data_r4qxxsf
# 
_audit.revision_id    1_0
_audit.creation_date  2015-03-18
_audit.update_record   'Initial release' 
# 
_cell.entry_id      4qxx 
_cell.length_a      4.7550 
_cell.length_b      16.8160 
_cell.length_c      35.7590 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   90.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97920 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.445 
_diffrn_reflns.pdbx_d_res_low    17.879 
_diffrn_reflns.limit_h_max       3 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       11 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       24 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            649 
_diffrn_reflns.pdbx_number_obs   639 
# 
_entry.id   4qxx 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               4qxx 
_symmetry.space_group_name_H-M   'P 2 21 21' 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'           
2 '-X+1/2,  -Y,  Z+1/2' 
3 'X+1/2,  -Y+1/2,  -Z' 
4 '-X,  Y+1/2,  -Z+1/2' 
# 
#
loop_
_refln.crystal_id
_refln.wavelength_id
_refln.scale_group_code
_refln.index_h
_refln.index_k
_refln.index_l
_refln.status
_refln.F_meas_au
_refln.F_meas_sigma_au
_refln.intensity_meas
_refln.intensity_sigma
1 1 1    0    0    2 o   39.275   1.5277   15.502   1.1961 
1 1 1    0    0    4 o   2.6390   0.7821   0.0857   0.0359 
1 1 1    0    0    6 x  ?   ?   ?   ?  
1 1 1    0    0    8 o   44.990   2.6052   20.477   2.3277 
1 1 1    0    0   10 o   51.698   3.0271   27.068   3.1075 
1 1 1    0    0   12 o   97.605   6.1936   97.752   11.990 
1 1 1    0    0   14 o   47.400   3.1558   22.863   2.9647 
1 1 1    0    0   16 o   11.610   2.8889   1.5802   0.5798 
1 1 1    0    0   18 o   60.209   3.5315   37.034   4.2221 
1 1 1    0    0   20 o   24.831   3.2480   6.5614   1.5692 
1 1 1    0    0   22 o   10.742   5.8394   1.8567   1.7449 
1 1 1    0    0   24 o   9.7434   6.6650  -0.7725   3.8836 
1 1 1    0    1    1 o   50.343   2.2998   25.557   2.3052 
1 1 1    0    1    2 f   25.010   1.0797   6.2927   0.5379 
1 1 1    0    1    3 o   34.592   1.9348   12.096   1.3298 
1 1 1    0    1    4 f   40.140   1.7790   16.228   1.4222 
1 1 1    0    1    5 o   1.5906   0.9757   0.0225   0.0583 
1 1 1    0    1    6 o  113.617   4.3718  130.762   9.9022 
1 1 1    0    1    7 o   46.123   2.2061   21.467   2.0251 
1 1 1    0    1    8 o   7.3450   0.8950   0.5634   0.1282 
1 1 1    0    1    9 o   33.846   1.2644   11.513   0.8533 
1 1 1    0    1   10 o   9.6061   0.9038   0.9475   0.1708 
1 1 1    0    1   11 o   64.459   2.1014   41.803   2.7027 
1 1 1    0    1   12 o   80.091   2.8811   64.799   4.6020 
1 1 1    0    1   13 o   17.022   0.9033   2.9239   0.3057 
1 1 1    0    1   14 o   16.496   1.0326   2.7556   0.3379 
1 1 1    0    1   15 o   24.349   1.4394   6.0041   0.6959 
1 1 1    0    1   16 o   4.3983   2.3708   0.2808   0.2856 
1 1 1    0    1   17 o   5.1463   2.8801   0.3719   0.4388 
1 1 1    0    1   18 o   42.833   2.1736   18.643   1.8518 
1 1 1    0    1   19 o   4.1310   2.6184   0.0887   0.4552 
1 1 1    0    1   20 o   5.0694   3.1508   0.2224   0.6242 
1 1 1    0    1   21 f   5.4637   3.3607   0.3136   0.6959 
1 1 1    0    1   22 o   16.593   3.2238   3.1646   0.9560 
1 1 1    0    1   23 o   15.257   3.6536   2.8188   0.9663 
1 1 1    0    1   24 o   30.745   1.9372   9.8074   1.1815 
1 1 1    0    2    0 f  141.863   6.2585  204.074   17.683 
1 1 1    0    2    1 o   37.018   1.7420   13.811   1.2836 
1 1 1    0    2    2 o  102.803   3.2477  106.473   6.6629 
1 1 1    0    2    3 o  102.072   3.5207  105.114   7.1685 
1 1 1    0    2    4 o   23.675   1.2472   5.6552   0.5871 
1 1 1    0    2    5 o   62.445   3.5556   39.592   4.4105 
1 1 1    0    2    6 o   77.645   4.3134   61.362   6.6550 
1 1 1    0    2    7 o   8.1030   1.2406   0.6892   0.1908 
1 1 1    0    2    8 o   8.4563   0.7703   0.7330   0.1282 
1 1 1    0    2    9 o   37.232   2.2860   14.058   1.6890 
1 1 1    0    2   10 o   42.132   2.1526   17.940   1.8038 
1 1 1    0    2   11 o   71.548   4.5627   52.571   6.4745 
1 1 1    0    2   12 o   92.845   4.8404   88.533   8.9365 
1 1 1    0    2   13 o   25.903   1.6527   6.8069   0.8490 
1 1 1    0    2   14 o   27.618   1.8150   7.7495   0.9937 
1 1 1    0    2   15 o   30.651   1.4645   9.4841   0.8934 
1 1 1    0    2   16 o   38.010   1.5696   14.587   1.1888 
1 1 1    0    2   17 o   8.4457   1.3886   0.7615   0.2182 
1 1 1    0    2   18 o   8.0044   1.6450   0.7178   0.2328 
1 1 1    0    2   19 o   14.092   1.6308   2.0755   0.4491 
1 1 1    0    2   20 o   24.444   1.6654   6.1128   0.8065 
1 1 1    0    2   21 f   13.622   2.9574   2.1624   0.7056 
1 1 1    0    2   22 o   20.924   2.0656   4.6044   0.8490 
1 1 1    0    2   23 o   17.817   2.3682   3.4363   0.8205 
1 1 1    0    2   24 o   6.6963   4.0240   0.6497   0.9487 
1 1 1    0    3    1 o   85.495   2.6998   73.552   4.6062 
1 1 1    0    3    2 o   98.417   3.8196   97.934   7.4937 
1 1 1    0    3    3 o   10.290   0.5436   1.0678   0.1112 
1 1 1    0    3    4 f  111.995   4.3756  127.126   9.7685 
1 1 1    0    3    5 o   29.962   1.4134   9.0459   0.8430 
