48.398   5.1087   25.547   4.9344   27.651   7.0470   23.523   6.9114   50.488   6.9790   46.308   7.4624 4.179443 10.21731 
1 1 1   20    2   36 o   48.815   5.9400   27.195   5.6063   22.575   7.8849   31.919   7.9727   43.680   9.3027   53.950   7.3889 -10.27070 11.88007 
1 1 1   20    2   37 o   33.839   7.8806   13.803   6.7118   6.2963   9.4936   21.304   9.4901   26.846   11.026   40.832   11.262 -13.98559 15.76114 
1 1 1   20    2   38 o   64.472   5.6251   47.034   7.0916   38.093   10.269   55.185   9.8054   57.680   8.9017   71.265   6.8795 -13.58537 11.25021 
1 1 1   20    2   39 o   31.316   8.3377   11.408   7.3316   6.9142   10.627   15.490   10.128   27.946   11.592   34.686   11.987 -6.740620 16.67538 
1 1 1   20    2   40 o   24.026   7.5980   0.9448   7.4763   1.1007   11.175   0.8185   10.059   24.547   10.998   23.505   10.486 1.041468 15.19598 
1 1 1   20    2   41 o   23.134   7.5088  -1.1383   7.8964   2.4722   11.721  -4.1390   10.685   24.982   11.227   21.285   9.9745 3.696222 15.01768 
1 1 1   20    2   42 o   23.577   10.949  -1.8938   12.414  -1.8938   12.414  ?   ?    23.577   10.949  ?   ?       ?      ? 
1 1 1   20    2   43 o   58.351   14.161   0.0000   0.0000  ?   ?    50.881   16.382  ?   ?    58.351   14.161      ?      ? 
1 1 1   20    2   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    2   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    2   46 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    3    0 o   55.440   4.7575   32.571   5.2332   31.306   7.6222   33.698   7.1977   54.744   6.8893   56.135   6.5628 0.000000 0.000000 
1 1 1   20    3    1 o   54.111   3.3912   30.206   3.6566   33.737   5.2593   26.902   5.0875   57.240   4.5941   50.982   4.9895 6.258385 6.782398 
1 1 1   20    3    2 o   72.813   2.6173   54.130   3.8048   56.881   5.3299   51.273   5.4331   74.752   3.5650   70.874   3.8329 3.877739 5.234572 
1 1 1   20    3    3 o   46.359   4.0006   22.538   3.5807   30.465   5.2425   15.606   4.9024   54.306   4.8268   38.412   6.3813 15.89391 8.001221 
1 1 1   20    3    4 o   47.661   3.8679   23.655   3.6539   19.718   5.0481   27.986   5.2955   43.372   5.8196   51.950   5.0967 -8.578526 7.735879 
1 1 1   20    3    5 o   48.459   3.7694   24.607   3.6216   21.419   5.1881   27.637   5.0579   45.226   5.7357   51.691   4.8924 -6.464989 7.538816 
1 1 1   20    3    6 o   55.879   3.2684   32.194   3.6352   28.249   5.0684   36.372   5.2166   52.270   4.8483   59.489   4.3845 -7.219242 6.536805 
1 1 1   20    3    7 o   63.763   2.9192   41.665   3.7227   41.396   5.2496   41.937   5.2798   63.555   4.1300   63.970   4.1268 -0.4152946 5.838411 
1 1 1   20    3    8 o   62.214   2.8914   39.828   3.5795   35.886   5.1186   43.602   5.0075   59.097   4.3307   65.331   3.8324 -6.234253 5.782899 
1 1 1   20    3    9 o   63.184   2.9960   40.907   3.7648   35.344   5.2035   47.017   5.4539   58.604   4.4395   67.763   4.0242 -9.159527 5.991967 
1 1 1   20    3   10 o   43.602   4.1197   20.011   3.5819   18.427   5.0879   21.567   5.0434   41.793   6.0870   45.412   5.5530 -3.619381 8.239381 
1 1 1   20    3   11 o   57.661   3.2076   34.270   3.6897   31.199   5.1654   37.470   5.2724   54.960   4.6992   60.363   4.3673 -5.402256 6.415236 
1 1 1   20    3   12 o   34.959   5.3337   13.754   3.6267   15.779   5.0834   11.656   5.1756   37.890   6.9689   32.027   8.0763 5.863365 10.66737 
1 1 1   20    3   13 o   33.931   5.3786   12.917   3.5651   12.130   5.0316   13.711   5.0520   32.802   7.7778   35.060   7.4311 -2.258522 10.75712 
1 1 1   20    3   14 o   30.447   5.8508   10.558   3.6748   11.779   5.1570   9.2971   5.2378   32.243   8.0202   28.650   8.5208 3.593056 11.70166 
1 1 1   20    3   15 f   37.013   4.9542   15.019   3.5637   18.187   5.0476   11.871   5.0322   41.564   6.0721   32.462   7.8300 9.102112 9.908499 
1 1 1   20    3   16 o   37.829   4.9908   15.553   3.6929   16.706   5.2154   14.393   5.2298   39.688   6.5705   35.971   7.5140 3.716591 9.981587 
1 1 1   20    3   17 o   46.466   3.8280   22.476   3.5528   23.887   5.0460   21.089   5.0030   47.964   5.2602   44.969   5.5627 2.994457 7.655950 
1 1 1   20    3   18 o   60.814   3.0702   37.997   3.7288   39.542   5.2153   36.381   5.3334   62.131   4.1970   59.496   4.4822 2.634594 6.140415 
1 1 1   20    3   19 o   65.759   2.8165   44.209   3.7005   41.687   5.2033   46.791   5.2637   63.828   4.0760   67.691   3.8880 -3.863728 5.633022 
1 1 1   20    3   20 o   50.630   3.5599   26.546   3.6006   24.844   5.0258   28.342   5.1608   48.927   5.1360   52.333   4.9308 -3.405529 7.119764 
1 1 1   20    3   21 o   30.198   5.8138   10.380   3.6458   8.5470   5.1678   12.196   5.1441   27.559   8.5187   32.838   7.9140 -5.279139 11.62756 
1 1 1   20    3   22 o   25.357   5.8714   6.9105   3.5560   9.2952   4.9592   4.3867   5.1018   28.617   8.2257   22.097   8.3806 6.520048 11.74289 
1 1 1   20    3   23 o   24.579   6.0422   6.3718   3.6579   7.2695   5.0616   5.3905   5.2923   25.724   8.4818   23.434   8.6077 2.289091 12.08441 
1 1 1   20    3   24 o   22.086   5.9244   4.4072   3.6077   4.2102   5.1548   4.5963   5.0510   21.902   8.3897   22.271   8.3670 -0.3683510 11.84877 
1 1 1   20    3   25 o   23.118   5.9215   4.8831   3.7001   1.8100   5.1781   8.0894   5.2891   19.400   8.0722   26.836   8.6659 -7.435461 11.84309 
1 1 1   20    3   26 o   27.195   5.7513   8.2178   3.5956   11.975   5.0700   4.4158   5.1000   32.380   7.8903   22.011   8.3699 10.36923 11.50269 
1 1 1   20    3   27 o   25.532   6.0363   7.1337   3.7157   9.2235   5.1818   4.9220   5.3309   28.303   8.4870   22.761   8.5860 5.541878 12.07258 
1 1 1   20    3   28 o   28.639   6.1157   9.4550   3.8465   7.7035   5.4944   11.139   5.3868   26.281   8.8369   30.997   8.4567 -4.715300 12.23140 
1 1 1   20    3   29 o   19.848   5.9516   1.1923   4.1669   2.9511   5.7785  -0.7131   6.0143   21.205   8.6378   18.492   8.1899 2.712982 11.90321 
1 1 1   20    3   30 o   15.142   5.0922  -8.0760   4.3401 -13.6977   6.0954  -2.2948   6.1812   12.588   6.2555   17.696   8.0368 -5.107770 10.18441 
1 1 1   20    3   31 o   17.773   5.7233  -2.6014   4.4879  -3.5767   6.2095  -1.5348   6.4937   16.945   7.8210   18.601   8.3579 -1.655769 11.44657 
1 1 1   20    3   32 o   36.531   6.4767   15.737   4.7918   12.147   6.6477   19.621   6.9132   31.923   9.6208   41.138   8.6735 -9.214430 12.95331 
1 1 1   20    3   33 o   41.436   6.6538   20.380   5.3883   19.739   7.5140   21.059   7.7310   40.754   9.4032   42.117   9.4165 -1.362911 13.30753 
1 1 1   20    3   34 o  103.830   3.0004  110.926   6.2230  116.646   9.0788  105.858   8.5465  106.329   4.2692  101.331   4.2171 4.998543 6.000851 
1 1 1   20    3   35 o   55.819   6.0295   35.143   6.7279   36.336   9.6985   34.036   9.3411   56.714   8.5503   54.924   8.5036 1.789776 12.05902 
1 1 1   20    3   36 o   83.311   4.4625   74.599   7.4186   77.255   10.291   71.726   10.704   85.089   6.0474   81.533   6.5640 3.556152 8.925076 
1 1 1   20    3   37 o   40.202   8.2688   21.009   7.0452   20.722   10.159   21.274   9.7785   39.804   11.873   40.601   11.512 -0.7970619 16.53764 
1 1 1   20    3   38 o   63.123   6.0490   45.295   7.6022   47.337   10.473   43.021   11.053   65.058   8.0490   61.188   9.0318 3.870052 12.09798 
1 1 1   20    3   39 o   26.841   7.9679   5.8150   7.3362   9.2395   10.320   2.3163   10.431   29.030   11.654   24.652   10.869 4.377586 15.93582 
1 1 1   20    3   40 o   38.729   8.2714   20.914   7.4624   12.635   10.490   29.398   10.618   30.858   11.932   46.600   11.458 -15.74165 16.54283 
1 1 1   20    3   41 o   31.004   8.5103   12.634   7.6357   9.3755   10.632   16.105   10.974   28.440   11.672   33.569   12.388 -5.129557 17.02067 
1 1 1   20    3   42 o   44.249   10.964   34.521   12.739   24.023   18.885   43.288   17.256   37.446   15.488   51.053   15.524 -13.60701 21.92842 
1 1 1   20    3   43 o   25.945   12.304   0.0000   0.0000  ?   ?   -3.4686   17.210  ?   ?    25.945   12.304      ?      ? 
1 1 1   20    3   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    3   45 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    4    0 o  117.021   2.6391  138.734   6.1534  138.141   8.4635  139.399   8.9624  116.797   3.6309  117.246   3.8310 0.000000 0.000000 
1 1 1   20    4    1 o  105.001   2.1712  110.051   4.4956  122.021   7.0991  102.037   5.8088  109.612   3.2383  100.391   2.8931 9.220924 4.342394 
1 1 1   20    4    2 o   66.726   2.7977   45.523   3.7199   40.466   5.1712   50.945   5.3550   62.827   4.1155   70.625   3.7911 -7.798397 5.595497 
1 1 1   20    4    3 o   58.902   3.0988   35.769   3.6411   33.506   5.2104   37.928   5.0904   57.005   4.5701   60.798   4.1863 -3.793041 6.197603 
1 1 1   20    4    4 o   49.396   3.7209   25.471   3.6554   22.392   5.1517   28.593   5.1874   46.265   5.5675   52.528   4.9378 -6.262211 7.441728 
1 1 1   20    4    5 o   47.703   3.7649   23.761   3.5742   21.007   5.0272   26.575   5.0825   44.796   5.6112   50.610   5.0213 -5.813793 7.529850 
1 1 1   20    4    6 o   39.941   4.5068   16.928   3.5949   16.619   5.1918   17.213   4.9826   39.520   6.5686   40.362   6.1724 -0.8419952 9.013634 
1 1 1   20    4    7 o   45.760   3.9430   21.804   3.5807   18.354   4.9024   25.748   5.2425   41.790   5.8655   49.729   5.2711 -7.938881 7.885918 
1 1 1   20    4    8 o   38.881   4.7365   16.289   3.6071   17.101   5.2090   15.540   4.9999   40.126   6.4908   37.636   6.8998 2.489643 9.472989 
1 1 1   20    4    9 o   34.320   5.2970   13.167   3.5335   13.510   4.9358   12.806   5.0607   34.861   7.3129   33.779   7.6650 1.081879 10.59395 
1 1 1   20    4   10 o   56.275   3.3636   32.647   3.7796   30.157   5.2375   35.354   5.4596   54.004   4.8492   58.545   4.6627 -4.541019 6.727236 
1 1 1   20    4   11 o   76.294   2.4506   59.200   3.7387   59.558   5.3424   58.856   5.2338   76.511   3.4913   76.078   3.4398 0.4328842 4.901113 
1 1 1   20    4   12 o   50.300   3.6596   26.245   3.6809   25.586   5.1506   26.934   5.2622   49.650   5.1869   50.950   5.1641 -1.299801 7.319293 
1 1 1   20    4   13 o   61.517   3.1093   38.793   3.8211   36.366   5.2915   41.438   5.5239   59.491   4.4472   63.543   4.3466 -4.051437 6.218570 
1 1 1   20    4   14 o   45.271   3.9296   21.438   3.5438   19.597   5.0601   23.209   4.9646   43.259   5.8486   47.284   5.2497 -4.025921 7.859160 
1 1 1   20    4   15 f   41.962   4.4755   18.600   3.7517   17.720   5.3261   19.466   5.2855   40.913   6.5090   43.012   6.1442 -2.098534 8.950932 
1 1 1   20    4   16 o   37.422   5.9189   15.969   4.3429   12.833   6.1557   19.077   6.1279   33.366   9.0121   41.478   7.6756 -8.112183 11.83779 
1 1 1   20    4   17 o   38.701   5.5049   17.349   4.0755   12.710   6.3312   20.632   5.3256   33.109   9.2234   44.292   6.0119 -11.18333 11.00970 
1 1 1   20    4   18 o   20.197   5.7400   2.6995   3.5524   1.9358   5.0002   3.4778   5.0478   19.363   7.9857   21.030   8.2474 -1.667822 11.48002 
1 1 1   20    4   19 o   20.270   5.7206   2.3724   3.6520   5.1730   5.1179  -0.5331   5.2128   23.062   8.4653   17.478   7.6968 5.584438 11.44127 
1 1 1   20    4   20 o   35.854   5.4379   14.409   3.7794   13.703   5.1874   15.206   5.5175   34.924   7.6368   36.784   7.7435 -1.859623 10.87578 
1 1 1   20    4   21 o   20.883   5.8676   3.1975   3.6814   3.9716   5.2145   2.4282   5.1980   21.704   8.4087   20.062   8.1858 1.641699 11.73514 
1 1 1   20    4   22 o   29.698   5.9433   10.124   3.7311   11.835   5.2133   8.3269   5.3423   32.198   8.0973   27.198   8.7021 5.000593 11.88666 
1 1 1   20    4   23 o   59.390   3.1625   36.381   3.7547   37.909   5.3782   34.928   5.2442   60.620   4.4359   58.159   4.5085 2.461861 6.324913 
1 1 1   20    4   24 f   52.973   3.7937   29.403   4.0184   30.268   5.7221   28.561   5.6446   53.762   5.3217   52.185   5.4083 1.577320 7.587450 
1 1 1   20    4   25 o   51.802   3.7162   28.031   3.8453   26.447   5.2893   29.807   5.6001   50.251   5.2629   53.354   5.2481 -3.102928 7.432384 
1 1 1   20    4   26 o   63.378   3.4038   41.665   4.3089   38.855   5.9715   44.717   6.2238   61.117   4.8853   65.638   4.7410 -4.521778 6.807556 
1 1 1   20    4   27 o   52.835   4.0665   29.491   4.2666   25.487   6.0014   33.582   6.0670   49.020   6.1214   56.650   5.3548 -7.629688 8.132983 
1 1 1   20    4   28 o   46.044   4.8063   22.712   4.4056   19.991   6.1120   25.656   6.3560   43.033   7.1016   49.055   6.4785 -6.021637 9.612661 
1 1 1   20    4   29 o   48.270   4.6994   24.948   4.5360   25.553   6.4806   24.368   6.3511   48.850   6.6332   47.691   6.6585 1.158455 9.398709 
1 1 1   20    4   30 o   31.369   7.0905   11.729   4.9968   11.973   6.5285   11.383   7.7640   31.766   9.5263   30.971   10.505 0.7957935 14.18095 
1 1 1   20    4   31 o   49.034   6.5599   29.623   5.9515   21.812   9.6057   34.489   7.5822   41.511   11.278   56.557   6.7032 -15.04536 13.11990 
1 1 1   20    4   32 o   44.635   7.7106   24.722   6.8262   23.232   9.3781   26.400   9.9550   43.202   10.858   46.067   10.951 -2.865295 15.42121 
1 1 1   20    4   33 o   39.492   7.5497   19.202   6.2821   25.463   9.1591   13.641   8.6326   45.766   10.261   33.219   11.077 12.54674 15.09932 
1 1 1   20    4   34 o   44.362   7.4840   24.879   6.6444   29.816   9.0644   19.145   9.7682   50.277   9.3637   38.447   11.677 11.83007 14.96805 
1 1 1   20    4   35 o   46.086   7.0215   25.717   6.2869   25.894   8.9052   25.542   8.8768   46.261   9.9118   45.910   9.9479 0.3503723 14.04291 
1 1 1   20    4   36 o   37.244   8.2155   17.725   6.7987   15.160   9.2431   20.749   10.035   34.547   11.462   39.940   11.773 -5.393032 16.43106 
1 1 1   20    4   37 o   30.619   6.8275   5.3857   6.6979 -13.8858   9.5035   24.406   9.4413   17.153   8.3784   44.086   10.782 -26.93278 13.65491 
1 1 1   20    4   38 o   43.968   7.6431   25.340   6.8789   17.910   9.7613   32.670   9.6955   36.299   11.778   51.636   9.7445 -15.33659 15.28629 
1 1 1   20    4   39 o   35.227   8.2961   17.124   7.2280   10.424   10.053   24.293   10.399   28.984   11.554   41.471   11.909 -12.48725 16.59220 
1 1 1   20    4   40 o   33.000   10.032   15.262   11.790   16.502   18.678   14.440   15.201   33.600   14.684   32.401   13.674 1.198856 20.06491 
1 1 1   20    4   41 o   24.898   8.5022 -10.0399   12.621  -7.6339   19.238 -11.8579   16.722   26.143   12.573   23.654   11.449 2.488865 17.00437 
1 1 1   20    4   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    4   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    4   44 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    5    0 o   22.586   8.2501   7.9781   5.2867   11.735   7.0015   2.9955   8.0635   27.451   12.172   17.721   11.140 0.000000 0.000000 
1 1 1   20    5    1 o   21.458   5.8157   3.7376   3.5818   1.7868   5.2094   5.4866   4.9327   19.537   8.1107   23.379   8.3371 -3.842119 11.63145 
1 1 1   20    5    2 o   29.066   5.7206   9.2126   3.6365   5.2559   4.9755   13.750   5.3282   23.123   8.3604   35.009   7.8105 -11.88554 11.44117 
1 1 1   20    5    3 o   31.403   5.7611   11.006   3.7077   14.339   5.4612   8.1572   5.0498   35.748   7.8520   27.057   8.4324 8.690262 11.52213 
1 1 1   20    5    4 o   45.138   3.9541   21.334   3.5533   23.418   5.0014   19.209   5.0492   47.478   5.2670   42.797   5.8990 4.681355 7.908242 
1 1 1   20    5    5 f   59.432   3.2639   36.503   3.8500   31.282   5.4196   41.822   5.4701   55.007   4.9264   63.857   4.2830 -8.850960 6.527895 
1 1 1   20    5    6 o   47.844   3.8104   23.792   3.6291   26.924   5.2303   20.884   5.0398   50.965   5.1313   44.723   5.6345 6.241917 7.620831 
1 1 1   20    5    7 o   88.787   2.2076   79.946   3.9174   81.919   5.4856   77.893   5.5961   89.932   3.0498   87.641   3.1926 2.290894 4.415256 
1 1 1   20    5    8 o   66.768   3.2770   47.689   4.1878   59.010   5.6917   34.325   6.1839   76.087   3.7402   57.450   5.3820 18.63710 6.553993 
1 1 1   20    5    9 o   64.701   2.8190   42.791   3.6462   43.159   5.0963   42.406   5.2190   65.009   3.9197   64.393   4.0524 0.6163483 5.637920 
1 1 1   20    5   10 o   87.588   2.3198   77.763   4.0601   80.134   5.8952   75.624   5.5998   88.841   3.3178   86.334   3.2431 2.507736 4.639581 