1 1 1    0    3    6 o   70.845   3.2888   50.786   4.6384 
1 1 1    0    3    7 o   61.919   2.2829   38.602   2.8188 
1 1 1    0    3    8 o   80.606   3.1839   65.656   5.1155 
1 1 1    0    3    9 f   72.226   3.2564   52.837   4.6834 
1 1 1    0    3   10 o   7.9122   1.3793   0.6752   0.2000 
1 1 1    0    3   11 o   55.687   2.6302   31.391   2.9154 
1 1 1    0    3   12 o   24.585   1.4947   6.1226   0.7293 
1 1 1    0    3   13 o   85.028   4.6929   74.440   7.9294 
1 1 1    0    3   14 o   18.753   1.1547   3.5621   0.4297 
1 1 1    0    3   15 o   57.647   2.8573   33.928   3.2770 
1 1 1    0    3   16 o   10.758   1.3751   1.2173   0.2881 
1 1 1    0    3   17 o   22.981   1.0855   5.3276   0.4965 
1 1 1    0    3   18 o   53.860   1.9180   29.325   2.0603 
1 1 1    0    3   19 o   9.2609   1.3975   0.9013   0.2468 
1 1 1    0    3   20 o   17.492   1.0183   3.1044   0.3537 
1 1 1    0    3   21 o   1.6474   1.1696  -0.1629   0.1495 
1 1 1    0    3   22 o   20.976   1.4080   4.5053   0.5853 
1 1 1    0    3   23 o   24.673   1.5006   6.2417   0.7348 
1 1 1    0    4    0 o   12.085   1.2062   1.5042   0.2863 
1 1 1    0    4    1 o   26.649   1.0285   7.1369   0.5464 
1 1 1    0    4    2 o   96.690   3.0451   94.202   5.8758 
1 1 1    0    4    3 o   35.162   2.1663   12.533   1.5115 
1 1 1    0    4    4 o  158.833   7.2403  260.810   22.897 
1 1 1    0    4    5 f   14.572   0.8975   2.1484   0.2595 
1 1 1    0    4    6 o   40.281   1.9302   16.372   1.5474 
1 1 1    0    4    7 o  114.885   6.6426  136.996   15.156 
1 1 1    0    4    8 o   82.566   4.3242   69.625   7.0992 
1 1 1    0    4    9 f   20.755   1.2690   4.3613   0.5227 
1 1 1    0    4   10 o   14.067   1.3357   2.0348   0.3695 
1 1 1    0    4   11 o   10.659   1.5066   1.1754   0.3124 
1 1 1    0    4   12 f   41.549   2.4929   17.552   2.0561 
1 1 1    0    4   13 o   67.121   3.8479   46.308   5.1301 
1 1 1    0    4   14 o   46.512   2.3517   22.005   2.1758 
1 1 1    0    4   15 o   13.685   2.0000   1.9606   0.5269 
1 1 1    0    4   16 o   16.441   1.6978   2.8024   0.5476 
1 1 1    0    4   17 f   8.3560   2.6220   0.8831   0.3835 
1 1 1    0    4   18 o   12.033   2.2833   1.6045   0.4935 
1 1 1    0    4   19 o   4.6131   2.3169   0.3215   0.2601 
1 1 1    0    4   20 o   17.007   1.1654   2.9543   0.3926 
1 1 1    0    4   21 o   2.1742   1.5117  -0.1641   0.2206 
1 1 1    0    4   22 f   13.607   1.3742   1.9278   0.3671 
1 1 1    0    4   23 o   35.498   0.8099   12.688   0.5743 
1 1 1    0    5    1 o   72.736   2.0125   53.158   2.9227 
1 1 1    0    5    2 o   12.235   1.1697   1.5388   0.2814 
1 1 1    0    5    3 o  131.640   4.6040  176.284   12.089 
1 1 1    0    5    4 o  117.507   5.3941  141.643   12.620 
1 1 1    0    5    5 o   25.911   1.6198   6.8045   0.8326 
1 1 1    0    5    6 o   67.273   2.7309   45.737   3.6611 
1 1 1    0    5    7 f  131.786   6.9785  181.958   18.284 
1 1 1    0    5    8 o   11.000   1.2604   1.2587   0.2711 
1 1 1    0    5    9 o  108.701   5.6935  122.509   12.306 
1 1 1    0    5   10 o   9.6892   2.8901   1.1633   0.4868 
1 1 1    0    5   11 o   8.5200   1.5704   0.7931   0.2419 
1 1 1    0    5   12 o   15.348   1.4786   2.4280   0.4461 
1 1 1    0    5   13 o   51.691   1.9057   27.017   1.9643 
1 1 1    0    5   14 o   4.4243   2.4543   0.2765   0.3148 
1 1 1    0    5   15 o   26.851   1.6690   7.3284   0.8892 
1 1 1    0    5   16 o   34.080   1.9983   11.825   1.3523 
1 1 1    0    5   17 o   4.6939   2.9263   0.1793   0.5421 
1 1 1    0    5   18 f   18.427   1.8581   3.5463   0.6722 
1 1 1    0    5   19 o   42.147   1.2331   17.960   1.0374 
1 1 1    0    5   20 o   9.7710   3.8584   1.3869   0.7220 
1 1 1    0    5   21 o   8.5825   2.1428   0.8758   0.3179 
1 1 1    0    5   22 o   3.4722   2.1765   0.0948   0.3051 
1 1 1    0    6    0 o   28.703   1.9841   8.3695   1.1280 
1 1 1    0    6    1 o   55.308   2.2814   30.876   2.5143 
1 1 1    0    6    2 o   18.074   0.9077   3.2935   0.3264 
1 1 1    0    6    3 o   79.128   3.5496   63.649   5.5932 
1 1 1    0    6    4 o   63.879   2.9149   41.355   3.7073 
1 1 1    0    6    5 o  115.972   6.1051  139.963   14.078 
1 1 1    0    6    6 o   28.537   1.5397   8.2315   0.8734 
1 1 1    0    6    7 f  105.320   5.9127  115.617   12.372 
1 1 1    0    6    8 o   11.123   1.3178   1.2909   0.2863 
1 1 1    0    6    9 o   11.041   1.4899   1.2878   0.3197 
1 1 1    0    6   10 o   4.6847   2.3793   0.3270   0.2759 
1 1 1    0    6   11 o   6.1499   2.3456   0.5172   0.2705 
1 1 1    0    6   12 o   5.1275   2.8877   0.3653   0.4449 
1 1 1    0    6   13 o   23.896   1.4337   5.7926   0.6801 
1 1 1    0    6   14 o   12.106   1.8164   1.5395   0.4200 
1 1 1    0    6   15 f   45.579   2.2079   21.158   2.0026 
1 1 1    0    6   16 f   7.9096   2.4951   0.7968   0.3458 
1 1 1    0    6   17 o   35.385   2.3572   13.026   1.6531 
1 1 1    0    6   18 o   4.9055   2.9597   0.2856   0.5178 
1 1 1    0    6   19 o   8.0454   3.4762   0.9688   0.5719 
1 1 1    0    6   20 o   11.148   3.0594   1.5455   0.5889 
1 1 1    0    6   21 o   15.478   2.5686   2.6681   0.7378 
1 1 1    0    7    1 f   28.987   1.7343   8.5178   0.9979 
1 1 1    0    7    2 o   10.353   0.9544   1.1000   0.1945 
1 1 1    0    7    3 o   62.381   3.0370   39.580   3.7699 
1 1 1    0    7    4 f   38.897   2.3530   15.393   1.8166 
1 1 1    0    7    5 f  101.276   3.9385  105.113   7.9513 
1 1 1    0    7    6 o   58.926   3.3673   35.652   3.9413 
1 1 1    0    7    7 o   18.071   1.5977   3.3560   0.5689 
1 1 1    0    7    8 o   6.1733   1.8457   0.4722   0.1981 
1 1 1    0    7    9 o   44.929   1.8328   20.421   1.6410 
1 1 1    0    7   10 o   10.176   1.6811   1.1079   0.3179 
1 1 1    0    7   11 o   17.639   1.3633   3.1768   0.4753 
1 1 1    0    7   12 o   8.9946   2.3713   0.9657   0.3677 
1 1 1    0    7   13 o   32.381   1.4135   10.596   0.9116 
1 1 1    0    7   14 o   36.162   2.5524   13.553   1.8275 
1 1 1    0    7   15 o   5.6271   3.5820   0.2133   0.8600 
1 1 1    0    7   16 o   9.2922   4.0935   1.3304   0.7919 
1 1 1    0    7   17 o   14.211   1.7159   2.1375   0.4759 
1 1 1    0    7   18 o   18.691   1.9053   3.6709   0.6989 
1 1 1    0    7   19 o   21.581   1.2996   4.7624   0.5567 
1 1 1    0    8    0 o   71.798   4.1380   52.938   5.9007 
1 1 1    0    8    1 o   46.618   2.8131   22.310   2.6030 
1 1 1    0    8    2 o   32.820   2.1702   11.013   1.4118 
1 1 1    0    8    3 o   34.171   1.4552   11.789   0.9906 
1 1 1    0    8    4 o   36.182   1.4937   13.216   1.0769 
1 1 1    0    8    5 o   10.338   1.3443   1.1256   0.2705 
1 1 1    0    8    6 o   27.945   1.3839   7.8936   0.7694 
1 1 1    0    8    7 o   8.1421   1.9227   0.7670   0.2717 
1 1 1    0    8    8 o   3.9096   2.2850   0.1902   0.2923 
1 1 1    0    8    9 o   13.258   1.4080   1.8233   0.3659 
1 1 1    0    8   10 o   32.701   1.3496   10.794   0.8794 
1 1 1    0    8   11 o   18.400   1.7883   3.5129   0.6467 
1 1 1    0    8   12 o   13.993   2.5368   2.1697   0.6442 
1 1 1    0    8   13 o   18.239   1.2840   3.4041   0.4637 
1 1 1    0    8   14 o   13.617   1.8613   1.9375   0.4984 
1 1 1    0    8   15 f   48.744   2.1347   24.477   2.0725 
1 1 1    0    8   16 o   13.596   3.2540   2.2201   0.7670 
1 1 1    0    8   17 o   58.278   1.8510   34.859   2.1527 
1 1 1    0    9    1 o   7.2679   3.5680   0.7992   0.6114 
1 1 1    0    9    2 o   26.933   2.0756   7.4438   1.1049 
1 1 1    0    9    3 o   26.445   1.3017   7.0689   0.6849 
1 1 1    0    9    4 o   26.961   1.2890   7.3454   0.6916 
1 1 1    0    9    5 o   37.311   1.4331   14.053   1.0660 
1 1 1    0    9    6 o   3.3155   1.7351   0.1623   0.1495 
1 1 1    0    9    7 f   12.860   1.1689   1.7017   0.2960 
1 1 1    0    9    8 o   23.925   1.2520   5.8059   0.5956 
1 1 1    0    9    9 o   4.3507   2.7345   0.1398   0.4856 
1 1 1    0    9   10 o   5.8934   3.4198   0.4923   0.6473 
1 1 1    0    9   11 o   54.504   2.2800   30.725   2.4760 
1 1 1    0    9   12 f   4.5287   2.6634   0.2656   0.4011 
1 1 1    0    9   13 o   7.1934   3.4151   0.8041   0.5549 
1 1 1    0    9   14 o   8.8965   3.3205   1.1110   0.5482 
1 1 1    0    9   15 o   29.100   1.4296   8.6588   0.8278 
1 1 1    0   10    0 o   8.3017   5.1847   0.6594   1.7115 
1 1 1    0   10    1 o   8.5249   5.5655   0.5202   2.2438 
1 1 1    0   10    2 o   5.9819   3.6729   0.4023   0.8284 
1 1 1    0   10    3 f   58.079   1.6269   34.284   1.8865 
1 1 1    0   10    4 o   31.238   1.1150   9.8615   0.6947 
1 1 1    0   10    5 f   5.2963   2.2608   0.4072   0.2425 
1 1 1    0   10    6 o   3.3564   1.8122   0.1653   0.1671 
1 1 1    0   10    7 o   29.843   0.9143   8.9717   0.5446 
1 1 1    0   10    8 o   8.7896   1.5069   0.8375   0.2437 
1 1 1    0   10    9 o   4.5561   3.0097  -0.0359   0.6807 
1 1 1    0   10   10 o   20.215   1.6120   4.2245   0.6436 
1 1 1    0   10   11 o   9.7818   3.8413   1.4009   0.7172 
1 1 1    0   10   12 o   14.750   3.2018   2.5927   0.8272 
1 1 1    0   11    1 o   8.0622   5.2072   0.5901   1.8962 
1 1 1    0   11    2 o   28.851   1.6265   8.5293   0.9323 
1 1 1    0   11    3 o   18.086   1.7402   3.4180   0.6187 
1 1 1    0   11    4 o   36.321   1.5125   13.446   1.0946 
1 1 1    0   11    5 o   30.319   1.4300   9.3759   0.8630 
1 1 1    0   11    6 o   23.895   1.7614   5.9250   0.8326 
1 1 1    0   11    7 o   21.011   0.9324   4.4707   0.3902 
1 1 1    0   11    8 o   3.0057   1.8989   0.0583   0.2376 
1 1 1    1    0    1 o   51.243   2.8580   26.603   2.9100 
1 1 1    1    0    2 o   48.541   2.2116   23.763   2.1375 
1 1 1    1    0    3 o   52.043   1.6714   27.205   1.7358 
1 1 1    1    0    4 o   26.225   1.5016   6.9528   0.7822 
1 1 1    1    0    5 f   93.728   5.2145   89.879   9.7114 
1 1 1    1    0    6 o   84.771   3.2879   72.602   5.5561 
1 1 1    1    0    7 o   68.624   3.1265   47.651   4.2719 
1 1 1    1    0    8 o   20.040   1.0941   4.0550   0.4358 
1 1 1    1    0    9 o   34.212   2.3597   11.916   1.5990 
1 1 1    1    0   10 o   13.165   1.4697   1.8002   0.3786 
1 1 1    1    0   11 o   26.370   1.9456   7.0889   1.0150 
1 1 1    1    0   12 x  ?   ?   ?   ?  