1 1 1   20    5   11 o   64.762   2.9954   42.357   3.7982   31.623   5.0727   56.054   5.7299   55.426   4.5761   74.097   3.8665 -18.67036 5.990857 
1 1 1   20    5   12 o   92.856   2.2062   87.419   4.0966   87.138   5.8338   87.693   5.7541   92.698   3.1467   93.014   3.0931 -0.3162460 4.412371 
1 1 1   20    5   13 o   79.880   2.4126   64.754   3.8506   68.295   5.5902   61.557   5.3115   81.954   3.4106   77.806   3.4133 4.148422 4.825205 
1 1 1   20    5   14 o   63.756   3.0538   41.450   3.8454   33.171   5.2157   51.310   5.6919   56.718   4.5979   70.794   4.0201 -14.07536 6.107501 
1 1 1   20    5   15 o   73.469   2.7240   55.147   4.0014   56.350   5.7453   54.014   5.5761   74.239   3.8694   72.699   3.8350 1.540565 5.447928 
1 1 1   20    5   16 o   52.973   3.4670   29.094   3.6716   28.384   5.2200   29.788   5.1652   52.300   4.9905   53.646   4.8142 -1.345818 6.934029 
1 1 1   20    5   17 o   37.382   5.2486   15.537   3.7805   16.023   5.5032   15.103   5.2025   37.896   7.5283   36.868   7.3156 1.028584 10.49727 
1 1 1   20    5   18 o   27.598   5.9461   8.4206   3.6477   6.1375   4.9792   11.065   5.3590   24.148   8.3992   31.048   8.4189 -6.900002 11.89220 
1 1 1   20    5   19 o   25.325   6.0923   6.9053   3.7068   5.8938   5.1541   7.9890   5.3349   23.919   8.5228   26.732   8.7077 -2.812944 12.18454 
1 1 1   20    5   20 o   31.690   5.7690   11.514   3.6793   11.871   5.2613   11.172   5.1471   32.169   8.1614   31.211   8.1559 0.9576130 11.53809 
1 1 1   20    5   21 o   49.154   3.6969   25.293   3.6290   26.005   5.0486   24.531   5.2201   49.941   5.0546   48.367   5.3963 1.573944 7.393878 
1 1 1   20    5   22 o   27.290   6.0599   8.0511   4.3137   0.6565   6.5339   13.764   5.7432   20.119   8.7384   34.460   8.3981 -14.34136 12.11972 
1 1 1   20    5   23 o   43.015   4.7956   20.012   3.9947   16.596   5.4334   24.029   5.8931   38.536   7.3145   47.493   6.2041 -8.957153 9.591294 
1 1 1   20    5   24 o   56.096   4.0611   33.162   4.5449   30.242   6.3553   36.219   6.5021   53.466   5.9433   58.725   5.5361 -5.258926 8.122275 
1 1 1   20    5   25 o   31.913   6.5043   11.887   4.3700   11.387   5.9558   12.469   6.4317   31.268   9.0230   32.558   9.3706 -1.289660 13.00852 
1 1 1   20    5   26 o   29.679   7.2720   9.9580   5.1624   9.6458   6.5217   10.482   8.4480   29.022   9.6277   30.336   10.901 -1.314545 14.54409 
1 1 1   20    5   27 o   47.000   7.0346   26.142   6.4149   31.283   9.4296   21.713   8.7524   51.748   9.4630   42.251   10.411 9.497292 14.06921 
1 1 1   20    5   28 o   70.842   4.8320   54.309   6.8272   57.928   9.5807   50.575   9.7312   73.481   6.5192   68.203   7.1340 5.277855 9.664035 
1 1 1   20    5   29 f   53.493   7.6747   35.951   7.9814   26.917   11.826   43.509   10.816   45.012   12.627   61.973   8.7267 -16.96054 15.34931 
1 1 1   20    5   30 o   55.325   8.0039   38.076   8.5448   37.309   11.830   38.912   12.355   54.875   11.167   55.774   11.469 -0.8991165 16.00774 
1 1 1   20    5   31 o   30.654   8.3904   9.6490   7.6931   16.167   10.974   3.3515   10.787   35.362   12.453   25.945   11.248 9.416510 16.78075 
1 1 1   20    5   32 o   29.501   8.2672   9.3104   7.2549   9.7523   9.9404   8.8067   10.613   29.722   11.590   29.280   11.792 0.4420567 16.53431 
1 1 1   20    5   33 o   32.916   8.0433   13.549   6.4541   14.300   9.1953   12.820   9.0612   33.644   11.432   32.188   11.318 1.456108 16.08659 
1 1 1   20    5   34 o   24.781   7.3926   3.4778   6.4461   7.2275   8.8614  -0.7366   9.3944   27.212   10.847   22.349   10.047 4.862692 14.78526 
1 1 1   20    5   35 o   30.865   7.7721   11.372   6.1109   13.916   8.7563   8.9559   8.5323   33.275   11.156   28.456   10.825 4.819370 15.54423 
1 1 1   20    5   36 o   24.287   7.3624   3.6538   6.4112   4.6713   8.8547   2.5327   9.2949   24.818   10.453   23.756   10.371 1.062454 14.72487 
1 1 1   20    5   37 o   19.966   6.5535  -3.4522   6.3181  -6.3499   8.9663  -0.5942   8.9044   18.685   8.8709   21.248   9.6488 -2.562624 13.10697 
1 1 1   20    5   38 o   24.213   8.0479  -4.3739   10.254 -12.1181   15.368   1.8404   13.766   22.503   10.912   25.922   11.832 -3.418795 16.09571 
1 1 1   20    5   39 o   24.660   8.1718  -3.1821   10.189  -4.3334   14.741  -2.1287   14.100   24.491   11.529   24.829   11.584 -0.3380737 16.34365 
1 1 1   20    5   40 o   26.778   8.6847   2.2271   10.450   5.4498   15.868  -0.2409   13.886   28.357   12.878   25.199   11.656 3.157192 17.36939 
1 1 1   20    5   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    5   42 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    5   43 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    6    0 o   80.110   3.6029   65.204   5.6781   59.009   7.4715   73.675   8.7361   75.670   4.9809   84.550   5.2071 0.000000 0.000000 
1 1 1   20    6    1 o   67.201   2.9077   46.151   3.9030   43.256   5.3784   49.371   5.6726   64.970   4.1392   69.433   4.0850 -4.462479 5.815453 
1 1 1   20    6    2 o   57.999   3.3335   34.466   3.8516   38.817   5.7179   30.853   5.2113   61.346   4.6604   54.653   4.7676 6.692932 6.667074 
1 1 1   20    6    3 f   46.632   4.0627   22.784   3.7876   22.596   5.2745   22.984   5.4424   46.460   5.6764   46.805   5.8139 -0.3459167 8.125444 
1 1 1   20    6    4 f   54.558   3.5561   30.940   3.8481   35.876   5.5006   26.208   5.3853   58.968   4.6641   50.149   5.3693 8.818935 7.112210 
1 1 1   20    6    5 o   59.765   3.2060   36.547   3.8080   42.767   5.6193   31.264   5.1785   64.504   4.3558   55.026   4.7055 9.477528 6.412017 
1 1 1   20    6    6 f   54.818   3.4812   31.035   3.8081   28.309   5.2442   34.075   5.5389   52.242   5.0191   57.394   4.8253 -5.152084 6.962427 
1 1 1   20    6    7 o   61.994   3.6584   41.747   4.2871   32.960   6.8105   47.514   5.5173   55.885   6.0933   68.103   4.0508 -12.21723 7.316863 
1 1 1   20    6    8 o   72.616   2.6420   53.877   3.8328   51.074   5.4269   56.667   5.4139   70.689   3.8386   74.544   3.6314 -3.854469 5.284094 
1 1 1   20    6    9 o   67.127   2.9294   46.223   3.9310   44.315   5.5243   48.180   5.5948   65.698   4.2043   68.556   4.0805 -2.857246 5.858862 
1 1 1   20    6   10 o   60.600   3.2539   37.955   3.9363   40.364   5.5493   35.516   5.5843   62.606   4.4320   58.594   4.7653 4.012012 6.507709 
1 1 1   20    6   11 f   49.975   3.7075   26.135   3.6848   28.800   5.1648   23.372   5.2588   52.709   4.8993   47.241   5.5660 5.468250 7.415090 
1 1 1   20    6   12 o   27.027   5.6756   7.0369   3.8264   14.312   5.6418   0.8399   5.2070   35.473   8.1232   18.580   7.9285 16.89252 11.35110 
1 1 1   20    6   13 o   20.933   5.8382   3.0818   3.7252   5.3210   5.1254   0.5743   5.4237   23.207   8.4761   18.659   8.0307 4.548376 11.67632 
1 1 1   20    6   14 o   25.555   6.1718   7.0713   3.8098   6.0658   5.4393   8.0396   5.3378   24.312   8.7462   26.798   8.7101 -2.486423 12.34352 
1 1 1   20    6   15 f   28.511   6.0353   9.2131   3.7392   11.087   5.4361   7.5302   5.1515   30.988   8.5135   26.035   8.5568 4.953026 12.07054 
1 1 1   20    6   16 o   24.211   6.0141   5.7833   3.7784   2.7391   5.2655   9.0147   5.4249   20.373   8.2639   28.050   8.7397 -7.676987 12.02811 
1 1 1   20    6   17 o   24.444   6.2213   5.9212   4.0364   2.9916   5.7255   8.8157   5.6912   21.124   8.6005   27.763   8.9917 -6.639172 12.44260 
1 1 1   20    6   18 o   19.054   5.6716  -0.1018   3.9577  -4.5080   5.4490   4.8179   5.7578   15.130   7.0959   22.979   8.8497 -7.848804 11.34330 
1 1 1   20    6   19 o   34.920   5.7082   14.072   4.1645   7.9816   5.9220   20.029   5.8574   26.743   9.1735   43.097   6.7956 -16.35396 11.41638 
1 1 1   20    6   20 o   38.704   5.7422   17.101   4.3048   15.913   6.1220   18.263   6.0545   37.162   8.4290   40.246   7.8002 -3.084465 11.48437 
1 1 1   20    6   21 o   54.732   4.2035   31.869   4.5576   33.863   6.1796   29.491   6.7487   56.864   5.4337   52.601   6.4150 4.262650 8.406959 
1 1 1   20    6   22 o   64.721   4.4309   46.453   5.4318   57.686   7.3238   32.718   8.0979   74.547   4.9122   54.895   7.3758 19.65226 8.861801 
1 1 1   20    6   23 o   29.020   6.9191   9.3466   5.3594   14.580   6.9204   1.5038   8.4714   35.037   9.5968   23.002   9.9698 12.03447 13.83820 
1 1 1   20    6   24 o   46.135   6.8605   25.255   6.1456   29.591   8.8055   21.137   8.5813   50.578   9.0300   41.692   10.331 8.885662 13.72099 
1 1 1   20    6   25 o   62.999   4.9304   43.012   6.2110   43.013   8.8683   43.012   8.7015   62.949   7.0440   63.049   6.9006 -0.9980011E-01 9.860818 
1 1 1   20    6   26 o   87.959   4.5882   83.043   8.0686   85.974   11.472   80.174   11.350   89.573   6.4038   86.345   6.5726 3.227798 9.176444 
1 1 1   20    6   27 o   52.418   7.3560   33.280   7.5334   40.313   10.675   26.303   10.633   59.458   8.9772   45.378   11.656 14.07975 14.71194 
1 1 1   20    6   28 o   91.480   4.1773   89.059   7.6039   98.534   10.733   79.511   10.775   96.690   5.5500   86.271   6.2447 10.41892 8.354568 
1 1 1   20    6   29 o   43.296   7.6829   23.775   6.9622   32.414   9.8496   15.148   9.8426   52.113   9.8102   34.479   11.827 17.63385 15.36576 
1 1 1   20    6   30 o   63.142   5.4475   44.236   6.8763   45.216   9.6743   43.235   9.7756   63.962   7.5625   62.321   7.8429 1.640774 10.89508 
1 1 1   20    6   31 o   34.795   7.9897   15.097   6.6441   9.7378   9.3222   20.628   9.4718   29.464   11.283   40.127   11.315 -10.66384 15.97941 
1 1 1   20    6   32 o   22.866   7.1698   0.0007   6.6353   3.3111   9.2904  -3.4462   9.4799   24.649   10.557   21.083   9.7048 3.566492 14.33956 
1 1 1   20    6   33 o   27.797   7.7632   7.4007   6.6316   2.5114   9.3380   12.376   9.4195   24.006   10.437   31.589   11.495 -7.583384 15.52642 
1 1 1   20    6   34 o   25.989   7.5464   5.7399   6.5567   10.657   9.2242   0.7188   9.3217   29.432   11.238   22.547   10.075 6.884998 15.09285 
1 1 1   20    6   35 o   27.454   8.6092   5.5999   9.6439  -0.4838   14.447   10.490   12.952   25.294   11.772   29.613   12.566 -4.319550 17.21850 
1 1 1   20    6   36 o   22.718   7.6089  -6.2246   9.3610 -12.4784   14.434  -1.6843   12.298   21.795   10.570   23.640   10.948 -1.844679 15.21781 
1 1 1   20    6   37 o   30.316   9.1151   10.616   9.6743   9.1820   14.394   11.798   13.066   29.765   12.949   30.867   12.832 -1.102144 18.23019 
1 1 1   20    6   38 o   28.419   8.8319   6.3948   9.8722   13.940   14.434  -0.2378   13.533   31.903   13.387   24.936   11.523 6.966673 17.66375 
1 1 1   20    6   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    6   40 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    6   41 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    7    0 o   16.689   7.5275   1.0652   5.6005   5.4961   8.0412  -3.1090   7.8048   19.668   11.762   13.710   9.3973 0.000000 0.000000 
1 1 1   20    7    1 o   28.626   6.1380   9.3732   3.8180   9.5412   5.4670   9.2133   5.3344   28.851   8.7306   28.401   8.6301 0.4501457 12.27610 
1 1 1   20    7    2 o   34.497   5.6699   13.543   3.8400   13.485   5.3602   13.604   5.5037   34.459   7.9361   34.535   8.0999 -0.7516861E-01 11.33977 
1 1 1   20    7    3 o   42.139   4.7290   19.005   3.9846   19.466   5.7101   18.568   5.5628   42.633   6.6969   41.646   6.6787 0.9866180 9.457927 
1 1 1   20    7    4 o   39.907   4.9290   17.447   3.8248   15.786   5.4860   19.018   5.3354   37.522   7.5757   42.292   6.3078 -4.769184 9.857989 
1 1 1   20    7    5 o   27.853   6.0953   8.7126   3.8859   5.6658   5.5221   11.701   5.4693   23.860   8.7899   31.846   8.4468 -7.986208 12.19055 
1 1 1   20    7    6 o   23.082   6.1811   4.7940   3.9874   6.6776   5.7021   2.9915   5.5779   25.154   8.9643   21.011   8.5127 4.143147 12.36224 
1 1 1   20    7    7 o   18.951   5.6884   0.9128   3.8117  -0.8205   5.3905   2.6460   5.3906   17.459   7.7402   20.444   8.3379 -2.985340 11.37681 
1 1 1   20    7    8 o   18.184   5.6456  -0.3338   3.9628   0.6029   5.7159  -1.2006   5.4987   19.034   8.2187   17.334   7.7423 1.699480 11.29116 
1 1 1   20    7    9 o   17.007   5.4043  -2.4110   3.9566  -5.7205   5.5098   1.1128   5.6853   14.617   6.9463   19.397   8.2810 -4.780358 10.80867 
1 1 1   20    7   10 o   12.577   4.3758 -11.2387   3.8488 -16.5458   5.4229  -5.8522   5.4633   10.692   5.3926   14.461   6.8927 -3.769195 8.751582 
1 1 1   20    7   11 o   19.822   5.8793   1.5574   4.0050  -0.5908   5.7896   3.5288   5.5463   18.193   8.0493   21.451   8.5717 -3.257500 11.75865 
1 1 1   20    7   12 o   17.799   5.5960  -0.8800   4.0079  -0.5799   5.5466  -1.2078   5.7977   17.840   7.8878   17.757   7.9400 0.8338547E-01 11.19199 
1 1 1   20    7   13 o   21.151   6.0707   3.0332   4.0272   2.0205   5.7621   4.0003   5.6308   20.272   8.4802   22.029   8.6890 -1.756727 12.14138 
1 1 1   20    7   14 o   31.137   6.1768   11.266   4.1117   8.2056   5.8128   14.330   5.8167   27.030   9.0894   35.244   8.3662 -8.213903 12.35358 
1 1 1   20    7   15 o   27.169   6.3898   8.2391   4.0942   6.8235   5.7430   9.7020   5.8383   25.342   9.0000   28.996   9.0730 -3.653532 12.77960 
1 1 1   20    7   16 o   20.360   6.0472   1.7804   4.1853   0.8037   5.9251   2.7531   5.9128   19.523   8.3980   21.198   8.7033 -1.674700 12.09439 
1 1 1   20    7   17 f   25.526   6.5825   6.7305   4.3686   6.6816   6.0871   6.7824   6.2735   25.417   9.2416   25.635   9.3760 -0.2186737 13.16503 
1 1 1   20    7   18 o   32.051   6.2511   12.360   4.5530   17.552   6.0170   5.4059   6.9640   39.437   7.9075   24.666   9.6839 14.77073 12.50226 
1 1 1   20    7   19 o   44.343   5.7227   22.038   4.9558   19.948   6.9465   24.204   7.0722   41.615   8.6352   47.072   7.5121 -5.456604 11.44547 
1 1 1   20    7   20 o   35.831   6.7220   15.216   4.9024   13.452   6.6742   17.283   7.2245   33.584   9.5071   38.078   9.5057 -4.493546 13.44408 
1 1 1   20    7   21 o   35.358   6.8142   15.014   5.1950   20.557   7.3818   9.5755   7.3123   41.836   9.0772   28.879   10.166 12.95701 13.62841 
1 1 1   20    7   22 o   31.974   7.7617   12.291   5.9692   11.169   7.9784   13.718   8.9964   30.663   10.635   33.285   11.308 -2.622498 15.52333 
1 1 1   20    7   23 o   34.082   7.8949   14.435   6.2417   16.243   8.8578   12.652   8.7968   35.935   11.162   32.228   11.168 3.707508 15.78985 
1 1 1   20    7   24 o   27.683   7.7288   7.6188   6.3133   7.0301   8.8938   8.2166   8.9633   27.183   10.857   28.182   11.003 -0.9988556 15.45765 
1 1 1   20    7   25 o   26.338   7.6138   5.9244   6.3715   6.3339   8.9958   5.5121   9.0255   26.630   10.802   26.046   10.733 0.5840244 15.22764 
1 1 1   20    7   26 o   29.426   7.6280   8.6676   6.3691   16.252   9.1970   1.6786   8.8288   35.655   11.419   23.198   10.117 12.45775 15.25600 
1 1 1   20    7   27 o   34.665   7.9503   15.259   6.3446   16.956   8.8683   13.479   9.0809   36.487   11.135   32.843   11.351 3.643764 15.90068 
1 1 1   20    7   28 o   38.704   7.5149   18.677   6.1640   23.957   8.8303   13.660   8.6085   44.296   10.176   33.112   11.061 11.18386 15.02973 
1 1 1   20    7   29 o   57.529   5.5178   36.774   6.3398   34.385   8.8772   39.261   9.0572   55.475   8.0011   59.584   7.6004 -4.109200 11.03558 
1 1 1   20    7   30 o   36.648   7.4674   17.001   6.0219   22.456   8.5472   11.623   8.4857   42.543   10.169   30.754   10.938 11.78913 14.93471 
1 1 1   20    7   31 o   71.661   4.4471   55.942   6.3700   55.020   8.8362   56.939   9.1914   71.119   6.2123   72.204   6.3649 -1.084953 8.894130 
1 1 1   20    7   32 o   36.156   8.6444   15.961   8.5556   34.039   13.132   2.6298   11.277   47.615   13.290   24.698   11.058 22.91711 17.28872 
1 1 1   20    7   33 o   39.675   8.9030   23.576   8.7340   13.166   12.939   32.291   11.838   31.421   12.883   47.929   12.291 -16.50739 17.80605 
1 1 1   20    7   34 o   46.459   8.2006   30.386   8.9581   12.966   12.912   46.551   12.438   31.563   12.894   61.355   10.136 -29.79159 16.40118 
1 1 1   20    7   35 o   28.592   8.4058   6.0434   9.0534  -8.7750   13.473   18.244   12.225   22.090   10.599   35.094   13.050 -13.00475 16.81168 
1 1 1   20    7   36 o   25.973   11.758   0.0000   0.0000  ?   ?    3.4306   13.092  ?   ?    25.973   11.758      ?      ? 
1 1 1   20    7   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    7   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    8    0 o   24.575   8.6952   8.5773   6.1814   0.7650   8.7124   16.496   8.7714   16.591   10.886   32.559   13.562 0.000000 0.000000 
1 1 1   20    8    1 o   40.025   5.6528   18.134   4.3657   17.484   6.1488   18.794   6.1997   39.213   8.1148   40.836   7.8719 -1.622669 11.30559 
1 1 1   20    8    2 o   35.450   6.1369   14.653   4.3517   12.157   6.2048   17.070   6.1049   32.183   9.1848   38.717   8.1415 -6.533756 12.27374 
1 1 1   20    8    3 o   39.291   5.6659   17.597   4.3689   12.476   6.1982   22.654   6.1592   32.615   9.1391   45.967   6.6996 -13.35159 11.33172 
1 1 1   20    8    4 o   38.762   5.7873   17.118   4.3467   17.332   6.1300   16.902   6.1646   39.052   8.1183   38.471   8.2502 0.5809326 11.57460 
1 1 1   20    8    5 o   51.505   4.3444   28.295   4.4051   34.058   6.2733   22.690   6.1872   57.002   5.5027   46.008   6.7241 10.99403 8.688722 
1 1 1   20    8    6 o   44.427   5.5205   21.433   4.7518   26.403   7.3095   17.795   6.2534   49.283   7.4158   39.570   8.1797 9.713078 11.04090 
1 1 1   20    8    7 o   23.534   6.4841   4.8495   4.3976   4.7193   6.1836   4.9828   6.2552   23.371   9.1358   23.697   9.2038 -0.3260269 12.96812 
1 1 1   20    8    8 o   20.964   6.1841   1.1516   4.6313   5.4571   6.2803  -3.9806   6.8568   24.203   9.2634   17.725   8.1952 6.478249 12.36822 
1 1 1   20    8    9 o   29.916   6.6769   10.358   4.4833   11.491   6.3745   9.2483   6.3068   31.323   9.4172   28.509   9.4677 2.813887 13.35372 
1 1 1   20    8   10 o   43.009   5.4452   20.563   4.5460   17.206   6.3655   24.057   6.4945   38.718   8.4539   47.300   6.8653 -8.581776 10.89039 
1 1 1   20    8   11 o   43.793   5.5851   21.518   4.7460   23.053   6.4857   19.748   6.9634   46.204   7.0185   41.383   8.6899 4.821712 11.17019 
1 1 1   20    8   12 o   58.689   4.1057   36.363   4.7866   36.374   6.4171   36.349   7.1867   58.884   5.4489   58.494   6.1431 0.3901558 8.211477 
1 1 1   20    8   13 o   50.611   5.3871   28.298   5.2424   22.574   7.2065   34.731   7.6401   44.416   8.4180   56.806   6.7247 -12.39004 10.77425 
1 1 1   20    8   14 o   34.423   7.1151   14.397   5.2115   15.011   7.2707   13.747   7.4739   35.221   9.9077   33.626   10.215 1.594898 14.23028 
1 1 1   20    8   15 o   35.066   7.1078   14.966   5.2467   15.750   7.3717   14.161   7.4693   36.038   9.9197   34.094   10.183 1.944401 14.21564 
1 1 1   20    8   16 o   29.340   7.2884   9.9751   5.3093   10.021   7.3316   9.9244   7.6988   29.354   10.194   29.326   10.420 0.2849579E-01 14.57682 
1 1 1   20    8   17 o   20.311   6.5826  -3.1654   6.0709  -2.9742   8.2027  -3.3970   9.0276   19.934   9.1134   20.689   9.5011 -0.7546368 13.16529 
1 1 1   20    8   18 o   27.127   7.5717   7.1227   6.1063   8.5968   8.3974   5.4686   8.8952   28.275   10.744   25.980   10.672 2.295134 15.14333 
1 1 1   20    8   19 o   27.334   7.5430   7.1435   6.0190   4.3264   8.2001   10.434   8.8627   24.570   10.187   30.098   11.127 -5.528051 15.08601 
1 1 1   20    8   20 o   23.501   7.1442   2.3761   6.0639   1.2274   8.4624   3.5885   8.6936   22.609   9.8822   24.392   10.320 -1.783707 14.28843 
1 1 1   20    8   21 o   22.488   6.9513   0.3799   6.0672  -3.5735   8.4153   4.6594   8.7555   19.812   9.1292   25.164   10.485 -5.352543 13.90262 
1 1 1   20    8   22 o   32.836   7.6478   12.974   6.1218   7.5789   8.5562   18.633   8.7626   27.292   10.728   38.380   10.903 -11.08817 15.29562 
1 1 1   20    8   23 o   34.619   7.8372   15.111   6.1465   16.250   8.7457   14.000   8.6400   35.797   11.085   33.441   11.082 2.355824 15.67441 
1 1 1   20    8   24 o   26.909   7.5342   6.6504   6.1701   3.0496   8.6956   10.301   8.7562   23.980   10.240   29.838   11.055 -5.857796 15.06838 
1 1 1   20    8   25 o   30.498   7.8173   11.064   6.2076   9.1628   8.9745   12.808   8.5956   28.809   11.060   32.186   11.051 -3.377115 15.63464 
1 1 1   20    8   26 o   41.834   7.4494   22.152   6.2960   18.282   8.8933   26.041   8.9145   37.593   11.084   46.075   9.9563 -8.482265 14.89887 
1 1 1   20    8   27 o   31.242   7.7177   12.309   6.2882   6.7784   9.0813   17.403   8.7156   26.295   10.789   36.188   11.038 -9.893057 15.43535 
1 1 1   20    8   28 o   33.893   9.0379   16.762   8.3187   18.097   12.418   15.675   11.204   34.687   13.099   33.099   12.456 1.587879 18.07573 
1 1 1   20    8   29 o   41.124   9.1551   25.212   8.3655   26.492   12.465   24.163   11.284   41.666   13.289   40.581   12.597 1.085674 18.31023 
1 1 1   20    8   30 o   45.977   9.0322   29.816   8.6440   37.435   13.139   24.003   11.478   51.320   12.824   40.634   12.723 10.68645 18.06431 
1 1 1   20    8   31 o   38.968   9.0370   22.694   8.7658   14.000   13.152   29.641   11.758   32.174   13.057   45.763   12.498 -13.58932 18.07403 
1 1 1   20    8   32 o   36.374   8.8876   19.132   8.9057   7.0667   13.032   29.701   12.198   27.888   12.226   44.859   12.903 -16.97119 17.77522 
1 1 1   20    8   33 o   29.971   12.525   0.0000   0.0000  ?   ?    11.638   12.552  ?   ?    29.971   12.525      ?      ? 
1 1 1   20    8   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    8   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    9    0 o   17.881   8.4803  -1.4108   8.3897  -6.8999   12.518   3.0649   11.304   16.173   11.271   19.590   12.674 0.000000 0.000000 
1 1 1   20    9    1 f   34.817   7.0993   14.750   5.2133   14.571   7.4930   14.917   7.2581   34.564   10.168   35.071   9.9099 -0.5065002 14.19859 
1 1 1   20    9    2 o   39.702   6.6434   18.742   5.2745   13.912   7.3134   23.978   7.6143   33.844   10.069   45.560   8.6688 -11.71621 13.28671 
1 1 1   20    9    3 o   35.503   7.1358   15.357   5.3054   14.741   7.4125   16.004   7.5969   34.792   10.075   36.213   10.108 -1.421093 14.27154 
1 1 1   20    9    4 o   43.036   6.5759   23.414   5.7370   12.345   8.7194   31.863   7.6183   31.912   11.113   54.160   7.0331 -22.24830 13.15183 
1 1 1   20    9    5 o   49.165   5.7498   27.163   5.5289   25.237   7.6748   29.241   7.9717   46.879   8.4985   51.451   7.7469 -4.572289 11.49954 
1 1 1   20    9    6 o   39.862   6.9862   19.318   5.5675   21.398   7.6992   17.038   8.0606   42.539   9.3053   37.184   10.423 5.355309 13.97231 
1 1 1   20    9    7 o   32.609   7.6517   13.120   6.0371   16.220   7.9773   8.9659   9.2357   36.281   10.434   28.938   11.195 7.343006 15.30342 
1 1 1   20    9    8 o   25.121   7.0865   5.2088   5.4816   2.2239   7.7421   8.2092   7.7623   22.595   9.6555   27.647   10.375 -5.051922 14.17303 
1 1 1   20    9    9 o   48.319   7.4815   24.108   7.5033   10.518   9.1820   51.425   13.018   30.278   11.300   66.361   9.8084 -36.08222 14.96296 
1 1 1   20    9   10 o   57.523   5.6707   36.789   6.5141   39.446   9.3313   34.263   9.0977   59.693   7.8160   55.352   8.2181 4.341530 11.34138 
1 1 1   20    9   11 o   59.966   5.4845   39.794   6.5273   45.757   9.3577   34.143   9.1094   64.724   7.2290   55.208   8.2500 9.515205 10.96906 
1 1 1   20    9   12 o   69.721   4.7531   52.594   6.5943   58.829   9.3949   46.539   9.2582   74.087   6.3404   65.355   7.0830 8.732208 9.506268 
1 1 1   20    9   13 o   38.918   7.5132   18.895   6.4072   26.840   9.1242   11.167   8.9993   47.132   9.9844   30.704   11.230 16.42794 15.02648 
1 1 1   20    9   14 o   61.685   5.2838   41.943   6.5141   43.751   9.2385   40.155   9.1863   63.125   7.3176   60.246   7.6240 2.879063 10.56755 
1 1 1   20    9   15 o   35.076   7.9192   15.467   6.4385   19.827   9.1879   11.260   9.0252   39.420   11.153   30.732   11.245 8.688034 15.83836 
1 1 1   20    9   16 o   21.313   6.7977  -3.7903   6.4612   4.2232   9.3340 -11.1630   8.9530   25.265   10.691   17.360   8.3982 7.905127 13.59542 
1 1 1   20    9   17 o   24.140   7.1798   0.8465   6.4358   9.8342   9.3378  -7.2858   8.8823   29.564   11.301   18.716   8.8590 10.84721 14.35960 
1 1 1   20    9   18 o   25.391   7.5526   4.4754   6.5208   4.5890   9.3594   4.3684   9.0902   25.568   10.757   25.214   10.604 0.3547249 15.10523 
1 1 1   20    9   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    9   20 o   27.619   7.7199   7.4479   6.4576   11.371   9.2480   3.7154   9.0211   30.693   11.363   24.544   10.453 6.149292 15.43986 
1 1 1   20    9   21 o   23.185   7.1240   0.8705   6.4959  -5.4764   9.2574   7.0266   9.1172   19.648   9.2209   26.722   10.862 -7.074177 14.24793 
1 1 1   20    9   22 o   39.949   9.1733   23.447   8.3558   24.930   12.312   22.181   11.377   40.849   13.225   39.048   12.716 1.801548 18.34652 
1 1 1   20    9   23 o   30.561   8.5141   9.6807   8.3181   22.214   12.518  -0.2276   11.131   37.851   13.303   23.272   10.630 14.57939 17.02829 
1 1 1   20    9   24 o   35.467   9.0813   18.470   8.3017   22.361   12.398   15.308   11.177   38.103   13.254   32.832   12.418 5.271614 18.16253 
1 1 1   20    9   25 o   37.673   9.1676   21.109   8.3702   20.506   12.592   21.587   11.204   36.836   13.302   38.509   12.619 -1.672932 18.33527 
1 1 1   20    9   26 o   39.398   9.1390   22.884   8.3458   21.727   12.445   23.829   11.251   38.058   13.275   40.737   12.565 -2.678894 18.27808 
1 1 1   20    9   27 o   43.401   9.2017   27.569   8.5657   29.988   12.946   25.684   11.424   44.632   13.421   42.171   12.593 2.460934 18.40343 
1 1 1   20    9   28 o   32.961   9.1242   15.238   8.7145   20.639   13.359   11.237   11.498   36.162   13.603   29.761   12.164 6.400831 18.24843 
1 1 1   20    9   29 o   21.794   7.4235  -9.0327   9.3721  -4.8045   14.420 -12.1248   12.332   23.633   11.234   19.955   9.7068 3.678396 14.84691 
1 1 1   20    9   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20    9   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   10    0 o   30.118   11.188   15.648   9.2781   24.063   13.940   8.9551   12.432   36.568   17.140   23.668   14.384 0.000000 0.000000 
1 1 1   20   10    1 o   37.586   7.8190   17.612   6.5707   11.330   9.0527   24.606   9.5522   30.839   11.265   44.334   10.847 -13.49512 15.63808 
1 1 1   20   10    2 o   31.569   8.0404   12.098   6.5728   14.112   8.9674   9.7603   9.6621   33.528   11.290   29.609   11.451 3.918474 16.08070 
1 1 1   20   10    3 o   42.693   7.6134   22.434   6.6675   15.537   9.0063   30.799   9.9180   34.986   11.309   50.400   10.196 -15.41359 15.22671 
1 1 1   20   10    4 o   31.759   7.9982   11.352   6.7037   5.4932   9.1016   18.298   9.9109   26.030   10.758   37.487   11.838 -11.45731 15.99646 
1 1 1   20   10    5 o   28.241   7.9387   8.0744   6.7539   9.5761   9.2484   6.3584   9.8863   29.323   11.236   27.159   11.218 2.164028 15.87737 
1 1 1   20   10    6 o   38.099   8.1950   18.748   6.7977   18.450   9.4679   19.065   9.7658   37.855   11.496   38.342   11.682 -0.4872589 16.39008 
1 1 1   20   10    7 o   62.892   5.4808   43.890   6.8913   44.572   9.6741   43.187   9.8189   63.494   7.6182   62.291   7.8815 1.202839 10.96151 
1 1 1   20   10    8 f   73.302   4.7481   58.126   6.9325   64.962   9.9593   51.701   9.6559   77.732   6.4062   68.872   7.0100 8.859650 9.496291 
1 1 1   20   10    9 o   64.867   5.3220   46.444   6.8995   48.880   9.9288   44.168   9.5945   66.566   7.4579   63.167   7.5945 3.398605 10.64407 
1 1 1   20   10   10 o   50.223   7.0678   30.613   6.8459   29.632   9.8190   31.542   9.5499   49.120   10.322   51.326   9.6577 -2.205997 14.13568 
1 1 1   20   10   11 o   37.061   8.1920   17.976   6.7987   20.934   9.7742   15.203   9.4629   39.907   11.573   34.216   11.597 5.691135 16.38392 
1 1 1   20   10   12 o   48.648   7.3907   29.599   6.9932   33.661   10.063   25.806   9.7252   52.454   9.9528   44.841   10.928 7.612991 14.78140 
1 1 1   20   10   13 o   29.216   8.6281   7.3991   8.0127   16.389   13.906   2.9315   9.8036   34.127   13.593   24.304   10.630 9.823050 17.25622 
1 1 1   20   10   14 o   38.915   9.7404   23.321   9.5353   27.353   13.860   19.699   13.139   41.708   14.035   36.123   13.510 5.585442 19.48090 
1 1 1   20   10   15 o   27.992   8.6073   5.2697   9.4006   15.488   13.753  -3.6908   12.879   32.783   13.335   23.201   10.886 9.581652 17.21465 
1 1 1   20   10   16 o   22.688   7.6080  -5.5982   9.2973  -6.9399   13.666  -4.4422   12.685   22.645   10.819   22.731   10.699 -0.8600807E-01 15.21610 
1 1 1   20   10   17 o   23.821   7.8708  -3.0699   9.3207   1.6662   13.633  -7.2268   12.772   25.721   11.755   21.921   10.470 3.799885 15.74161 
1 1 1   20   10   18 o   25.392   8.1955   1.2947   9.2686   0.0055   13.433   2.4663   12.805   25.067   11.544   25.717   11.636 -0.6503201 16.39106 
1 1 1   20   10   19 o   27.621   8.5858   5.4257   9.2365   10.330   13.499   1.1090   12.665   30.078   12.798   25.164   11.449 4.914236 17.17156 
1 1 1   20   10   20 o   37.820   9.0615   18.784   9.1987   35.046   13.793   5.7568   12.345   48.422   13.654   27.219   11.916 21.20240 18.12294 
1 1 1   20   10   21 o   30.883   8.9607   10.424   9.2025   20.526   13.760   2.2481   12.378   36.375   13.773   25.391   11.467 10.98388 17.92145 
1 1 1   20   10   22 o   33.510   9.3438   16.523   9.1878   18.718   13.613   14.687   12.452   34.798   13.565   32.223   12.854 2.575439 18.68764 
1 1 1   20   10   23 o   35.523   9.5387   19.931   9.3284   21.507   13.800   18.604   12.659   36.365   13.786   34.682   13.187 1.683510 19.07733 