1 1 1    1    0   13 o   21.420   1.4463   4.6603   0.6138 
1 1 1    1    0   14 o   38.012   1.8886   14.628   1.4282 
1 1 1    1    0   15 o   4.4628   2.1390   0.2960   0.2182 
1 1 1    1    0   16 o  122.415   5.8175  160.542   14.174 
1 1 1    1    0   17 o   56.841   2.1732   32.722   2.4626 
1 1 1    1    0   18 f   95.780   3.9971   95.423   7.6280 
1 1 1    1    0   19 o   5.7115   3.2804   0.4510   0.5871 
1 1 1    1    0   20 o   14.608   3.2245   2.5076   0.8229 
1 1 1    1    0   21 o   45.757   2.3151   21.713   2.1071 
1 1 1    1    0   22 o   8.0065   5.5016  -0.5585   2.7112 
1 1 1    1    0   23 o   13.933   5.9818   3.2855   1.6956 
1 1 1    1    1    0 o   85.063   3.7875   73.279   6.4161 
1 1 1    1    1    1 x  ?   ?   ?   ?  
1 1 1    1    1    2 o   20.145   0.6366   4.0598   0.2565 
1 1 1    1    1    3 f   24.073   0.8470   5.7992   0.4078 
1 1 1    1    1    4 o   34.942   1.3715   12.232   0.9584 
1 1 1    1    1    5 o   6.8802   0.3931   0.4734   0.0541 
1 1 1    1    1    6 o   72.839   2.2691   53.358   3.3056 
1 1 1    1    1    7 o   37.879   1.2394   14.375   0.9390 
1 1 1    1    1    8 o   8.4376   0.6195   0.7123   0.1045 
1 1 1    1    1    9 o   21.238   0.6582   4.5132   0.2796 
1 1 1    1    1   10 f   11.940   0.6057   1.4264   0.1446 
1 1 1    1    1   11 o   26.795   0.8154   7.1880   0.4370 
1 1 1    1    1   12 o   40.086   1.1606   16.109   0.9305 
1 1 1    1    1   13 o   22.575   0.7996   5.1034   0.3610 
1 1 1    1    1   14 o   25.121   0.9484   6.3280   0.4765 
1 1 1    1    1   15 o   51.012   1.4726   26.248   1.5024 
1 1 1    1    1   16 o   24.245   0.9475   5.8983   0.4595 
1 1 1    1    1   17 f   22.650   0.9552   5.1471   0.4327 
1 1 1    1    1   18 o   26.389   1.1435   7.0056   0.6035 
1 1 1    1    1   19 o   38.388   1.1953   14.886   0.9177 
1 1 1    1    1   20 o   23.805   1.0212   5.7294   0.4862 
1 1 1    1    1   21 o   20.734   1.1344   4.3601   0.4704 
1 1 1    1    1   22 o   8.4605   2.5151   0.7828   0.4564 
1 1 1    1    1   23 o   15.302   3.6634   2.8954   1.1079 
1 1 1    1    2    0 o   19.703   0.9909   3.9134   0.3884 
1 1 1    1    2    1 f   54.484   1.3319   29.738   1.4513 
1 1 1    1    2    2 o   41.281   1.1712   17.065   0.9669 
1 1 1    1    2    3 o   79.922   2.3254   64.235   3.7171 
1 1 1    1    2    4 o   95.509   2.5931   91.878   4.9532 
1 1 1    1    2    5 o   54.615   1.4288   29.896   1.5607 
1 1 1    1    2    6 o   66.432   1.8256   44.308   2.4256 
1 1 1    1    2    7 f   27.037   0.9497   7.3186   0.5136 
1 1 1    1    2    8 o   20.305   0.7767   4.1267   0.3154 
1 1 1    1    2    9 o   17.220   0.8647   2.9689   0.2978 
1 1 1    1    2   10 o   23.062   0.8433   5.3252   0.3890 
1 1 1    1    2   11 o   21.190   0.8102   4.4956   0.3434 
1 1 1    1    2   12 o   42.282   1.3188   17.939   1.1152 
1 1 1    1    2   13 f   36.640   1.2051   13.475   0.8831 
1 1 1    1    2   14 o   34.404   1.1014   11.888   0.7579 
1 1 1    1    2   15 o   34.844   1.1617   12.207   0.8095 
1 1 1    1    2   16 o   67.478   2.0486   46.221   2.7647 
1 1 1    1    2   17 o   23.982   0.9465   5.7713   0.4540 
1 1 1    1    2   18 o   26.949   1.2516   7.3235   0.6746 
1 1 1    1    2   19 o   22.048   0.9400   4.8973   0.4145 
1 1 1    1    2   20 f   15.707   1.0892   2.4997   0.3422 
1 1 1    1    2   21 o   20.251   0.9513   4.1413   0.3853 
1 1 1    1    2   22 o   10.858   1.2930   1.2028   0.2808 
1 1 1    1    2   23 x  ?   ?   ?   ?  