1 1 1   20   10   24 o   55.181   8.7010   45.763   9.8498   30.075   14.787   58.275   13.206   41.907   14.484   68.455   9.6456 -26.54752 17.40202 
1 1 1   20   10   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   10   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   10   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   11    0 o   19.961   13.362   1.9392   14.273   1.9392   14.273   1.9392   14.273   19.961   13.362   19.961   13.362 0.000000 0.000000 
1 1 1   20   11    1 o   29.615   9.0367   9.0269   9.9847   14.687   13.960   3.0983   14.287   32.457   13.357   26.773   12.175 5.684896 18.07339 
1 1 1   20   11    2 o   28.389   8.8522   6.7664   9.9782   10.650   13.746   2.4410   14.507   30.140   12.872   26.639   12.155 3.500669 17.70432 
1 1 1   20   11    3 o   31.319   9.2618   12.117   10.043   18.344   13.846   5.2069   14.587   34.815   13.658   27.824   12.513 6.991486 18.52355 
1 1 1   20   11    4 o   29.685   9.1401   9.2270   10.226   11.191   14.247   7.1401   14.687   30.608   13.089   28.761   12.761 1.847239 18.28013 
1 1 1   20   11    5 o   41.489   10.185   27.865   10.361   26.218   14.547   29.561   14.761   40.278   14.322   42.700   14.484 -2.422081 20.36927 
1 1 1   20   11    6 o   55.685   9.5429   45.372   10.538   42.600   15.415   47.805   14.440   52.781   14.263   58.589   12.682 -5.808044 19.08586 
1 1 1   20   11    7 o   57.638   9.4590   47.887   10.685   47.171   15.788   48.492   14.514   56.150   14.074   59.127   12.642 -2.976665 18.91799 
1 1 1   20   11    8 o   41.880   10.269   27.929   10.560   34.439   15.688   22.535   14.280   45.889   14.932   37.870   14.100 8.019772 20.53737 
1 1 1   20   11    9 o   37.343   9.8909   20.128   10.532   33.125   15.775   9.6758   14.147   44.754   14.974   29.932   12.927 14.82169 19.78180 
1 1 1   20   11   10 o   27.666   8.8023   1.9972   10.491   14.020   15.575  -7.9875   14.193   32.383   13.762   22.949   10.979 9.434378 17.60452 
1 1 1   20   11   11 o   30.665   9.3410   10.474   10.487   16.489   15.334   5.1896   14.374   33.590   13.929   27.740   12.450 5.850557 18.68195 
1 1 1   20   11   12 o   29.131   9.0847   8.3085   10.319   8.4680   15.068   8.1677   14.160   29.343   12.984   28.918   12.710 0.4248295 18.16943 
1 1 1   20   11   13 o   23.137   7.8359  -7.6247   10.306  -4.9614   15.028  -9.9894   14.160   24.163   11.478   22.111   10.671 2.051628 15.67178 
1 1 1   20   11   14 o   26.314   8.5565   1.9143   10.489  -2.5564   15.154   6.0264   14.534   24.869   11.702   27.758   12.486 -2.888987 17.11308 
1 1 1   20   11   15 o   28.412   8.9871   7.2332   10.603   2.9928   15.308   11.144   14.701   26.774   12.328   30.050   13.080 -3.276749 17.97412 
1 1 1   20   11   16 o   24.800   8.2455  -2.5747   10.652  -8.7950   15.488   3.0088   14.674   23.142   11.167   26.459   12.135 -3.316458 16.49096 
1 1 1   20   11   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   11   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   11   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   11   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   20   12    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    0    0 o   32.293   9.9090   14.570   6.7740   9.7292   8.6281   22.348   10.937   24.893   13.138   39.694   14.837 0.000000 0.000000 
1 1 1   21    0    1 o   39.997   7.3478   19.583   5.0381   17.493   6.6259   22.447   7.7570   37.189   10.312   42.806   10.470 0.000000 0.000000 
1 1 1   21    0    2 o   29.193   7.9471   13.137   4.8742   16.395   6.2991   8.2756   7.6948   35.938   10.133   22.447   12.245 0.000000 0.000000 
1 1 1   21    0    3 o   30.726   8.0346   14.141   4.8845   16.882   6.3663   10.219   7.6160   36.622   10.067   24.831   12.525 0.000000 0.000000 
1 1 1   21    0    4 o   26.001   7.9863   10.715   4.9278   14.576   6.4614   5.3481   7.6185   32.635   11.076   19.367   11.508 0.000000 0.000000 
1 1 1   21    0    5 o   32.955   8.2787   14.976   4.8511   14.066   6.1584   16.464   7.8748   32.221   10.755   33.689   12.589 0.000000 0.000000 
1 1 1   21    0    6 o   24.996   8.4784   9.8116   4.8550   7.8883   6.3977   12.423   7.4550   21.993   11.392   27.999   12.560 0.000000 0.000000 
1 1 1   21    0    7 o   17.326   7.5662   2.7601   4.8986   0.7540   6.1876   6.1289   8.0181   14.389   9.3328   20.263   11.912 0.000000 0.000000 
1 1 1   21    0    8 o   19.766   7.9486   5.8838   4.7310   4.9062   6.1090   7.3485   7.4779   18.186   10.527   21.346   11.912 0.000000 0.000000 
1 1 1   21    0    9 o   33.349   8.0118   14.741   4.7420   12.070   6.0672   18.935   7.6018   28.826   11.138   37.872   11.520 0.000000 0.000000 
1 1 1   21    0   10 o   74.131   3.6988   56.645   5.3249   55.447   6.8659   58.453   8.4351   73.380   4.7183   74.881   5.6976 0.000000 0.000000 
1 1 1   21    0   11 o   36.620   7.2157   17.614   4.5393   19.422   5.8435   14.862   7.2082   41.287   7.8919   31.954   12.082 0.000000 0.000000 
1 1 1   21    0   12 o   22.969   8.4071   8.7854   5.1364   10.567   6.6412   6.1330   8.1029   25.714   11.843   20.223   11.936 0.000000 0.000000 
1 1 1   21    0   13 o   15.589   6.9477   1.5105   4.7498   4.6457   6.1287  -3.2049   7.5162   17.848   10.449   13.330   9.1601 0.000000 0.000000 
1 1 1   21    0   14 o   30.466   6.9977   14.269   4.8508   20.625   6.2402   4.5638   7.7108   42.358   8.2465   18.575   11.308 0.000000 0.000000 
1 1 1   21    0   15 o   44.272   6.9256   26.035   4.9903   34.454   6.6247   14.990   7.5878   56.984   5.9274   31.560   12.519 0.000000 0.000000 
1 1 1   21    0   16 f   31.689   7.0010   11.607   5.0614   2.4719   6.4196   26.615   8.2282   15.921   9.9815   47.458   9.8196 0.000000 0.000000 
1 1 1   21    0   17 o   19.108   7.9245   5.0285   4.9700   3.2588   6.4763   7.5638   7.7516   16.669   10.252   21.547   12.086 0.000000 0.000000 
1 1 1   21    0   18 o   43.755   6.6681   23.691   4.8484   26.862   6.2510   18.903   7.6813   49.852   6.4417   37.659   11.677 0.000000 0.000000 
1 1 1   21    0   19 o   59.666   5.0036   39.291   5.5124   44.191   7.2099   32.398   8.5521   64.978   5.6287   54.354   8.2743 0.000000 0.000000 
1 1 1   21    0   20 o   58.096   4.5670   35.315   5.1032   32.316   6.5332   40.009   8.1731   55.121   6.0537   61.072   6.8398 0.000000 0.000000 
1 1 1   21    0   21 o   41.822   7.5871   21.202   5.4219   17.791   6.9952   26.333   8.5808   36.985   10.894   46.659   10.563 0.000000 0.000000 
1 1 1   21    0   22 o   39.267   7.5348   19.149   5.2012   13.538   6.7993   27.063   8.0753   30.260   11.815   48.275   9.3545 0.000000 0.000000 
1 1 1   21    0   23 o   50.753   7.0948   32.446   5.8151   41.311   7.7737   21.182   8.7622   62.289   6.3594   39.216   12.685 0.000000 0.000000 
1 1 1   21    0   24 o   25.542   8.7247   9.7892   6.0333   17.157   8.6349   2.7613   8.4334   33.482   13.371   17.602   11.211 0.000000 0.000000 
1 1 1   21    0   25 o   16.025   7.4657  -0.3683   5.9779   3.6167   8.6749  -3.9716   8.2491   18.376   11.553   13.673   9.4591 0.000000 0.000000 
1 1 1   21    0   26 o   16.379   7.7113  -5.0241   6.5346   7.1821   10.490 -12.7634   8.3531   21.884   13.259   10.874   7.8774 0.000000 0.000000 
1 1 1   21    0   27 o   19.638   8.4193  -2.5168   6.4297   14.606   11.056 -11.2677   7.9037   28.487   14.917   10.789   7.8111 0.000000 0.000000 
1 1 1   21    0   28 o   14.631   7.3662 -10.7048   7.4315  -1.3910   12.788 -15.4539   9.1317   18.297   12.368   10.965   8.0054 0.000000 0.000000 
1 1 1   21    0   29 f   15.081   7.2424  -6.1555   7.1730 -26.4414   12.598   3.5754   8.7254   11.846   8.7494   18.317   11.544 0.000000 0.000000 
1 1 1   21    0   30 o   37.441   6.7225   20.621   7.7542 -12.2861   12.937   39.071   9.6870   14.894   10.641   59.988   8.2187 0.000000 0.000000 
1 1 1   21    0   31 o   85.929   8.8643   81.468   14.943   81.468   14.943   81.468   14.943   85.929   8.8643   85.929   8.8643 0.000000 0.000000 
1 1 1   21    0   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    0   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    0   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    0   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    0   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    0   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    0   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    0   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    1    0 o   42.961   6.8411   22.526   5.0232   26.467   6.7541   17.647   7.5142   49.872   6.9212   36.050   11.802 0.000000 0.000000 
1 1 1   21    1    1 o   44.932   4.0064   21.153   3.5826   18.502   4.9686   24.024   5.1705   41.903   5.9287   47.960   5.3904 -6.057442 8.012865 
1 1 1   21    1    2 o   47.694   3.7487   23.654   3.5678   25.962   5.1904   21.586   4.9123   49.931   5.1976   45.456   5.4033 4.474972 7.497350 
1 1 1   21    1    3 o   40.782   4.3809   17.663   3.5604   18.696   4.9440   16.550   5.1316   42.142   5.8660   39.423   6.5084 2.719036 8.761775 
1 1 1   21    1    4 o   36.199   5.1457   14.586   3.5957   16.216   5.1224   13.001   5.0487   38.402   6.9222   33.997   7.6156 4.404953 10.29144 
1 1 1   21    1    5 o   22.938   5.8668   5.2277   3.4741   4.5036   4.9985   5.9043   4.8319   22.118   8.3208   23.757   8.2730 -1.638775 11.73358 
1 1 1   21    1    6 o   24.883   5.8907   6.2076   3.6249   3.0144   4.9492   9.9029   5.3241   20.362   8.1098   29.405   8.5460 -9.042725 11.78141 
1 1 1   21    1    7 o   18.476   5.3442   0.6833   3.4488  -3.8252   5.0286   4.6874   4.7389   14.848   6.9237   22.104   8.1427 -7.255934 10.68841 
1 1 1   21    1    8 o   17.689   5.3722   0.2390   3.4800   1.9815   4.8261  -1.6485   5.0229   19.107   7.8569   16.271   7.3288 2.835642 10.74439 
1 1 1   21    1    9 o   31.148   5.6829   11.089   3.5941   9.2312   5.0868   12.941   5.0788   28.446   8.3811   33.849   7.6771 -5.402941 11.36578 
1 1 1   21    1   10 o   32.500   5.3256   12.023   3.4385   15.075   4.8436   8.9223   4.8821   37.003   6.7991   27.996   8.1987 9.007074 10.65117 
1 1 1   21    1   11 o   28.598   5.7954   9.1875   3.6121   12.535   5.2296   6.1341   4.9949   33.123   7.9776   24.074   8.4087 9.048843 11.59088 
1 1 1   21    1   12 o   44.361   4.0680   20.670   3.5991   18.721   4.9226   22.909   5.2756   42.085   5.8484   46.637   5.6560 -4.551811 8.136025 
1 1 1   21    1   13 o   29.614   5.7957   10.101   3.5496   9.9508   5.0651   10.245   4.9759   29.382   8.2708   29.845   8.1212 -0.4630756 11.59134 
1 1 1   21    1   14 o   27.513   5.6076   8.0574   3.5951   13.725   5.2589   3.0851   4.9258   34.724   7.7683   20.303   8.0892 14.42132 11.21525 
1 1 1   21    1   15 f   39.511   4.7758   17.422   3.5933   20.011   4.8488   14.269   5.3517   43.600   5.5606   35.423   7.7662 8.176559 9.551635 
1 1 1   21    1   16 o   37.083   5.1151   15.263   3.7013   22.938   5.4513   8.6971   5.0416   46.578   5.8518   27.588   8.3913 18.99022 10.23023 
1 1 1   21    1   17 o   56.868   3.2373   33.635   3.6497   38.419   5.1457   28.792   5.1774   61.106   4.2105   52.630   4.9187 8.476028 6.474663 
1 1 1   21    1   18 o   41.990   4.5203   18.948   3.6843   21.978   5.3316   16.178   5.0972   45.659   5.8385   38.321   6.9025 7.338234 9.040603 
1 1 1   21    1   19 o   38.100   5.1893   16.160   3.7987   16.223   5.1791   16.087   5.5886   38.336   7.0161   37.864   7.6477 0.4719315 10.37854 
1 1 1   21    1   20 o   42.808   4.4903   19.504   3.8438   20.001   5.4663   19.019   5.4061   43.366   6.3024   42.250   6.3978 1.116577 8.980639 
1 1 1   21    1   21 o   28.982   6.2042   9.4122   4.0824   13.425   5.9075   5.7443   5.6480   33.968   8.6662   23.996   8.8808 9.971252 12.40847 
1 1 1   21    1   22 o   25.921   6.3633   7.3778   4.0383   7.2184   5.6174   7.5483   5.8096   25.682   8.9224   26.161   9.0751 -0.4794807 12.72661 
1 1 1   21    1   23 o   17.099   5.5611  -4.1033   4.4898  -8.1388   6.3622  -0.0996   6.3370   14.903   7.1825   19.296   8.4920 -4.393610 11.12216 
1 1 1   21    1   24 o   17.925   5.7780  -2.7506   4.6426  -0.7227   6.3986  -5.0049   6.7464   18.933   8.4084   16.917   7.9273 2.015388 11.55605 
1 1 1   21    1   25 o   22.288   6.4728   2.3845   4.9007  -2.2863   7.0401   6.7757   6.8261   18.820   8.5553   25.755   9.7156 -6.934835 12.94552 
1 1 1   21    1   26 o   23.452   6.7363   4.2244   4.9443   3.6633   6.9766   4.7907   7.0081   22.948   9.4433   23.955   9.6091 -1.006268 13.47259 
1 1 1   21    1   27 o   26.357   6.8884   7.2981   4.8773   5.1541   6.8735   9.4723   6.9217   24.128   9.5736   28.586   9.9068 -4.458532 13.77672 
1 1 1   21    1   28 o   34.002   7.2275   14.476   5.5869   18.556   7.4926   9.3669   8.3845   39.182   9.6193   28.822   10.790 10.35963 14.45499 
1 1 1   21    1   29 o   23.757   7.1048   3.1506   5.9191  -0.3442   9.2303   5.5915   7.7141   22.393   10.016   25.121   10.080 -2.728369 14.20959 
1 1 1   21    1   30 o   28.211   8.0669   7.5065   7.1754   10.616   10.067   4.2957   10.230   30.427   11.705   25.996   11.103 4.431614 16.13384 
1 1 1   21    1   31 o   20.667   6.9101  -8.1965   7.6351  -2.7012   11.001 -13.3042   10.606   22.782   10.473   18.552   9.0172 4.230333 13.82016 
1 1 1   21    1   32 o   21.607   10.117   0.0000   0.0000  ?   ?   -4.4025   10.906  ?   ?    21.607   10.117      ?      ? 
1 1 1   21    1   33 o   82.561   7.9554   0.0000   0.0000  ?   ?    78.866   13.136  ?   ?    82.561   7.9554      ?      ? 
1 1 1   21    1   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    1   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    1   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    1   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    1   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    1   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    2    0 o   72.179   3.8905   54.212   5.5356   49.406   7.7528   59.211   7.9066   68.751   5.7147   75.608   5.2807 0.000000 0.000000 
1 1 1   21    2    1 o   43.903   4.1101   20.357   3.5906   22.394   5.0471   18.269   5.1092   46.266   5.4545   41.540   6.1497 4.725376 8.220104 
1 1 1   21    2    2 o   38.743   4.8605   16.315   3.6892   15.810   5.2200   16.819   5.2146   37.784   7.1673   39.702   6.5672 -1.917473 9.720993 
1 1 1   21    2    3 o   27.276   5.8318   8.1315   3.6887   4.2293   5.1838   12.134   5.2501   21.943   8.4109   32.610   8.0807 -10.66719 11.66362 
1 1 1   21    2    4 o   19.935   5.6055   2.0962   3.5501   5.4272   5.0609  -1.1307   4.9811   23.280   8.4304   16.589   7.3903 6.691242 11.21106 
1 1 1   21    2    5 o   23.292   5.8734   4.9062   3.7146   8.7346   5.2674   1.1187   5.2392   27.733   8.6060   18.851   7.9953 8.881653 11.74685 
1 1 1   21    2    6 o   38.427   4.8152   16.066   3.6119   17.523   5.1372   14.641   5.0793   40.593   6.3277   36.262   7.2599 4.330544 9.630476 
1 1 1   21    2    7 o   20.196   5.7666   2.7298   3.6028   2.8001   5.1243   2.6611   5.0666   20.304   8.1868   20.087   8.1235 0.2167721 11.53322 
1 1 1   21    2    8 o   34.484   5.4273   13.486   3.6657   16.153   5.2185   10.887   5.1503   38.177   7.1000   30.791   8.2104 7.385883 10.85454 
1 1 1   21    2    9 f   41.490   4.6463   19.016   3.6558   23.280   5.0917   14.479   5.2522   47.133   5.4014   35.846   7.5616 11.28625 9.292667 
1 1 1   21    2   10 f   51.752   3.5677   27.858   3.6874   29.990   5.3458   25.922   5.0930   53.664   4.9808   49.840   5.1093 3.823975 7.135314 
1 1 1   21    2   11 o   57.770   3.2615   34.516   3.7640   32.324   5.2152   36.900   5.4379   55.834   4.6703   59.707   4.5538 -3.873096 6.522935 
1 1 1   21    2   12 o   54.417   3.4760   30.851   3.7801   32.163   5.3396   29.532   5.3521   55.629   4.7993   53.206   5.0297 2.422989 6.952052 
1 1 1   21    2   13 o   27.271   5.9871   8.3370   3.7477   11.351   5.3178   5.3630   5.2824   31.302   8.3411   23.240   8.5910 8.061779 11.97417 
1 1 1   21    2   14 o   24.959   5.9154   6.4902   3.6630   9.8122   5.2271   3.2848   5.1346   29.151   8.4663   20.767   8.2636 8.383852 11.83075 
1 1 1   21    2   15 o   22.512   6.1259   4.5004   3.9001   5.3533   5.4923   3.6330   5.5390   23.431   8.7404   21.592   8.5857 1.839842 12.25190 
1 1 1   21    2   16 o   25.480   5.9947   6.8451   3.7345   3.8241   5.2259   9.9978   5.3386   21.493   8.3992   29.467   8.5555 -7.973421 11.98934 
1 1 1   21    2   17 o   34.326   5.6786   13.605   3.8978   9.7452   5.5723   17.303   5.4543   29.114   8.8152   39.538   7.1608 -10.42422 11.35715 
1 1 1   21    2   18 o   33.275   5.8990   12.687   3.9546   15.244   5.6927   10.303   5.4977   36.648   7.9883   29.902   8.6821 6.746000 11.79793 
1 1 1   21    2   19 o   47.763   4.3932   24.461   4.1416   28.059   5.7684   20.633   5.9501   51.694   5.5793   43.831   6.7875 7.862953 8.786324 
1 1 1   21    2   20 o   32.322   6.4117   12.260   4.3363   13.880   6.1663   10.676   6.0991   34.432   8.8942   30.212   9.2374 4.219690 12.82331 
1 1 1   21    2   21 o   26.518   6.6250   7.7250   4.3937   7.7174   6.1023   7.7330   6.3312   26.460   9.2892   26.576   9.4484 -0.1160469 13.24998 
1 1 1   21    2   22 o   23.205   6.6405   4.1041   4.8042   2.8320   6.8618   5.3271   6.7284   22.164   9.2616   24.246   9.5188 -2.082630 13.28100 
1 1 1   21    2   23 o   41.191   6.2481   19.849   4.9992   21.463   7.0067   18.175   7.1348   43.223   8.4052   39.158   9.2469 4.065147 12.49610 
1 1 1   21    2   24 o   30.798   6.4925   10.260   5.5282   20.060   7.3083  -2.8459   8.4517   41.296   9.0942   20.301   9.2686 20.99438 12.98501 
1 1 1   21    2   25 o   63.719   4.6277   44.244   5.7957   48.748   7.8239   38.767   8.6275   67.863   5.7644   59.574   7.2410 8.289139 9.255307 
1 1 1   21    2   26 o   56.830   5.5447   35.862   6.3005   34.851   8.8078   36.921   9.0164   55.993   7.8651   57.667   7.8177 -1.673862 11.08949 
1 1 1   21    2   27 o   45.123   8.1041   26.099   7.3300   26.072   10.324   26.127   10.408   45.132   11.422   45.113   11.499 0.1905823E-01 16.20812 
1 1 1   21    2   28 o   32.998   8.4560   13.088   7.4388   7.8562   10.324   18.736   10.727   28.419   11.556   37.576   12.348 -9.156847 16.91194 
1 1 1   21    2   29 o   26.623   7.9379   5.1542   7.2674   7.0320   10.153   3.1813   10.407   27.783   11.406   25.462   11.043 2.320993 15.87581 
1 1 1   21    2   30 o   31.677   8.4416   11.997   7.3457   9.1622   10.099   15.180   10.704   29.166   11.595   34.188   12.272 -5.021130 16.88324 
1 1 1   21    2   31 o   22.746   7.3079  -0.8851   7.2789  -2.1408   10.200   0.4179   10.391   22.050   10.115   23.441   10.550 -1.391405 14.61581 
1 1 1   21    2   32 o   17.548   6.1021 -15.6327   7.4701 -19.1110   10.568 -12.1589   10.561   16.655   8.2708   18.441   8.9741 -1.785917 12.20416 
1 1 1   21    2   33 o   22.207   7.2703  -3.3965   7.8097   2.8692   11.170  -9.3881   10.923   24.796   11.056   19.618   9.4443 5.177965 14.54056 
1 1 1   21    2   34 o   49.519   10.963   40.572   12.603   56.780   18.951   27.720   16.876   58.914   15.768   40.124   15.235 18.79014 21.92551 
1 1 1   21    2   35 o   40.946   11.251   29.175   12.810   38.817   21.313   23.722   16.028   44.030   17.012   37.861   14.727 6.169189 22.50131 
1 1 1   21    2   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    2   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    2   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    2   39 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    3    0 o   84.451   3.3927   73.144   5.6575   84.277   8.2248   63.147   7.7943   90.704   4.5583   78.198   5.0263 0.000000 0.000000 
1 1 1   21    3    1 o   56.813   3.8075   34.917   4.1635   27.786   6.3448   40.310   5.5175   51.125   6.2052   62.501   4.4139 -11.37647 7.614954 
1 1 1   21    3    2 o   59.104   3.2502   36.143   3.8415   36.284   5.4800   36.006   5.3867   59.204   4.6280   59.004   4.5646 0.1999779 6.500368 
1 1 1   21    3    3 o   69.495   2.7830   49.537   3.8672   50.130   5.4357   48.930   5.5031   69.937   3.8861   69.052   3.9847 0.8851624 5.565974 
1 1 1   21    3    4 o   66.278   2.9415   45.147   3.8878   49.928   5.5921   40.675   5.4090   69.736   4.0094   62.819   4.3052 6.917431 5.883061 
1 1 1   21    3    5 o   45.066   4.1738   21.502   3.7398   18.701   5.2214   24.453   5.3591   41.909   6.2295   48.223   5.5566 -6.314030 8.347562 
1 1 1   21    3    6 o   35.875   5.3414   14.464   3.7171   17.123   5.4153   12.095   5.1114   39.241   7.1660   32.509   7.9227 6.732136 10.68278 
1 1 1   21    3    7 o   23.143   6.0701   5.2568   3.7366   4.9066   5.1961   5.6318   5.3773   22.647   8.4907   23.640   8.6772 -0.9931202 12.14030 
1 1 1   21    3    8 o   22.568   5.9505   4.6196   3.7397   1.9932   5.3635   7.1044   5.2170   19.742   8.2149   25.394   8.6110 -5.652332 11.90101 
1 1 1   21    3    9 o   25.789   6.0881   7.3772   3.7152   8.5622   5.2360   6.1756   5.2724   27.358   8.5986   24.220   8.6212 3.137926 12.17625 
1 1 1   21    3   10 o   22.894   6.0513   5.0467   3.7492   5.7889   5.2802   4.2920   5.3244   23.758   8.6104   22.030   8.5048 1.727545 12.10250 
1 1 1   21    3   11 o   33.156   5.7909   12.751   3.8522   14.871   5.3687   10.501   5.5307   36.259   7.6423   30.052   8.7025 6.206652 11.58182 
1 1 1   21    3   12 o   54.418   3.5979   30.870   3.9064   28.140   5.4514   33.752   5.6007   51.870   5.2548   56.965   4.9159 -5.094086 7.195799 
1 1 1   21    3   13 o   47.603   4.1677   23.940   3.9677   23.715   5.5760   24.172   5.6470   47.380   5.8843   47.826   5.9037 -0.4458237 8.335335 
1 1 1   21    3   14 o   35.521   5.7697   14.411   4.0244   12.397   5.6272   16.520   5.7579   32.756   8.5129   38.286   7.7902 -5.529224 11.53937 
1 1 1   21    3   15 o   23.759   5.9886   4.2661   4.0951  -1.5181   5.6930   10.468   5.8950   17.453   7.8344   30.065   9.0596 -12.61146 11.97727 
1 1 1   21    3   16 o   22.650   6.0834   3.4581   4.2221  -1.8984   6.0517   8.5378   5.8933   17.750   8.0168   27.550   9.1521 -9.800615 12.16677 
1 1 1   21    3   17 o   22.128   6.3351   3.4843   4.3574   3.7011   6.0438   3.2497   6.2880   22.214   8.9182   22.042   9.0000 0.1717968 12.67024 
1 1 1   21    3   18 o   50.036   4.4493   26.675   4.4523   26.411   6.2656   26.944   6.3277   49.786   6.2926   50.285   6.2918 -0.4996872 8.898528 
1 1 1   21    3   19 o   38.691   6.2255   17.473   4.7186   16.108   6.6259   18.877   6.7212   36.990   9.0241   40.392   8.5788 -3.402172 12.45107 
1 1 1   21    3   20 o   33.217   6.6711   13.175   4.6396   13.560   6.5730   12.793   6.5497   33.702   9.4009   32.731   9.4678 0.9711037 13.34221 
1 1 1   21    3   21 o   28.050   7.0181   8.9152   5.1362   11.656   6.5742   4.6224   8.2282   31.270   9.5966   24.831   10.243 6.439772 14.03611 
1 1 1   21    3   22 f   41.251   6.8886   20.452   5.5986   19.368   7.9477   21.519   7.8879   39.976   9.9644   42.526   9.5142 -2.549049 13.77711 
1 1 1   21    3   23 o   33.779   8.1104   13.925   7.0169   20.091   9.6312   6.9496   10.244   39.656   11.484   27.901   11.456 11.75507 16.22084 
1 1 1   21    3   24 o   25.897   7.4388   4.1050   6.4511   11.095   9.2475  -2.5212   9.0039   30.734   11.366   21.059   9.6003 9.675320 14.87770 
1 1 1   21    3   25 o   29.075   8.0374   7.8672   7.0499   2.1965   9.5149   14.770   10.498   24.135   10.515   34.015   12.159 -9.880362 16.07478 
1 1 1   21    3   26 o   36.298   8.3171   17.127   6.9081   16.272   10.035   17.896   9.5237   35.410   11.943   37.187   11.578 -1.776127 16.63411 
1 1 1   21    3   27 o   28.840   8.1978   7.9925   7.3677   4.2111   10.248   12.038   10.600   25.958   11.101   31.722   12.066 -5.764017 16.39551 
1 1 1   21    3   28 o   28.145   8.0589   7.1333   7.2498   11.585   10.203   2.5938   10.303   31.265   11.853   25.025   10.921 6.239874 16.11778 
1 1 1   21    3   29 o   45.604   7.9234   26.515   7.2267   21.879   9.8872   31.833   10.589   40.847   11.574   50.361   10.824 -9.514267 15.84684 
1 1 1   21    3   30 o   51.909   7.5642   33.941   7.5838   28.200   10.168   41.139   11.385   46.451   11.084   57.368   10.297 -10.91705 15.12850 
1 1 1   21    3   31 o   53.942   7.1693   36.790   7.5374   31.733   10.588   41.985   10.732   48.833   11.091   59.051   9.0872 -10.21794 14.33867 
1 1 1   21    3   32 o   41.701   11.013   31.950   12.788   24.770   18.965   37.936   17.316   37.190   15.460   46.213   15.688 -9.022236 22.02543 
1 1 1   21    3   33 o   31.098   9.8458   10.031   12.556   11.818   19.011   8.6482   16.722   31.995   14.340   30.201   13.495 1.793852 19.69157 
1 1 1   21    3   34 o   28.528   9.2876   3.8761   12.010   5.6620   19.398   2.7659   15.294   29.827   13.788   27.229   12.447 2.597357 18.57530 
1 1 1   21    3   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    3   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    3   37 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    3   38 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    4    0 o   64.012   4.5002   43.412   5.6424   47.710   8.2115   39.566   7.7663   67.177   6.2112   60.847   6.5136 0.000000 0.000000 
1 1 1   21    4    1 o   52.221   3.8358   28.645   3.9903   25.539   5.5816   31.892   5.7066   49.208   5.6715   55.233   5.1659 -6.025928 7.671538 
1 1 1   21    4    2 o   64.514   3.2706   43.183   4.2139   40.909   5.9900   45.411   5.9293   62.758   4.7723   66.270   4.4735 -3.512669 6.541203 
1 1 1   21    4    3 o   30.811   5.8307   10.962   3.7531   7.9717   5.3017   13.967   5.3138   26.583   8.6806   35.040   7.7869 -8.456772 11.66142 
1 1 1   21    4    4 o   29.125   6.3725   9.8025   4.1576   7.6986   5.8906   11.891   5.8690   26.395   9.1399   31.855   8.8823 -5.460020 12.74499 
1 1 1   21    4    5 o   22.893   6.1200   4.7385   3.9355   2.5572   5.6285   6.8251   5.5047   20.617   8.4827   25.168   8.8239 -4.550879 12.23997 
1 1 1   21    4    6 o   19.065   5.8000   0.6932   4.0048   1.5535   5.7204  -0.1338   5.6085   19.829   8.3794   18.300   8.0216 1.529318 11.60001 
1 1 1   21    4    7 o   20.036   5.9346   1.8611   4.0010   1.5097   5.7380   2.1937   5.5819   19.826   8.3858   20.246   8.3998 -0.4198055 11.86923 
1 1 1   21    4    8 o   21.077   6.0937   2.7786   4.1004   3.8741   5.6942   1.5988   5.9094   22.018   8.7210   20.137   8.5133 1.881699 12.18736 
1 1 1   21    4    9 o   18.794   5.6732   0.2080   3.9018   3.2614   5.6031  -2.6666   5.4366   21.320   8.5755   16.267   7.4297 5.052794 11.34638 
1 1 1   21    4   10 o   34.620   6.1626   13.904   4.2671   13.888   6.0430   13.921   6.0263   34.592   8.7291   34.647   8.7015 -0.5457687E-01 12.32529 
1 1 1   21    4   11 o   38.208   5.4994   16.408   4.1557   9.6478   5.7235   23.946   6.0436   28.976   8.9667   47.440   6.3697 -18.46403 10.99882 
1 1 1   21    4   12 o   43.229   5.0901   20.389   4.2579   16.867   5.8564   24.338   6.2015   38.687   7.8424   47.770   6.4910 -9.082962 10.18018 
1 1 1   21    4   13 o   42.558   5.2097   19.993   4.2937   23.470   6.1277   16.639   6.0181   46.874   6.5363   38.243   8.1142 8.630852 10.41943 
1 1 1   21    4   14 o   36.240   6.0326   15.067   4.3222   12.219   5.9191   18.319   6.3260   32.353   8.8815   40.126   8.1663 -7.772743 12.06520 
1 1 1   21    4   15 o   33.542   6.4336   13.238   4.4883   16.019   6.3900   10.530   6.3057   37.094   8.7455   29.991   9.4381 7.103086 12.86712 
1 1 1   21    4   16 o   37.790   6.0134   18.046   4.8820   26.096   6.3946   6.7980   7.5589   49.346   6.4794   26.233   10.132 23.11273 12.02682 
1 1 1   21    4   17 o   28.969   7.0627   9.7004   4.9840   10.466   6.9634   8.8961   7.1366   29.826   9.9483   28.112   10.028 1.713526 14.12533 
1 1 1   21    4   18 o   30.770   7.6041   11.290   5.8772   8.3795   8.9029   13.538   7.8244   28.293   10.982   33.247   10.521 -4.954113 15.20815 
1 1 1   21    4   19 o   21.231   6.7404  -2.2971   6.1981   3.0144   8.5094  -8.2995   9.0459   23.883   10.162   18.579   8.8587 5.303492 13.48085 
1 1 1   21    4   20 o   18.743   6.2799  -7.6018   6.3299  -4.7224   8.4101 -11.3644   9.6138   19.318   8.9870   18.167   8.7739 1.150251 12.55970 
1 1 1   21    4   21 o   21.603   6.9388  -1.9551   6.5210  -2.0606   9.1701  -1.8473   9.2748   21.494   9.7691   21.712   9.8565 -0.2179298 13.87755 
1 1 1   21    4   22 o   36.252   8.1583   16.836   6.8790   21.239   9.5369   12.061   9.9317   40.815   11.304   31.689   11.767 9.126038 16.31659 
1 1 1   21    4   23 o   41.765   7.6491   21.885   6.4481   20.637   9.0014   23.201   9.2412   40.459   10.884   43.071   10.750 -2.611679 15.29820 
1 1 1   21    4   24 o   43.475   7.7945   23.536   6.8478   18.461   9.2190   29.782   10.228   37.949   11.308   49.001   10.730 -11.05228 15.58900 
1 1 1   21    4   25 o   38.935   7.7957   18.835   6.6112   26.335   9.7471   12.445   8.9971   45.996   10.774   31.875   11.270 14.12069 15.59135 
1 1 1   21    4   26 o   39.196   8.2386   20.117   7.0219   22.569   9.4959   17.159   10.431   42.197   11.102   36.196   12.176 6.001137 16.47724 
1 1 1   21    4   27 o   28.268   7.6860   8.2687   6.3875   3.5299   9.1077   12.856   8.9605   24.491   10.469   32.046   11.256 -7.555065 15.37197 
1 1 1   21    4   28 o   28.895   7.8702   9.2587   6.9153   14.756   9.2239   2.2027   10.450   33.394   11.449   24.397   10.801 8.997185 15.74039 
1 1 1   21    4   29 o   28.675   7.9866   10.021   6.7251   10.996   9.7187   9.1258   9.3155   29.456   11.466   27.895   11.121 1.561565 15.97312 
1 1 1   21    4   30 o   27.686   8.9842   3.9187   11.306   2.2361   16.742   5.3290   15.328   27.412   12.725   27.960   12.686 -0.5478954 17.96842 
1 1 1   21    4   31 o   44.854   10.775   33.992   11.508   36.221   17.176   32.177   15.501   45.609   15.624   44.098   14.843 1.510746 21.55094 
1 1 1   21    4   32 o   31.956   9.7320   11.891   11.220   19.799   17.310   6.1618   14.734   35.462   14.757   28.451   12.691 7.011011 19.46404 
1 1 1   21    4   33 o   46.615   15.503   0.0000   0.0000  ?   ?    37.943   16.909  ?   ?    46.615   15.503      ?      ? 