1 1 1    1    3    0 o   56.422   1.9738   32.019   2.2214 
1 1 1    1    3    1 o   27.113   0.7263   7.3557   0.3938 
1 1 1    1    3    2 o   74.769   1.9163   56.137   2.8656 
1 1 1    1    3    3 o   63.326   1.6344   40.227   2.0700 
1 1 1    1    3    4 o   55.741   1.6731   31.177   1.8652 
1 1 1    1    3    5 o   42.007   1.1582   17.677   0.9730 
1 1 1    1    3    6 o   50.813   1.8647   25.944   1.8950 
1 1 1    1    3    7 o   41.110   1.3394   16.946   1.1013 
1 1 1    1    3    8 o   33.031   1.5566   10.954   1.0283 
1 1 1    1    3    9 o   49.815   2.6292   25.110   2.6194 
1 1 1    1    3   10 o   57.778   2.1164   33.653   2.4456 
1 1 1    1    3   11 o   33.834   1.4245   11.493   0.9639 
1 1 1    1    3   12 o   54.380   2.1156   29.899   2.3010 
1 1 1    1    3   13 o   38.025   1.4241   14.558   1.0830 
1 1 1    1    3   14 o   63.296   2.0639   40.755   2.6128 
1 1 1    1    3   15 o   73.032   1.9365   54.077   2.8285 
1 1 1    1    3   16 o   32.140   1.0211   10.369   0.6564 
1 1 1    1    3   17 o   31.335   1.0154   9.8658   0.6363 
1 1 1    1    3   18 o   17.054   1.0299   2.9300   0.3513 
1 1 1    1    3   19 o   19.140   1.1733   3.7158   0.4491 
1 1 1    1    3   20 o   30.764   1.3217   9.6476   0.8132 
1 1 1    1    3   21 o   15.159   1.3391   2.3435   0.4060 
1 1 1    1    3   22 o   15.533   1.1484   2.4572   0.3568 
1 1 1    1    4    0 o   39.146   1.3011   15.392   1.0162 
1 1 1    1    4    1 o   27.000   0.8216   7.2968   0.4437 
1 1 1    1    4    2 o   58.258   1.4887   34.045   1.7345 
1 1 1    1    4    3 o   43.112   1.3103   18.632   1.1298 
1 1 1    1    4    4 o   41.007   1.1619   16.850   0.9530 
1 1 1    1    4    5 o   12.616   0.7250   1.5929   0.1829 
1 1 1    1    4    6 o   15.738   0.5986   2.4784   0.1884 
1 1 1    1    4    7 o   35.535   1.2092   12.659   0.8594 
1 1 1    1    4    8 o   43.781   1.6401   19.260   1.4361 
1 1 1    1    4    9 o   32.198   1.1193   10.391   0.7208 
1 1 1    1    4   10 o   52.344   1.8978   27.612   1.9868 
1 1 1    1    4   11 o   20.444   1.0464   4.1923   0.4279 
1 1 1    1    4   12 o   31.587   1.0640   10.019   0.6722 
1 1 1    1    4   13 o   16.336   1.1347   2.6827   0.3707 
1 1 1    1    4   14 o   67.052   2.2302   45.779   2.9908 
1 1 1    1    4   15 o   26.342   1.2586   6.9795   0.6631 
1 1 1    1    4   16 o   13.027   1.2713   1.7096   0.3312 
1 1 1    1    4   17 o   6.4350   1.8833   0.4321   0.2577 
1 1 1    1    4   18 o   13.786   1.2476   1.9302   0.3440 
1 1 1    1    4   19 f   16.919   1.3255   2.9191   0.4485 
1 1 1    1    4   20 o   10.349   2.1531   1.1620   0.4309 
1 1 1    1    4   21 o   16.314   1.3672   2.7258   0.4461 
1 1 1    1    5    0 o   8.2399   0.7994   0.6983   0.1295 
1 1 1    1    5    1 o   21.636   0.7346   4.6852   0.3179 
1 1 1    1    5    2 o   66.732   1.6220   44.731   2.1648 
1 1 1    1    5    3 o   9.4751   0.5612   0.8983   0.1064 
1 1 1    1    5    4 o   16.037   1.0687   2.5769   0.3428 
1 1 1    1    5    5 o   50.170   1.8565   25.325   1.8628 
1 1 1    1    5    6 o   23.409   0.8399   5.4869   0.3932 
1 1 1    1    5    7 o   20.319   0.7508   4.1334   0.3051 
1 1 1    1    5    8 o   52.978   1.5745   28.224   1.6683 
1 1 1    1    5    9 o   51.904   1.8682   27.201   1.9394 
1 1 1    1    5   10 o   29.035   0.9231   8.4558   0.5360 
1 1 1    1    5   11 o   44.796   1.4503   20.237   1.2994 
1 1 1    1    5   12 o   37.053   1.3524   13.826   1.0022 
1 1 1    1    5   13 o   36.798   1.3444   13.628   0.9894 
1 1 1    1    5   14 o   61.693   2.2555   38.815   2.7829 
1 1 1    1    5   15 o   25.591   1.2623   6.6021   0.6460 
1 1 1    1    5   16 o   8.6284   1.3665   0.7548   0.2358 
1 1 1    1    5   17 f   7.2897   2.1915   0.5664   0.3452 
1 1 1    1    5   18 o   19.129   1.5536   3.7578   0.5944 
1 1 1    1    5   19 o   33.336   1.0474   11.245   0.6983 
1 1 1    1    5   20 o   14.409   1.6829   2.1521   0.4850 
1 1 1    1    5   21 x  ?   ?   ?   ?  