1 1 1   21    4   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    4   35 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    4   36 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    5    0 o   24.080   9.1277   9.7158   6.0302   8.1487   8.6373   11.206   8.4228   22.372   12.678   25.788   13.135 0.000000 0.000000 
1 1 1   21    5    1 o   36.104   6.3221   15.175   4.5389   15.366   6.6433   15.007   6.2160   36.210   9.1614   35.998   8.7146 0.2125092 12.64422 
1 1 1   21    5    2 o   37.250   6.1293   17.380   4.7933   23.242   6.1387   8.2242   7.6724   46.643   6.5806   27.857   10.342 18.78551 12.25850 
1 1 1   21    5    3 o   35.976   6.1427   15.039   4.3926   17.082   6.1609   12.927   6.2645   38.730   8.2043   33.221   9.1445 5.508560 12.28546 
1 1 1   21    5    4 o   25.648   6.6279   6.8110   4.4312   6.3838   6.5848   7.1646   5.9906   25.388   9.5504   25.907   9.1928 -0.5185337 13.25581 
1 1 1   21    5    5 o   47.190   4.8455   23.813   4.5520   20.883   6.2294   27.170   6.6679   43.978   7.0824   50.401   6.6149 -6.422638 9.691043 
1 1 1   21    5    6 o   27.571   6.9524   8.1679   4.7886   7.2698   6.2287   9.4659   7.4881   26.132   9.3635   29.009   10.279 -2.877462 13.90471 
1 1 1   21    5    7 f   44.525   5.2758   21.869   4.5621   21.514   6.7893   22.161   6.1599   43.631   8.0841   45.420   6.7811 -1.789337 10.55159 
1 1 1   21    5    8 o   35.485   6.6792   15.570   4.9271   18.330   6.2688   11.111   7.9692   40.180   8.0850   30.790   10.634 9.390633 13.35835 
1 1 1   21    5    9 o   37.949   7.3588   17.714   5.9200   22.201   8.2706   13.000   8.4775   43.150   9.8039   32.747   10.977 10.40256 14.71758 
1 1 1   21    5   10 o   33.327   7.6535   13.556   5.8445   14.623   8.3358   12.524   8.1968   34.448   10.854   32.206   10.794 2.241440 15.30701 
1 1 1   21    5   11 o   62.009   4.9069   41.618   6.0850   41.888   8.5812   41.346   8.6301   62.242   6.8934   61.776   6.9850 0.4665680 9.813717 
1 1 1   21    5   12 o   44.551   7.0163   25.333   6.7812   10.047   9.9722   38.482   9.2486   30.126   11.637   58.975   7.8411 -28.84962 14.03251 
1 1 1   21    5   13 o   53.443   7.6461   34.979   7.8887   31.249   10.949   39.006   11.376   50.021   11.222   56.865   10.389 -6.844173 15.29230 
1 1 1   21    5   14 o   39.113   8.7890   19.710   7.8638   14.642   10.595   25.926   11.734   34.098   12.213   44.129   12.642 -10.03110 17.57796 
1 1 1   21    5   15 o   52.397   7.8521   34.057   7.9686   34.190   11.098   33.915   11.449   52.708   10.898   52.086   11.307 0.6214066 15.70416 
1 1 1   21    5   16 o   34.340   9.0256   14.881   8.2631   14.888   11.408   14.873   11.985   34.329   12.635   34.350   12.892 -0.2099228E-01 18.05110 
1 1 1   21    5   17 o   25.102   7.7894   0.9680   7.7745   6.7073   10.763  -5.2946   11.243   28.034   11.649   22.170   10.344 5.863390 15.57887 
1 1 1   21    5   18 o   24.758   7.8198  -1.3119   8.3206   6.5466   11.404 -10.2580   12.167   28.242   11.878   21.274   10.175 6.967924 15.63965 
1 1 1   21    5   19 o   24.800   7.7146  -0.2342   7.8162   7.8931   11.018  -8.4688   11.090   28.847   11.868   20.754   9.8592 8.092287 15.42913 
1 1 1   21    5   20 o   27.925   8.1721   6.4257   7.7547   11.035   10.380   0.6042   11.665   30.822   11.880   25.028   11.225 5.794388 16.34430 
1 1 1   21    5   21 o   42.633   8.3527   23.665   7.4294   27.444   10.689   20.133   10.334   46.198   11.580   39.068   12.040 7.129341 16.70533 
1 1 1   21    5   22 o   27.875   8.0391   6.6721   7.1736   2.8917   9.7500   11.134   10.592   24.761   10.713   30.989   11.989 -6.228590 16.07825 
1 1 1   21    5   23 o   22.477   7.0926  -0.3878   6.5481   1.8471   9.2407  -2.6417   9.2801   23.691   10.341   21.263   9.7096 2.427549 14.18514 
1 1 1   21    5   24 o   58.345   5.9078   38.345   6.8769   35.142   9.3948   42.042   10.094   55.663   8.4389   61.027   8.2699 -5.363354 11.81551 
1 1 1   21    5   25 o   42.722   7.5928   23.280   6.4870   24.813   9.3472   21.857   9.0100   44.171   10.682   41.273   10.793 2.897568 15.18569 
1 1 1   21    5   26 o   55.422   6.3724   37.120   6.7530   41.726   9.2283   31.810   9.9081   60.653   7.6075   50.191   10.225 10.46182 12.74471 
1 1 1   21    5   27 o   34.480   8.1367   16.565   6.5918   15.736   9.4433   17.353   9.2057   33.614   11.579   35.347   11.435 -1.732788 16.27337 
1 1 1   21    5   28 o   51.331   9.6570   40.223   10.406   49.774   14.781   30.836   14.654   59.247   12.836   43.416   14.432 15.83079 19.31391 
1 1 1   21    5   29 o   31.558   9.4055   12.186   10.055   17.003   15.395   8.6015   13.279   34.044   14.021   29.073   12.540 4.970503 18.81095 
1 1 1   21    5   30 o   38.709   10.180   24.350   10.584   22.675   15.895   25.684   14.187   37.284   14.632   40.134   14.156 -2.850163 20.35932 
1 1 1   21    5   31 o   36.959   10.016   21.861   10.221   25.798   16.202   19.258   13.172   38.582   14.848   35.336   13.447 3.245255 20.03237 
1 1 1   21    5   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    5   33 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    5   34 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    6    0 o   62.173   9.4314   53.316   9.3255   68.965   12.218   31.476   14.434   79.948   7.7764   44.397   17.185 0.000000 0.000000 
1 1 1   21    6    1 o   53.848   6.1708   34.438   6.1272   39.843   7.9985   26.761   9.5324   60.874   6.5697   46.822   10.448 14.05255 12.34153 
1 1 1   21    6    2 o   56.977   6.0025   38.621   6.1792   29.336   9.8277   44.692   7.9466   49.193   10.319   64.761   6.1352 -15.56857 12.00494 
1 1 1   21    6    3 o   38.434   7.8298   18.477   6.5906   24.500   9.4669   12.812   9.1807   44.486   10.745   32.381   11.391 12.10548 15.65957 
1 1 1   21    6    4 o   43.430   7.8552   23.718   6.8985   27.066   9.7932   20.420   9.7191   46.902   10.676   39.958   11.525 6.943970 15.71036 
1 1 1   21    6    5 o   39.365   8.0123   19.944   6.8825   14.651   10.055   24.610   9.4405   34.105   11.929   44.625   10.700 -10.52024 16.02459 
1 1 1   21    6    6 o   40.807   8.2164   21.355   7.0287   20.484   9.9213   22.233   9.9590   39.915   11.687   41.700   11.552 -1.784645 16.43279 
1 1 1   21    6    7 o   54.296   6.7256   34.427   7.1412   34.012   10.308   34.810   9.9029   53.331   10.032   55.260   8.9603 -1.928368 13.45120 
1 1 1   21    6    8 o   63.925   7.8799   45.283   10.075   45.283   10.075  ?   ?    63.925   7.8799  ?   ?       ?      ? 
1 1 1   21    6    9 o   36.640   8.4663   17.313   7.1496   18.395   10.037   16.198   10.187   37.724   11.913   35.556   12.033 2.168369 16.93267 
1 1 1   21    6   10 o   53.872   6.7557   34.244   7.0264   39.255   9.7868   28.914   10.094   59.231   8.2615   48.512   10.691 10.71911 13.51149 
1 1 1   21    6   11 o   35.136   8.1715   15.445   7.1125   21.737   9.7809   8.3832   10.362   41.289   11.451   28.984   11.660 12.30532 16.34303 
1 1 1   21    6   12 f   29.431   8.0678   9.4133   6.7856   8.6458   9.4866   10.217   9.7099   28.746   11.297   30.116   11.521 -1.369886 16.13550 
1 1 1   21    6   13 o   24.365   7.5103   1.7486   6.9348  -1.2190   9.5651   5.0369   10.069   22.308   10.077   26.422   11.139 -4.114004 15.02062 
1 1 1   21    6   14 o   36.600   8.2119   17.262   6.7780   15.715   9.6719   18.755   9.5014   35.023   11.725   38.177   11.501 -3.153980 16.42386 
1 1 1   21    6   15 o   35.229   8.2564   15.931   6.8098   14.188   9.5970   17.699   9.6644   33.509   11.660   36.948   11.692 -3.438831 16.51285 
1 1 1   21    6   16 o   45.363   7.4515   25.322   6.6995   31.857   9.8213   19.635   9.1620   51.499   9.8882   39.227   11.150 12.27173 14.90304 
1 1 1   21    6   17 o   47.601   7.1663   27.627   6.6247   31.104   9.3759   24.161   9.3615   51.204   9.5114   43.998   10.722 7.205818 14.33255 
1 1 1   21    6   18 o   36.839   7.9335   17.155   6.4840   21.232   9.3501   13.378   8.9995   40.884   11.136   32.795   11.303 8.089569 15.86702 
1 1 1   21    6   19 o   28.609   7.8754   8.7292   6.4931   9.6918   9.2348   7.7881   9.1313   29.416   11.240   27.802   11.034 1.613920 15.75085 
1 1 1   21    6   20 o   26.317   7.5352   5.2858   6.4803  -0.2782   9.1849   10.801   9.1444   22.339   9.9911   30.296   11.283 -7.957294 15.07042 
1 1 1   21    6   21 o   19.994   6.5943  -5.3481   6.5427  -9.5398   9.2379  -1.1293   9.2678   18.170   8.7319   21.818   9.8839 -3.647924 13.18856 
1 1 1   21    6   22 o   19.870   6.5756  -4.7569   6.5397  -5.2407   9.2282  -4.2689   9.2691   19.635   9.2134   20.104   9.3844 -0.4688950 13.15119 
1 1 1   21    6   23 o   25.718   7.5534   5.6289   6.5777   1.2510   9.1532   10.304   9.4589   22.526   10.027   28.909   11.299 -6.383045 15.10688 
1 1 1   21    6   24 o   28.789   8.7552   9.0352   9.0948   9.2754   13.259   8.8217   12.498   29.026   12.525   28.551   12.236 0.4749203 17.51037 
1 1 1   21    6   25 f   38.440   9.6887   23.221   9.4205   24.330   13.326   22.114   13.319   39.296   13.734   37.584   13.670 1.711781 19.37734 
1 1 1   21    6   26 o   41.924   9.7408   26.872   9.4005   29.795   14.073   24.516   12.632   43.581   14.142   40.266   13.399 3.314816 19.48164 
1 1 1   21    6   27 o   30.473   9.0562   10.787   9.4131   15.008   13.760   7.0733   12.906   32.830   13.344   28.117   12.247 4.713121 18.11247 
1 1 1   21    6   28 o   34.412   9.4520   17.473   9.3333   21.914   13.913   13.840   12.585   37.084   13.896   31.741   12.817 5.342350 18.90404 
1 1 1   21    6   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    6   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    6   31 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    6   32 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    7    0 o   26.705   10.486   12.831   8.2908   10.110   12.265   15.121   11.251   24.484   14.578   28.925   15.076 0.000000 0.000000 
1 1 1   21    7    1 o   31.901   7.7966   12.284   6.0887   14.981   8.8620   9.8722   8.3798   34.461   11.223   29.341   10.826 5.119236 15.59322 
1 1 1   21    7    2 o   30.462   7.6689   11.042   5.9005   10.737   8.3388   11.347   8.3502   30.165   10.832   30.759   10.859 -0.5934849 15.33786 
1 1 1   21    7    3 o   32.546   7.7129   13.107   6.0952   9.3758   9.0371   16.222   8.2556   29.075   11.117   36.018   10.695 -6.942726 15.42580 
1 1 1   21    7    4 o   28.166   7.6725   8.4634   6.1031   7.3910   8.4711   9.6209   8.8006   27.117   10.670   29.215   11.028 -2.098289 15.34490 
1 1 1   21    7    5 o   37.823   7.7012   18.127   6.1595   16.780   8.9980   19.315   8.4495   36.266   11.247   39.380   10.523 -3.113930 15.40246 
1 1 1   21    7    6 f   33.697   7.8413   14.224   6.2592   17.422   8.6731   10.748   9.0422   37.118   10.946   30.276   11.230 6.841457 15.68252 
1 1 1   21    7    7 o   29.538   7.8074   9.8489   6.2943   12.558   8.9371   7.1823   8.8663   31.936   11.239   27.140   10.840 4.795658 15.61475 
1 1 1   21    7    8 o   29.265   7.6806   9.0397   6.3130   3.6146   8.8259   14.723   9.0337   24.439   10.372   34.091   11.331 -9.652109 15.36129 
1 1 1   21    7    9 o   41.479   7.7059   21.678   6.4717   21.387   8.9707   21.994   9.3455   41.294   10.756   41.663   11.037 -0.3698425 15.41171 
1 1 1   21    7   10 o   39.413   7.7288   19.585   6.3225   21.766   9.0838   17.535   8.8055   41.639   10.814   37.187   11.046 4.451687 15.45764 
1 1 1   21    7   11 o   25.998   7.5862   5.0805   6.4774   1.8387   8.9713   8.6108   9.3621   23.434   10.210   28.561   11.223 -5.127466 15.17232 
1 1 1   21    7   12 f   21.067   6.7705  -2.2799   6.2889  -5.2897   9.1742   0.3882   8.6377   19.900   9.3073   22.234   9.8353 -2.334850 13.54100 
1 1 1   21    7   13 o   24.717   7.4417   3.6014   6.4604   3.7334   9.2622   3.4764   9.0155   24.903   10.599   24.532   10.449 0.3712997 14.88339 
1 1 1   21    7   14 o   35.996   7.9610   16.420   6.3504   18.530   9.4261   14.666   8.5931   37.878   11.464   34.115   11.049 3.763443 15.92196 
1 1 1   21    7   15 o   28.548   7.8397   8.8239   6.3949   10.512   9.5189   7.4350   8.6333   30.005   11.428   27.091   10.736 2.914513 15.67948 
1 1 1   21    7   16 o   28.560   7.7792   8.9382   6.3644   12.330   9.2589   5.9000   8.7628   31.350   11.398   25.769   10.590 5.580614 15.55850 
1 1 1   21    7   17 o   35.110   7.9659   16.053   6.3873   20.457   9.6059   12.563   8.5517   38.953   11.530   31.267   10.995 7.686220 15.93176 
1 1 1   21    7   18 o   37.865   7.8794   19.411   6.4283   22.097   9.0557   16.683   9.1266   40.792   10.891   34.937   11.389 5.855286 15.75883 
1 1 1   21    7   19 o   29.345   8.5626   8.6382   8.3729   18.351   12.872   1.5148   11.024   34.700   13.268   23.989   10.828 10.71193 17.12527 
1 1 1   21    7   20 o   32.308   8.6647   13.460   8.3347   22.601   11.865   4.5543   11.711   38.643   12.986   25.972   11.475 12.67099 17.32934 
1 1 1   21    7   21 o   34.112   8.9748   16.667   8.1652   18.351   11.998   15.214   11.144   35.264   12.960   32.959   12.419 2.304527 17.94958 
1 1 1   21    7   22 o   30.369   8.5946   10.242   8.3923   18.491   12.018   2.3923   11.724   35.585   12.981   25.153   11.268 10.43193 17.18923 
1 1 1   21    7   23 o   25.186   7.9268   2.8862   8.0708   2.4470   11.584   3.3005   11.251   25.071   11.217   25.300   11.204 -0.2285957 15.85369 
1 1 1   21    7   24 o   22.793   7.5482  -3.8322   8.6345  -0.5817   12.392  -6.8999   12.038   24.107   11.096   21.479   10.236 2.627792 15.09642 
1 1 1   21    7   25 o   28.867   8.6115   9.5773   8.6373   6.0611   12.639   12.659   11.831   27.059   11.942   30.675   12.410 -3.616304 17.22310 
1 1 1   21    7   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    7   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    7   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    7   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    8    0 o   26.162   10.437   11.642   8.3071   17.263   12.719   7.4604   10.970   30.275   15.959   22.049   13.453 0.000000 0.000000 
1 1 1   21    8    1 o   33.970   7.3906   14.136   5.8187   20.147   8.3683   8.5087   8.0964   40.173   10.353   27.767   10.550 12.40553 14.78115 
1 1 1   21    8    2 o   44.422   6.9471   24.038   6.0088   23.677   8.4616   24.405   8.5342   44.057   9.8523   44.787   9.7970 -0.7300301 13.89417 
1 1 1   21    8    3 o   41.825   7.3194   21.826   6.1020   23.641   8.7337   20.095   8.5291   43.725   10.170   39.926   10.529 3.799603 14.63874 
1 1 1   21    8    4 o   36.801   7.5657   17.175   6.0512   12.838   8.4247   21.796   8.6971   31.962   10.943   41.640   10.451 -9.677979 15.13135 
1 1 1   21    8    5 o   29.280   7.8092   9.8202   6.3819   6.4695   8.9784   13.242   9.0732   26.343   10.755   32.217   11.325 -5.874069 15.61833 
1 1 1   21    8    6 o   30.829   7.6280   11.114   6.2148   4.8888   8.6673   17.702   8.9160   24.901   10.407   36.757   11.155 -11.85604 15.25604 
1 1 1   21    8    7 o   20.878   6.7860  -2.5946   6.4828  -4.3218   9.0114  -0.7418   9.3331   19.847   9.2601   21.909   9.9223 -2.061684 13.57207 
1 1 1   21    8    8 o   21.132   6.8108  -1.7296   6.4055  -4.1194   9.0185   0.7034   9.0996   19.877   9.2700   22.388   9.9807 -2.511089 13.62152 
1 1 1   21    8    9 o   23.584   7.2145   2.0908   6.4874  -3.1233   9.0876   7.5092   9.2639   20.332   9.4136   26.836   10.935 -6.504063 14.42894 
1 1 1   21    8   10 o   22.573   7.4573  -4.5252   8.4540 -10.7635   11.825   1.9979   12.091   20.088   9.7064   25.058   11.324 -4.969595 14.91462 
1 1 1   21    8   11 o   25.874   8.0991   4.1013   8.3057   7.1668   12.011   1.2926   11.498   27.513   11.897   24.235   10.992 3.278135 16.19821 
1 1 1   21    8   12 o   28.903   8.5308   9.7063   8.2993   6.8598   12.038   12.285   11.457   27.302   11.860   30.504   12.266 -3.201418 17.06161 
1 1 1   21    8   13 o   51.231   8.3571   35.716   8.4317   43.755   12.505   29.014   11.417   57.396   11.296   45.066   12.319 12.32981 16.71421 
1 1 1   21    8   14 o   32.601   8.8590   14.351   8.3023   20.219   12.192   9.2754   11.337   36.582   13.101   28.620   11.929 7.962255 17.71791 
1 1 1   21    8   15 o   39.332   9.2518   23.187   8.5592   21.173   12.278   25.090   11.938   37.500   13.175   41.164   12.992 -3.663628 18.50360 
1 1 1   21    8   16 o   40.428   8.8775   23.746   8.4740   15.121   12.165   31.877   11.811   32.964   12.828   47.892   12.275 -14.92812 17.75499 
1 1 1   21    8   17 o   33.375   9.0757   15.449   8.6726   19.352   12.278   11.564   12.252   36.192   13.129   30.559   12.534 5.632132 18.15137 
1 1 1   21    8   18 o   27.036   8.3304   5.5340   8.5401   9.5423   12.258   1.7537   11.905   29.187   12.297   24.885   11.241 4.302858 16.66072 
1 1 1   21    8   19 o   49.374   9.0214   35.315   9.0245   31.997   12.919   38.476   12.612   46.179   13.277   52.569   12.217 -6.390770 18.04279 
1 1 1   21    8   20 o   31.596   8.8671   13.412   8.7451   6.6129   12.559   19.812   12.185   27.292   11.983   35.900   13.073 -8.608250 17.73417 
1 1 1   21    8   21 o   40.636   13.728   0.0000   0.0000  ?   ?    26.739   13.259  ?   ?    40.636   13.728      ?      ? 
1 1 1   21    8   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    8   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    8   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    9    0 o   74.010   8.6721   61.538   12.539   61.538   12.539   61.538   12.539   74.010   8.6721   74.010   8.6721 0.000000 0.000000 
1 1 1   21    9    1 o   50.729   8.6092   35.396   8.6343   34.199   12.292   36.561   12.131   49.510   12.423   51.948   11.922 -2.438004 17.21831 
1 1 1   21    9    2 o   63.630   7.2826   50.657   8.8673   61.131   12.659   40.565   12.425   72.039   8.7860   55.221   11.617 16.81826 14.56525 
1 1 1   21    9    3 o   38.161   8.8159   19.241   8.8284   34.699   13.046   6.1798   11.991   49.044   13.062   27.278   11.843 21.76652 17.63178 
1 1 1   21    9    4 o   36.760   9.4785   20.219   9.0484   21.914   13.219   18.724   12.412   37.853   13.633   35.668   13.172 2.184967 18.95692 
1 1 1   21    9    5 o   30.748   8.9893   11.153   9.1113   16.469   13.239   6.3693   12.559   33.854   13.333   27.642   12.061 6.212177 17.97852 
1 1 1   21    9    6 o   33.431   9.2843   15.535   9.1000   19.398   13.493   12.312   12.325   35.830   13.617   31.032   12.624 4.798893 18.56851 
1 1 1   21    9    7 o   37.793   9.3959   21.543   9.1553   15.201   13.273   27.299   12.645   32.946   13.220   42.641   13.355 -9.695099 18.79182 
1 1 1   21    9    8 o   34.868   9.4025   18.029   9.0992   18.504   13.413   17.623   12.385   35.063   13.506   34.673   13.085 0.3902130 18.80507 
1 1 1   21    9    9 o   25.358   8.1354   1.9239   8.9236   1.9292   12.899   1.9191   12.358   25.525   11.597   25.191   11.413 0.3341694 16.27088 
1 1 1   21    9   10 o   27.992   8.5411   6.4911   8.9729   13.760   13.026  -0.0731   12.378   31.711   12.952   24.272   11.138 7.439123 17.08210 
1 1 1   21    9   11 o   28.194   8.5007   6.1114   8.9038   16.916   13.059  -3.2744   12.172   33.627   13.242   22.761   10.662 10.86637 17.00131 
1 1 1   21    9   12 o   26.731   8.4014   5.3297   9.0209   3.6808   12.959   6.8798   12.565   26.042   11.748   27.420   12.013 -1.377966 16.80286 
1 1 1   21    9   13 o   25.495   8.1780   2.0886   9.2663  -3.8990   13.593   7.2869   12.665   23.411   11.036   27.580   12.072 -4.169191 16.35609 
1 1 1   21    9   14 o   32.122   13.041   0.0000   0.0000  ?   ?    15.174   13.126  ?   ?    32.122   13.041      ?      ? 
1 1 1   21    9   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    9   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    9   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    9   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21    9   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   10    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   10    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   10    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   10    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   10    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   10    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   10    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   10    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   21   10    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0    0 o   38.030   9.8047   18.429   8.1409   35.367   12.959   7.3870   10.463   53.075   14.161   22.985   13.564 0.000000 0.000000 
1 1 1   22    0    1 o   22.817   9.1878   8.3192   6.2685   10.815   10.231   6.8189   7.9318   24.909   13.920   20.725   11.996 0.000000 0.000000 
1 1 1   22    0    2 o   19.371   8.3031   1.2993   6.1641   11.895   10.004  -5.1860   7.8264   25.992   14.024   12.750   8.8926 0.000000 0.000000 
1 1 1   22    0    3 o   26.465   8.0174   7.1352   5.7769   21.732   9.1435  -2.5626   7.4529   39.369   13.087   13.562   9.2651 0.000000 0.000000 
1 1 1   22    0    4 o   22.682   8.5856   1.8875   6.3449   18.617   10.529  -7.6519   7.9507   33.423   14.926   11.941   8.4886 0.000000 0.000000 
1 1 1   22    0    5 o   13.483   6.7067  -6.3893   6.0419  -2.9291   9.9319  -8.4220   7.6125   15.622   10.679   11.344   8.1169 0.000000 0.000000 
1 1 1   22    0    6 o   19.792   8.3846   3.0355   5.9528   11.609   9.7975  -1.9812   7.4948   25.692   13.874   13.892   9.4189 0.000000 0.000000 
1 1 1   22    0    7 o   33.968   9.8016   16.425   6.1827   23.569   11.099   13.211   7.4447   39.023   15.061   28.913   12.548 0.000000 0.000000 
1 1 1   22    0    8 o   34.817   9.8415   16.778   6.4440   26.653   11.494   12.251   7.7820   42.437   14.950   27.198   12.803 0.000000 0.000000 
1 1 1   22    0    9 o   69.529   6.9077   40.021   7.4587   80.676   19.105   32.710   8.1017   83.814   11.658   55.244   7.4138 0.000000 0.000000 
1 1 1   22    0   10 o   36.741   10.980   12.938   6.7667   42.620   17.450   7.6846   7.3412   51.992   18.469   21.490   11.880 0.000000 0.000000 
1 1 1   22    0   11 o   63.087   6.2705   38.226   6.8920   64.332   13.260   28.562   8.0675   76.110   8.9178   50.064   8.8176 0.000000 0.000000 
1 1 1   22    0   12 o   28.069   10.707   12.463   7.4454   20.097   14.428   9.6923   8.6922   32.404   17.021   23.734   12.995 0.000000 0.000000 
1 1 1   22    0   13 o   27.711   10.215   12.823   6.7423   15.592   13.082   11.821   7.8677   28.865   15.898   26.557   12.832 0.000000 0.000000 
1 1 1   22    0   14 o   36.452   8.4558   23.150   7.5604   3.5137   14.199   30.920   8.9318   21.273   13.933   51.631   9.5843 0.000000 0.000000 
1 1 1   22    0   15 o   38.986   9.5139   26.138   8.0389   12.272   15.107   31.615   9.4948   26.392   15.953   51.580   10.370 0.000000 0.000000 
1 1 1   22    0   16 o   49.473   9.4559   30.644   7.6925   37.724   13.536   27.266   9.3488   52.515   14.895   46.430   11.653 0.000000 0.000000 
1 1 1   22    0   17 o   41.819   8.0749   33.884   8.9372  -7.3803   19.438   44.945   10.064   19.986   13.961   63.652   8.1184 0.000000 0.000000 
1 1 1   22    0   18 o   85.359   6.1561   80.853   10.288   83.893   14.316   77.607   14.794   87.418   8.3280   83.299   9.0683 0.000000 0.000000 
1 1 1   22    0   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    0   30 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    1    0 o   16.761   7.9373  -0.6919   7.1093  -2.1672   10.405   0.5997   9.7361   16.338   11.085   17.184   11.363 0.000000 0.000000 
1 1 1   22    1    1 o   19.454   6.0924  -0.9490   4.7943  -3.8860   6.7740   1.9986   6.7862   17.530   8.1208   21.377   9.0842 -3.846315 12.18485 
1 1 1   22    1    2 o   17.736   5.7898  -3.7213   4.8294  -2.1390   6.8568  -5.2788   6.8031   18.629   8.4618   16.843   7.9048 1.785898 11.57959 
1 1 1   22    1    3 o   19.587   6.1821  -1.2839   5.0202  -4.1970   7.2015   1.4700   7.0019   17.965   8.3415   21.210   9.1266 -3.245134 12.36426 
1 1 1   22    1    4 o   25.053   6.7979   6.0573   4.8045   4.5251   6.6775   7.7018   6.9180   23.409   9.3841   26.697   9.8380 -3.287796 13.59581 
1 1 1   22    1    5 o   33.862   6.8565   13.872   4.8797   13.383   6.9798   14.339   6.8248   33.239   9.8252   34.486   9.5661 -1.246994 13.71293 
1 1 1   22    1    6 o   58.381   4.3340   36.380   5.0570   36.919   7.3079   35.885   7.0050   58.740   6.2206   58.022   6.0364 0.7175598 8.667991 
1 1 1   22    1    7 o   64.099   4.1981   43.659   5.3699   47.729   7.7383   39.879   7.4579   67.085   5.7675   61.113   6.1017 5.972210 8.396149 
1 1 1   22    1    8 o   69.157   3.7849   49.977   5.1989   58.802   7.6744   42.492   7.0677   74.905   5.1228   63.408   5.5732 11.49634 7.569874 
1 1 1   22    1    9 o   60.704   4.3713   39.540   5.2776   34.989   7.4539   44.115   7.4734   56.951   6.5441   64.457   5.7973 -7.505836 8.742638 
1 1 1   22    1   10 o   62.578   4.3392   41.757   5.4224   38.931   7.4573   44.927   7.8985   60.307   6.1829   64.849   6.0900 -4.542088 8.678463 
1 1 1   22    1   11 o   40.230   7.4866   20.151   6.1077   21.748   8.8501   18.699   8.4396   41.789   10.575   38.672   10.600 3.117649 14.97322 
1 1 1   22    1   12 o   35.866   8.0834   16.626   6.5382   17.711   8.3030   14.855   10.608   37.652   10.586   34.080   12.219 3.571838 16.16680 
1 1 1   22    1   13 o   21.843   7.0810  -2.9479   7.0493  -3.2112   10.262  -2.7127   9.6999   22.011   10.117   21.675   9.9096 0.3367310 14.16206 
1 1 1   22    1   14 o   29.225   8.3059   8.8107   7.4252   8.5324   10.586   9.0803   10.417   29.057   11.746   29.392   11.747 -0.3354206 16.61176 
1 1 1   22    1   15 o   21.221   7.0400  -7.3617   7.6844 -13.5854   10.783  -0.9393   10.954   18.751   9.1073   23.690   10.738 -4.938332 14.08006 
1 1 1   22    1   16 o   23.368   7.3908  -2.7245   7.6851 -13.7794   11.369   6.5772   10.429   19.263   9.3545   27.473   11.445 -8.209953 14.78155 
1 1 1   22    1   17 o   27.612   8.3367   5.6990   8.3233   1.0938   11.948   10.040   11.601   25.167   11.321   30.057   12.241 -4.890553 16.67347 
1 1 1   22    1   18 o   20.410   6.8863  -8.6522   7.8867 -13.4071   11.528  -4.4682   10.814   19.270   9.3772   21.551   10.087 -2.281004 13.77267 
1 1 1   22    1   19 o   22.937   7.5122  -2.5612   8.2685  -5.9546   11.689   0.8377   11.698   21.564   10.186   24.309   11.045 -2.745258 15.02449 
1 1 1   22    1   20 o   37.239   9.0586   20.458   8.5751   28.404   12.335   13.026   11.929   43.416   13.110   31.062   12.505 12.35442 18.11727 
1 1 1   22    1   21 f   51.980   8.6000   36.848   8.9490   51.864   13.699   25.670   11.820   62.499   11.380   41.461   12.897 21.03858 17.19991 
1 1 1   22    1   22 o  116.299   8.3198   0.0000   0.0000  ?   ?   157.482   19.352  ?   ?   116.299   8.3198      ?      ? 