1 1 1    1    6    0 o   30.769   1.1452   9.5187   0.7026 
1 1 1    1    6    1 o   46.517   1.5541   21.743   1.4459 
1 1 1    1    6    2 o   15.214   0.8209   2.3180   0.2498 
1 1 1    1    6    3 o   56.522   1.8021   32.171   2.0372 
1 1 1    1    6    4 o   32.258   1.0523   10.432   0.6789 
1 1 1    1    6    5 o   27.992   0.9651   7.8541   0.5403 
1 1 1    1    6    6 o   21.987   0.9882   4.8481   0.4345 
1 1 1    1    6    7 o   33.385   1.1114   11.194   0.7421 
1 1 1    1    6    8 o   20.823   0.7939   4.3467   0.3306 
1 1 1    1    6    9 o   34.819   0.8771   12.161   0.6108 
1 1 1    1    6   10 o   54.085   1.4018   29.467   1.5164 
1 1 1    1    6   11 o   17.651   0.7730   3.1221   0.2729 
1 1 1    1    6   12 o   20.396   0.9029   4.1729   0.3683 
1 1 1    1    6   13 o   61.887   1.7736   38.874   2.1952 
1 1 1    1    6   14 o   38.211   1.4466   14.801   1.1055 
1 1 1    1    6   15 o   8.8589   1.1114   0.7937   0.1969 
1 1 1    1    6   16 o   5.7863   1.6777   0.3531   0.2054 
1 1 1    1    6   17 o   4.6469   1.8729   0.1118   0.2680 
1 1 1    1    6   18 o   6.1579   1.8014   0.4011   0.2358 
1 1 1    1    6   19 f   23.195   0.7219   5.4188   0.3349 
1 1 1    1    7    0 o   19.076   0.9820   3.6745   0.3726 
1 1 1    1    7    1 o   30.263   1.2090   9.2100   0.7317 
1 1 1    1    7    2 o   30.712   0.9162   9.4634   0.5628 
1 1 1    1    7    3 o   10.454   0.6191   1.0946   0.1295 
1 1 1    1    7    4 o   16.469   0.7823   2.7191   0.2577 
1 1 1    1    7    5 f   9.8864   0.8637   0.9803   0.1708 
1 1 1    1    7    6 o   27.644   0.9168   7.6663   0.5069 
1 1 1    1    7    7 o   28.172   1.0247   7.9671   0.5774 
1 1 1    1    7    8 o   35.766   1.0790   12.845   0.7719 
1 1 1    1    7    9 f   32.454   1.0421   10.576   0.6764 
1 1 1    1    7   10 o   32.303   1.0094   10.481   0.6521 
1 1 1    1    7   11 f   38.082   1.0796   14.594   0.8223 
1 1 1    1    7   12 o   35.727   0.9798   12.852   0.7001 
1 1 1    1    7   13 o   22.158   0.8297   4.9417   0.3677 
1 1 1    1    7   14 o   14.964   1.0966   2.2694   0.3282 
1 1 1    1    7   15 o   17.209   1.2167   3.0096   0.4187 
1 1 1    1    7   16 o   10.850   1.5488   1.2082   0.3361 
1 1 1    1    7   17 o   23.421   0.7954   5.5294   0.3726 
1 1 1    1    7   18 o   12.406   1.1659   1.5735   0.2893 
1 1 1    1    8    0 o   22.153   1.5912   5.0049   0.6977 
1 1 1    1    8    1 o   66.714   2.4091   45.434   3.2144 
1 1 1    1    8    2 o   6.0046   1.6868   0.3744   0.2109 
1 1 1    1    8    3 f   26.234   0.8525   6.9005   0.4473 
1 1 1    1    8    4 o   20.559   0.8484   4.2385   0.3489 
1 1 1    1    8    5 o   23.522   0.9095   5.5513   0.4279 
1 1 1    1    8    6 o   20.251   0.8538   4.1145   0.3458 
1 1 1    1    8    7 o   22.672   0.8136   5.1574   0.3689 
1 1 1    1    8    8 f   46.194   1.4255   21.605   1.3170 
1 1 1    1    8    9 o   21.132   1.0828   4.5053   0.4576 
1 1 1    1    8   10 o   16.526   1.1327   2.7641   0.3744 
1 1 1    1    8   11 f   28.954   0.7934   8.4412   0.4595 
1 1 1    1    8   12 o   31.098   1.0221   9.7843   0.6357 
1 1 1    1    8   13 o   14.877   1.7485   2.2864   0.5202 
1 1 1    1    8   14 o   13.863   1.1595   1.9509   0.3215 
1 1 1    1    8   15 o   15.148   1.3441   2.3484   0.4072 
1 1 1    1    8   16 o   5.0400   1.8496   0.2249   0.2443 
1 1 1    1    9    0 o   30.711   2.0652   9.7011   1.2568 
1 1 1    1    9    1 o   31.435   1.6724   10.083   1.0514 
1 1 1    1    9    2 o   26.803   1.3106   7.2773   0.7026 
1 1 1    1    9    3 o   10.961   1.1561   1.2143   0.2534 
1 1 1    1    9    4 o   17.785   0.9842   3.1895   0.3501 
1 1 1    1    9    5 f   37.521   0.9160   14.191   0.6874 
1 1 1    1    9    6 o   21.943   0.8891   4.8548   0.3902 
1 1 1    1    9    7 o   29.985   0.6699   9.0356   0.4017 
1 1 1    1    9    8 o   8.9785   0.8427   0.8126   0.1513 
1 1 1    1    9    9 o   10.945   1.0107   1.2113   0.2212 
1 1 1    1    9   10 o   18.239   1.1146   3.3712   0.4066 
1 1 1    1    9   11 o   24.884   1.0918   6.2751   0.5433 
1 1 1    1    9   12 o   9.9014   2.5911   1.1019   0.5190 
1 1 1    1    9   13 f   23.024   1.0968   5.3975   0.5050 
1 1 1    1   10    0 o   3.3341   2.1226   0.0565   0.3021 
1 1 1    1   10    1 o   32.510   1.4871   10.824   0.9669 
1 1 1    1   10    2 o   12.096   1.3516   1.4921   0.3270 
1 1 1    1   10    3 o   13.697   1.2735   1.9090   0.3489 
1 1 1    1   10    4 o   18.147   1.1806   3.3427   0.4285 
1 1 1    1   10    5 o   27.422   0.9076   7.5873   0.4978 
1 1 1    1   10    6 o   6.5928   1.6851   0.4655   0.2230 
1 1 1    1   10    7 o   6.4399   1.3195   0.4382   0.1641 
1 1 1    1   10    8 o   9.1133   0.9570   0.8405   0.1744 
1 1 1    1   10    9 o   28.175   0.7625   8.0072   0.4297 
1 1 1    1   10   10 f   14.466   0.7100   2.1107   0.2054 
1 1 1    1   11    0 o   3.7910   2.1106   0.2097   0.2340 
1 1 1    1   11    1 o   13.575   1.4640   1.9090   0.3975 
1 1 1    1   11    2 o   12.436   1.9109   1.6434   0.4753 
1 1 1    1   11    3 o   14.774   1.5509   2.2761   0.4583 
1 1 1    2    0    0 x  ?   ?   ?   ?  
1 1 1    2    0    1 x  ?   ?   ?   ?  
1 1 1    2    0    2 o   47.375   4.7432   23.645   4.4123 
1 1 1    2    0    3 f   1.6785   1.0838   0.0036   0.0820 
1 1 1    2    0    4 o   5.8114   0.9557   0.3598   0.1033 
1 1 1    2    0    5 o   96.839   10.559  111.085   20.025 
1 1 1    2    0    6 o   8.3459   0.8420   0.7184   0.1380 
1 1 1    2    0    7 o   33.090   1.5827   11.075   1.0423 
1 1 1    2    0    8 o   6.1952   1.7149   0.4637   0.1835 
1 1 1    2    0    9 o   7.0165   1.3859   0.5464   0.1732 
1 1 1    2    0   10 o   15.844   1.3101   2.5690   0.4096 
1 1 1    2    0   11 o   7.7949   1.6544   0.6856   0.2267 
1 1 1    2    0   12 o   18.614   1.1719   3.5153   0.4327 
1 1 1    2    0   13 o   11.522   1.4517   1.3492   0.3379 
1 1 1    2    0   14 o   6.5012   4.1718   0.2419   1.1876 
1 1 1    2    0   15 o   16.951   1.7547   3.0066   0.5834 
1 1 1    2    0   16 f   15.162   1.5399   2.3988   0.4583 
1 1 1    2    0   17 o   26.493   0.9362   7.0780   0.4947 
1 1 1    2    0   18 o   20.565   0.8289   4.2665   0.3397 
1 1 1    2    0   19 o   26.043   0.9079   6.8476   0.4716 
1 1 1    2    1    0 o   17.285   1.2128   3.0364   0.4151 
1 1 1    2    1    1 o   21.580   1.1801   4.6712   0.5093 
1 1 1    2    1    2 o   6.9938   0.7995   0.4899   0.1118 
1 1 1    2    1    3 o   26.360   1.2266   6.9740   0.6467 
1 1 1    2    1    4 o   23.243   0.9243   5.4145   0.4297 
1 1 1    2    1    5 o   14.714   0.6691   2.1679   0.1969 
1 1 1    2    1    6 o   15.357   0.6945   2.3624   0.2133 
1 1 1    2    1    7 o   3.7388   0.9228   0.1459   0.0687 
1 1 1    2    1    8 o   33.215   1.2388   11.101   0.8229 
1 1 1    2    1    9 o   14.088   0.9038   1.9910   0.2547 
1 1 1    2    1   10 o   20.806   0.8515   4.3400   0.3543 
1 1 1    2    1   11 o   5.9195   1.7010   0.3622   0.2121 
1 1 1    2    1   12 o   13.337   0.9980   1.7862   0.2662 
1 1 1    2    1   13 f   7.7835   1.1517   0.6102   0.1793 
1 1 1    2    1   14 o   11.159   0.8850   1.2526   0.1975 
1 1 1    2    1   15 o   14.797   0.7291   2.2013   0.2158 
1 1 1    2    1   16 o   19.070   0.6932   3.6563   0.2644 
1 1 1    2    1   17 o   24.195   0.8440   5.8989   0.4084 
1 1 1    2    1   18 f   20.953   0.8600   4.4287   0.3604 
1 1 1    2    1   19 o   6.3079   2.0397   0.4175   0.2929 
1 1 1    2    2    0 o   16.708   1.3165   2.8492   0.4345 
1 1 1    2    2    1 o   16.714   0.8327   2.7987   0.2784 
1 1 1    2    2    2 o   2.8063   0.6690   0.0820   0.0371 
1 1 1    2    2    3 o   31.908   1.8000   10.276   1.1487 
1 1 1    2    2    4 o   13.149   0.6956   1.7315   0.1829 
1 1 1    2    2    5 o   41.923   2.8168   18.066   2.3618 
1 1 1    2    2    6 o   21.972   0.6888   4.8366   0.3027 
1 1 1    2    2    7 o   42.020   1.5143   17.821   1.2726 
1 1 1    2    2    8 o   14.380   0.6424   2.0712   0.1848 
1 1 1    2    2    9 o   15.682   0.7053   2.4639   0.2212 
1 1 1    2    2   10 f   23.866   0.8289   5.7099   0.3957 
1 1 1    2    2   11 o   15.606   0.8996   2.4432   0.2808 
1 1 1    2    2   12 o   21.104   0.9201   4.4719   0.3884 
1 1 1    2    2   13 o   22.362   0.8615   5.0244   0.3853 
1 1 1    2    2   14 o   9.8869   1.0143   0.9864   0.2006 
1 1 1    2    2   15 o   11.117   1.0661   1.2514   0.2370 
1 1 1    2    2   16 o   26.314   0.9100   6.9874   0.4789 
1 1 1    2    2   17 o   14.195   1.2395   2.0488   0.3519 
1 1 1    2    2   18 o   23.259   1.0557   5.4869   0.4911 
1 1 1    2    2   19 o   13.440   1.8788   1.9138   0.5050 
1 1 1    2    3    0 o   27.715   1.6178   7.7933   0.8904 
1 1 1    2    3    1 o   2.9124   1.0425   0.0717   0.0772 
1 1 1    2    3    2 o   25.962   1.1565   6.7723   0.6005 
1 1 1    2    3    3 o   14.814   0.6769   2.1983   0.2006 
1 1 1    2    3    4 o   45.155   2.0014   20.712   1.8075 
1 1 1    2    3    5 o   11.446   0.7805   1.3134   0.1787 
1 1 1    2    3    6 o   17.200   0.7261   2.9647   0.2498 
1 1 1    2    3    7 o   8.3266   0.5292   0.6941   0.0881 
1 1 1    2    3    8 o   33.566   0.9587   11.304   0.6436 
1 1 1    2    3    9 o   29.958   0.9261   9.0027   0.5549 
1 1 1    2    3   10 o   6.7130   1.6114   0.4734   0.2139 
1 1 1    2    3   11 o   24.337   0.9102   5.9463   0.4431 
1 1 1    2    3   12 o   15.805   0.9883   2.5131   0.3124 
1 1 1    2    3   13 o   22.487   0.9527   5.0955   0.4285 
1 1 1    2    3   14 o   14.493   1.0987   2.1278   0.3185 
1 1 1    2    3   15 o   23.720   1.0492   5.6959   0.4978 
1 1 1    2    3   16 o   24.868   1.0656   6.2599   0.5300 
1 1 1    2    3   17 o   10.126   2.2762   1.1268   0.4497 
1 1 1    2    3   18 o   5.7855   2.4463   0.1039   0.4880 
1 1 1    2    4    0 o   14.040   1.0439   2.0080   0.2899 
1 1 1    2    4    1 o   13.262   0.5797   1.7613   0.1538 
1 1 1    2    4    2 o   33.521   1.0162   11.283   0.6813 
1 1 1    2    4    3 o   35.792   1.1020   12.872   0.7889 
1 1 1    2    4    4 o   8.1828   1.2218   0.6734   0.2000 
1 1 1    2    4    5 f   13.938   0.8437   1.9479   0.2352 