1 1 1   22    1   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    1   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    1   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    1   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    1   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    1   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    1   29 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    2    0 o   20.683   9.4040   4.0931   8.7380   7.2923   10.598  -2.6979   15.441   21.937   13.308   19.429   13.291 0.000000 0.000000 
1 1 1   22    2    1 o   26.244   7.4300   5.1373   6.5727   11.349   8.4840  -4.1869   10.395   30.775   10.938   21.714   10.059 9.061954 14.86004 
1 1 1   22    2    2 o   33.667   7.6486   13.959   5.9101   17.066   8.5817   11.155   8.1512   36.805   10.899   30.530   10.734 6.274979 15.29724 
1 1 1   22    2    3 o   24.706   7.3657   3.9587   6.2295   3.2537   8.7692   4.6769   8.8509   24.171   10.301   25.242   10.531 -1.071066 14.73149 
1 1 1   22    2    4 o   26.521   7.5227   5.6414   6.5437   11.099   8.6985  -1.4732   9.9320   30.552   11.054   22.490   10.207 8.061649 15.04539 
1 1 1   22    2    5 o   23.120   7.1866   1.0498   6.4865  -3.4191   10.581   3.7404   8.2101   22.211   10.236   24.029   10.091 -1.817612 14.37312 
1 1 1   22    2    6 o   24.730   7.6148   1.8213   7.2434   6.2266   10.148  -2.7537   10.342   27.184   11.305   22.277   10.205 4.906372 15.22968 
1 1 1   22    2    7 o   32.151   8.4265   12.686   7.2790   10.322   10.782   14.665   9.8667   30.392   12.012   33.910   11.821 -3.517633 16.85303 
1 1 1   22    2    8 o   27.910   8.1142   6.2584   7.5820   0.5709   10.754   11.880   10.691   24.263   10.832   31.557   12.084 -7.294674 16.22848 
1 1 1   22    2    9 o   38.179   8.4307   18.993   7.5356   12.063   10.693   25.828   10.621   31.722   12.103   44.636   11.740 -12.91409 16.86145 
1 1 1   22    2   10 o   47.407   8.1281   28.811   7.8747   38.972   11.386   19.495   10.902   56.581   10.455   38.234   12.448 18.34685 16.25624 
1 1 1   22    2   11 o   35.831   8.7273   16.438   7.8764   22.538   11.221   10.513   11.059   40.984   12.529   30.677   12.153 10.30721 17.45452 
1 1 1   22    2   12 o   40.219   8.7429   21.571   7.8988   16.816   11.216   26.251   11.126   35.743   12.589   44.696   12.135 -8.952255 17.48575 
1 1 1   22    2   13 o   36.139   9.0504   17.346   8.2094   15.996   11.640   18.682   11.580   35.003   12.775   37.275   12.824 -2.271435 18.10078 
1 1 1   22    2   14 o   30.334   8.5839   10.121   7.9166   8.8006   11.478   11.318   10.934   29.541   12.127   31.127   12.152 -1.586103 17.16786 
1 1 1   22    2   15 o   28.203   8.1314   5.1233   8.0317  -5.6007   11.393   15.719   11.325   21.939   10.284   34.468   12.598 -12.52912 16.26273 
1 1 1   22    2   16 o   27.256   8.1389   6.3199   7.6531   4.1621   10.813   8.4859   10.833   25.893   11.244   28.620   11.771 -2.727196 16.27788 
1 1 1   22    2   17 o   26.715   8.0510   5.6076   7.7092   9.7458   10.990   1.5982   10.817   29.190   11.905   24.240   10.842 4.950411 16.10200 
1 1 1   22    2   18 o   27.407   8.1747   7.3899   7.7328   4.6664   10.898   10.151   10.974   25.686   11.221   29.128   11.891 -3.441500 16.34941 
1 1 1   22    2   19 o   24.839   7.6678   3.4337   7.4186  -1.7964   10.758   8.1762   10.244   22.268   10.284   27.410   11.376 -5.141603 15.33563 
1 1 1   22    2   20 o   22.728   10.451  -1.2105   10.962  -1.2105   10.962  ?   ?    22.728   10.451  ?   ?       ?      ? 
1 1 1   22    2   21 o   28.386   9.0829   0.4926   11.907   17.737   16.869 -16.6290   16.809   34.214   14.420   22.559   11.048 11.65530 18.16587 
1 1 1   22    2   22 o   38.478   9.7263   18.699   11.398   42.680   16.776  -1.8658   15.535   51.180   15.255   25.777   12.070 25.40240 19.45250 
1 1 1   22    2   23 o   45.727   11.253   36.932   12.674   42.487   18.477   31.997   17.416   48.876   16.205   42.578   15.617 6.298042 22.50608 
1 1 1   22    2   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    2   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    2   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    2   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    2   28 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    3    0 o   25.003   10.266   10.502   9.0084   15.301   11.197   1.6949   15.168   29.087   15.070   20.919   13.945 0.000000 0.000000 
1 1 1   22    3    1 o   39.531   8.3281   20.386   7.0714   20.372   9.8820   20.400   10.123   39.591   11.687   39.471   11.868 0.1196823 16.65619 
1 1 1   22    3    2 o   50.627   6.8880   30.329   6.6840   34.060   10.106   27.428   8.9115   53.341   9.8427   47.912   9.6386 5.428177 13.77610 
1 1 1   22    3    3 o   42.639   7.8509   22.990   6.7472   22.044   9.2108   24.086   9.9116   41.834   10.900   43.444   11.302 -1.610607 15.70170 
1 1 1   22    3    4 o   45.194   7.8058   25.574   6.9795   27.820   10.424   23.750   9.3964   46.855   11.249   43.533   10.825 3.322079 15.61157 
1 1 1   22    3    5 o   34.856   8.1247   15.437   6.6023   17.563   9.4723   13.428   9.2076   36.899   11.559   32.813   11.421 4.085739 16.24943 
1 1 1   22    3    6 o   45.729   7.3327   26.098   7.0728   38.376   10.036   13.982   9.9690   58.128   8.6327   33.329   11.855 24.79918 14.66548 
1 1 1   22    3    7 o   39.253   8.2107   20.158   6.9771   17.358   10.512   22.363   9.3279   36.381   12.223   42.126   10.966 -5.745388 16.42144 
1 1 1   22    3    8 o   31.299   8.3295   11.235   7.1139   8.2721   9.5233   14.977   10.700   28.383   11.267   34.214   12.271 -5.830694 16.65910 
1 1 1   22    3    9 o   32.206   8.3127   11.849   7.1635   18.312   10.745   6.6788   9.6111   37.200   12.358   27.211   11.121 9.989058 16.62544 
1 1 1   22    3   10 o   37.664   8.7422   18.842   7.6064   18.140   10.691   19.562   10.824   37.016   12.327   38.311   12.400 -1.295086 17.48445 
1 1 1   22    3   11 o   22.394   7.2374  -2.3831   7.2674  -4.3783   10.209  -0.3331   10.348   21.383   9.9300   23.405   10.532 -2.021374 14.47487 
1 1 1   22    3   12 o   29.493   8.2367   8.6060   7.6992   1.0474   11.225   15.322   10.581   24.751   11.058   34.235   12.210 -9.484055 16.47330 
1 1 1   22    3   13 o   43.111   8.6089   25.225   7.9403   19.534   11.147   31.086   11.313   37.601   12.587   48.621   11.748 -11.01984 17.21775 
1 1 1   22    3   14 o   22.467   7.2339  -1.4680   7.2543  -5.0132   10.514   1.7534   10.022   21.087   9.8839   23.846   10.565 -2.759092 14.46783 
1 1 1   22    3   15 o   29.730   8.5040   9.9605   8.0786   4.4537   11.326   15.665   11.527   25.994   11.397   33.466   12.625 -7.472197 17.00794 
1 1 1   22    3   16 o   28.662   8.2995   9.3417   7.5291   12.462   11.425   6.9467   10.010   30.755   12.297   26.570   11.149 4.185003 16.59902 
1 1 1   22    3   17 o   32.980   7.7681   12.250   7.7796   27.641   10.688  -5.0952   11.346   44.524   11.807   21.435   10.098 23.08935 15.53621 
1 1 1   22    3   18 o   42.178   11.029   32.062   12.715   41.886   18.371   23.028   17.617   47.815   16.159   36.541   15.016 11.27478 22.05865 
1 1 1   22    3   19 o   37.068   10.594   22.000   12.136   31.917   18.824   14.947   15.875   41.399   15.990   32.736   13.902 8.663097 21.18830 
1 1 1   22    3   20 o   30.030   9.6408   6.6777   12.637   0.9729   17.383   13.072   18.404   27.652   12.886   32.409   14.343 -4.756905 19.28162 
1 1 1   22    3   21 o   23.843   8.1471 -10.9714   11.667  -7.2135   17.163 -14.2001   15.908   25.126   12.033   22.561   10.987 2.564346 16.29418 
1 1 1   22    3   22 o   31.208   9.9675   10.417   13.285   12.839   19.158   8.1744   18.437   32.137   14.400   30.279   13.786 1.857674 19.93501 
1 1 1   22    3   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    3   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    3   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    3   26 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    3   27 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    4    0 o   23.513   10.280   8.3497   9.0844   7.8407   11.498   9.1954   14.821   22.594   13.780   24.433   15.258 0.000000 0.000000 
1 1 1   22    4    1 o   36.077   7.6772   15.962   6.3366   9.4928   8.6997   23.273   9.2482   29.035   10.964   43.118   10.750 -14.08243 15.35436 
1 1 1   22    4    2 o   28.151   7.5456   7.7985   6.4446  -0.1881   9.8030   13.877   8.5525   23.006   10.305   33.297   11.025 -10.29144 15.09121 
1 1 1   22    4    3 o   20.891   6.7435  -2.5300   6.3094  -0.3862   8.5402  -5.1064   9.3622   21.624   9.6537   20.159   9.4182 1.465469 13.48696 
1 1 1   22    4    4 o   21.243   6.7622  -1.6087   6.2126  -6.5402   9.5679   1.9862   8.1689   19.775   9.3032   22.712   9.8163 -2.936981 13.52438 
1 1 1   22    4    5 o   23.858   7.3490   2.0108   6.6019   0.3647   9.0934   3.8456   9.6001   22.580   10.026   25.137   10.747 -2.557051 14.69793 
1 1 1   22    4    6 o   20.451   6.6002  -3.5703   6.2169  -9.5814   9.0219   1.8649   8.5789   17.944   8.6250   22.959   9.9930 -5.014633 13.20042 
1 1 1   22    4    7 f   21.203   6.9213  -3.7886   6.9433  -6.8803   9.8725  -0.7625   9.7671   19.889   9.3840   22.517   10.176 -2.628307 13.84269 
1 1 1   22    4    8 o   23.057   7.1436   1.6179   6.3202   0.1215   8.7978   3.2138   9.0854   21.988   9.8077   24.127   10.389 -2.139055 14.28722 
1 1 1   22    4    9 o   24.304   7.5012   2.6745   6.9253   4.6159   9.8808   0.8000   9.7092   25.494   10.901   23.114   10.307 2.379356 15.00240 
1 1 1   22    4   10 o   26.454   7.7565   5.8886   6.9583   1.0755   9.8614   10.661   9.8198   23.268   10.381   29.639   11.528 -6.371220 15.51304 
1 1 1   22    4   11 o   26.133   7.6882   6.2877   6.6848   4.1337   9.3174   8.5725   9.5962   24.507   10.536   27.759   11.199 -3.251736 15.37631 
1 1 1   22    4   12 o   34.076   8.6254   16.487   7.4725   16.759   10.640   16.222   10.496   34.287   12.243   33.865   12.153 0.4216423 17.25075 
1 1 1   22    4   13 o   32.627   8.0580   13.725   6.7772   21.272   10.132   7.6143   9.1168   38.670   11.923   26.583   10.843 12.08668 16.11595 
1 1 1   22    4   14 o   29.180   9.1490   8.1802   10.600   4.6210   14.440   12.338   15.608   27.270   12.347   31.089   13.505 -3.818689 18.29795 
1 1 1   22    4   15 o   34.559   9.7978   17.410   10.341   25.724   15.902   11.317   13.613   38.787   14.771   30.330   12.877 8.456228 19.59566 
1 1 1   22    4   16 o   32.902   9.7163   15.130   10.781   18.878   15.041   11.171   15.461   34.980   14.058   30.824   13.416 4.156517 19.43261 
1 1 1   22    4   17 o   30.055   9.0840   9.9589   9.8041   6.2626   14.200   13.326   13.553   28.277   12.546   31.832   13.140 -3.555500 18.16807 
1 1 1   22    4   18 o   24.948   8.3043  -5.4573   10.839   4.0545   15.588 -14.3602   15.081   27.961   12.716   21.934   10.684 6.026327 16.60860 
1 1 1   22    4   19 o   22.943   7.8257 -10.8173   10.818 -16.4155   15.902  -5.9937   14.761   21.992   10.764   23.895   11.362 -1.903339 15.65136 
1 1 1   22    4   20 o   27.114   8.7534   3.3887   10.581   1.5962   14.934   5.1956   14.994   26.397   12.163   27.830   12.592 -1.432323 17.50673 
1 1 1   22    4   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    4   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    4   23 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    4   24 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    4   25 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    5    0 o   20.281   9.2987   0.6208   9.2269   12.705   13.406 -10.2564   12.719   25.609   15.244   14.953   10.653 0.000000 0.000000 
1 1 1   22    5    1 o   24.611   7.3579   4.9245   6.2425   4.5261   8.9989   5.2942   8.6669   24.449   10.427   24.773   10.384 -0.3241901 14.71572 
1 1 1   22    5    2 o   28.703   7.8752   10.022   6.4873   8.3800   9.0945   11.723   9.2565   27.293   10.947   30.114   11.324 -2.821243 15.75050 
1 1 1   22    5    3 o   32.284   7.9651   13.597   6.4006   18.344   9.6170   9.8232   8.5758   36.247   11.684   28.321   10.829 7.925854 15.93021 
1 1 1   22    5    4 o   33.309   7.9895   15.090   6.5243   18.886   9.1556   11.174   9.2995   37.068   11.315   29.549   11.283 7.518847 15.97903 
1 1 1   22    5    5 o   37.616   8.1165   19.463   6.6480   22.079   9.8931   17.310   8.9768   39.754   11.680   35.478   11.273 4.276573 16.23304 
1 1 1   22    5    6 o   39.577   8.7684   23.794   7.9653   18.918   13.579   26.352   9.8350   34.914   13.561   44.240   11.119 -9.325535 17.53675 
1 1 1   22    5    7 o   29.069   8.6522   8.4575   8.8286   16.836   13.012   1.3106   12.018   33.588   13.221   24.549   11.164 9.038883 17.30446 
1 1 1   22    5    8 o   39.300   9.8468   24.672   9.7486   29.548   14.307   20.446   13.319   42.491   14.260   36.109   13.583 6.381680 19.69357 
1 1 1   22    5    9 f   29.641   8.7752   9.5847   9.0081   16.856   12.972   2.8133   12.518   33.702   13.220   25.580   11.543 8.122051 17.55049 
1 1 1   22    5   10 o   38.893   9.7804   23.797   10.022   31.870   14.167   15.708   14.180   44.791   14.155   32.995   13.501 11.79634 19.56083 
1 1 1   22    5   11 o   31.219   9.1274   12.052   9.3598   17.637   13.773   7.2602   12.759   34.382   13.580   28.056   12.199 6.325945 18.25489 
1 1 1   22    5   12 o   34.415   9.5142   16.660   9.6398   10.844   13.026   23.702   14.334   30.232   12.703   38.598   14.167 -8.365931 19.02847 
1 1 1   22    5   13 o   32.736   9.4161   14.444   9.6560   18.150   14.334   11.364   13.066   34.862   13.828   30.610   12.785 4.252193 18.83225 
1 1 1   22    5   14 o   36.482   9.7118   20.051   9.7215   15.868   13.326   24.810   14.213   33.431   13.310   39.532   14.147 -6.100468 19.42357 
1 1 1   22    5   15 o   30.931   9.0881   10.952   9.6844   2.8634   13.633   19.191   13.760   26.402   11.973   35.460   13.676 -9.058685 18.17611 
1 1 1   22    5   16 o   31.588   9.1788   11.539   10.263  -1.5621   15.041   22.955   14.040   25.356   11.873   37.819   14.001 -12.46320 18.35758 
1 1 1   22    5   17 o   28.541   12.669   0.0000   0.0000  ?   ?    7.6072   14.500  ?   ?    28.541   12.669      ?      ? 
1 1 1   22    5   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    5   19 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    5   20 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    5   21 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    5   22 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    6    0 o   24.901   15.036   11.511   13.386   11.511   13.386   11.511   13.386   24.901   15.036   24.901   15.036 0.000000 0.000000 
1 1 1   22    6    1 o   28.675   8.7037   8.0228   9.0725   4.7411   13.353   10.837   12.365   27.210   12.111   30.141   12.503 -2.930862 17.40748 
1 1 1   22    6    2 f   27.161   8.4785   4.7442   9.2112  -0.2233   13.453   9.1286   12.639   25.137   11.567   29.185   12.400 -4.048141 16.95701 
1 1 1   22    6    3 o   35.478   9.4400   18.634   9.0895   18.611   13.833   18.651   12.058   35.232   13.686   35.723   13.005 -0.4909630 18.87999 
1 1 1   22    6    4 o   37.938   9.5964   21.881   9.2377   23.736   13.439   20.219   12.719   39.143   13.781   36.732   13.358 2.411076 19.19286 
1 1 1   22    6    5 o   37.293   9.3729   19.155   9.1625   31.436   14.127   10.236   12.038   44.916   14.125   29.669   12.324 15.24668 18.74571 
1 1 1   22    6    6 o   35.304   9.2247   17.668   9.1327   25.818   12.912   9.5090   12.919   41.162   13.547   29.446   12.524 11.71638 18.44931 
1 1 1   22    6    7 o   33.521   9.3728   15.877   9.2477   18.831   13.960   13.566   12.345   35.232   13.736   31.809   12.756 3.422956 18.74558 
1 1 1   22    6    8 o   35.938   9.3356   18.596   9.1962   10.937   12.639   27.212   13.406   30.099   12.573   41.778   13.804 -11.67906 18.67130 
1 1 1   22    6    9 o   32.636   8.9763   13.876   9.2594   2.9528   13.579   23.369   12.659   26.309   11.939   38.963   13.408 -12.65405 17.95267 
1 1 1   22    6   10 o   33.500   9.4664   16.628   9.5809   15.701   13.379   17.603   13.726   32.899   13.244   34.102   13.530 -1.202618 18.93275 
1 1 1   22    6   11 o   35.901   9.4675   20.113   9.1497   19.225   13.233   20.926   12.665   35.142   13.447   36.659   13.331 -1.517242 18.93504 
1 1 1   22    6   12 o   24.740   11.557   0.0000   0.0000  ?   ?   -1.0737   14.093  ?   ?    24.740   11.557      ?      ? 
1 1 1   22    6   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    6   14 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    6   15 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    6   16 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    6   17 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    6   18 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   22    7   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    0   13 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    1    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    1    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    1    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    1    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    1    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    1    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    1    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    1    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    1    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    1    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    1   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    1   11 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    1   12 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    2    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    2    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    2    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    2    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    2    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    2    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    2    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    2    7 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    2    8 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    2    9 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    2   10 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    3    0 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    3    1 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    3    2 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    3    3 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    3    4 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    3    5 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
1 1 1   23    3    6 x  ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?   ?       ?      ? 
#END OF REFLECTIONS