1 1 1    2    4    6 o   4.2255   1.4095   0.1696   0.1398 
1 1 1    2    4    7 o   23.936   0.7706   5.7415   0.3689 
1 1 1    2    4    8 o   15.201   0.7377   2.3156   0.2243 
1 1 1    2    4    9 o   22.914   0.8249   5.2662   0.3780 
1 1 1    2    4   10 o   7.5140   1.0030   0.5676   0.1507 
1 1 1    2    4   11 o   9.7878   1.0370   0.9651   0.2030 
1 1 1    2    4   12 o   6.2357   2.0531   0.3902   0.2966 
1 1 1    2    4   13 o   12.997   1.2649   1.7187   0.3288 
1 1 1    2    4   14 o   25.124   0.9325   6.3736   0.4686 
1 1 1    2    4   15 o   15.251   1.6319   2.3928   0.4978 
1 1 1    2    4   16 o   6.3969   2.6775   0.1568   0.5749 
1 1 1    2    4   17 o   9.9744   3.4516   1.1499   0.8399 
1 1 1    2    5    0 o   1.9528   1.3263  -0.0662   0.1495 
1 1 1    2    5    1 o   10.845   0.8434   1.1791   0.1829 
1 1 1    2    5    2 o   44.556   1.3436   19.980   1.1973 
1 1 1    2    5    3 o   10.240   0.6499   1.0502   0.1331 
1 1 1    2    5    4 o   17.085   0.7951   2.9258   0.2717 
1 1 1    2    5    5 o   8.5130   0.8781   0.7269   0.1495 
1 1 1    2    5    6 o   20.357   0.9568   4.1601   0.3896 
1 1 1    2    5    7 o   15.527   0.6948   2.4165   0.2158 
1 1 1    2    5    8 o   33.694   0.9118   11.406   0.6144 
1 1 1    2    5    9 o   30.403   0.9835   9.3054   0.5980 
1 1 1    2    5   10 o   19.110   0.7187   3.6684   0.2747 
1 1 1    2    5   11 o   14.717   0.8838   2.1837   0.2601 
1 1 1    2    5   12 o   8.5907   1.5377   0.7791   0.2547 
1 1 1    2    5   13 o   19.358   0.9623   3.7851   0.3726 
1 1 1    2    5   14 o   13.129   1.7452   1.7813   0.4583 
1 1 1    2    5   15 o   18.178   1.7319   3.4278   0.6296 
1 1 1    2    5   16 o   8.9310   3.2784   0.8582   0.7676 
1 1 1    2    6    0 o   4.1282   2.2155   0.2492   0.2486 
1 1 1    2    6    1 o   24.876   0.9467   6.2150   0.4710 
1 1 1    2    6    2 o   24.513   0.8678   6.0314   0.4254 
1 1 1    2    6    3 f   5.9726   0.5800   0.3574   0.0693 
1 1 1    2    6    4 o   6.3000   1.0226   0.3993   0.1288 
1 1 1    2    6    5 o   8.1881   1.6500   0.7056   0.2607 
1 1 1    2    6    6 o   23.477   0.8996   5.5446   0.4224 
1 1 1    2    6    7 o   9.4026   0.9922   0.8916   0.1866 
1 1 1    2    6    8 o   12.882   0.7053   1.6677   0.1817 
1 1 1    2    6    9 o   6.1136   0.6661   0.3756   0.0814 
1 1 1    2    6   10 o   7.2538   1.0264   0.5324   0.1489 
1 1 1    2    6   11 f   14.446   0.8877   2.1047   0.2565 
1 1 1    2    6   12 o   34.020   0.6601   11.629   0.4491 
1 1 1    2    6   13 o   13.468   1.2545   1.8482   0.3379 
1 1 1    2    6   14 o   11.085   1.5187   1.2696   0.3367 
1 1 1    2    7    0 o   13.563   1.2803   1.9023   0.3416 
1 1 1    2    7    1 o   29.231   0.7225   8.5876   0.4224 
1 1 1    2    7    2 o   3.0897   1.2904   0.0201   0.1331 
1 1 1    2    7    3 o   8.1116   1.0527   0.6655   0.1708 
1 1 1    2    7    4 o   15.642   0.6139   2.4566   0.1921 
1 1 1    2    7    5 o   13.369   0.9115   1.8038   0.2437 
1 1 1    2    7    6 o   5.7681   1.7816   0.3458   0.2261 
1 1 1    2    7    7 o   9.4467   1.3478   0.9104   0.2547 
1 1 1    2    7    8 o   24.430   0.8322   6.0132   0.4066 
1 1 1    2    7    9 o   4.1433   1.4646   0.1544   0.1519 
1 1 1    2    7   10 o   7.4901   0.6816   0.5640   0.1021 
1 1 1    2    7   11 o   13.354   0.9739   1.8050   0.2601 
1 1 1    2    7   12 o   4.4472   1.8016   0.1015   0.2498 
1 1 1    2    8    0 o   33.430   1.6641   11.424   1.1067 
1 1 1    2    8    1 o   22.408   1.3086   5.1143   0.5865 
1 1 1    2    8    2 f   9.7758   0.9263   0.9645   0.1811 
1 1 1    2    8    3 o   13.402   0.7437   1.8069   0.1993 
1 1 1    2    8    4 o   13.830   0.8020   1.9260   0.2218 
1 1 1    2    8    5 o   15.600   0.6798   2.4462   0.2121 
1 1 1    2    8    6 o   23.370   0.7555   5.4978   0.3531 
1 1 1    2    8    7 o   16.228   0.9494   2.6632   0.3081 
1 1 1    2    8    8 o   6.5248   1.9070   0.4570   0.2644 
1 1 1    2    8    9 o   5.3404   2.0220   0.2352   0.2966 
1 1 1    2    9    0 f   1.4553   0.9225   0.0103   0.0565 
1 1 1    2    9    1 o   6.5711   0.7122   0.4352   0.0936 
1 1 1    2    9    2 o   4.9355   2.1760  -0.0608   0.4181 
1 1 1    2    9    3 o   3.1726   1.2362   0.0656   0.1130 
1 1 1    2    9    4 f   9.2181   1.0153   0.8648   0.1872 
1 1 1    3    0    1 o   6.6353   3.9608   0.5980   0.9092 
1 1 1    3    0    2 x  ?   ?   ?   ?  
1 1 1    3    0    3 o   4.9659   2.0440   0.3513   0.2000 
1 1 1    3    0    4 o   18.972   0.9745   3.6460   0.3677 
1 1 1    3    0    5 o   28.045   1.6071   8.0522   0.8952 
1 1 1    3    0    6 o   24.845   1.6878   6.3553   0.8308 
1 1 1    3    0    7 f   18.510   3.3728   3.9188   1.1316 
1 1 1    3    0    8 o   10.601   1.3929   1.1590   0.2942 
1 1 1    3    0    9 o   5.0736   3.0537   0.3264   0.5482 
1 1 1    3    0   10 f   6.5563   2.8599   0.6485   0.3865 
1 1 1    3    1    0 o   22.342   1.4320   5.1076   0.6345 
1 1 1    3    1    1 x  ?   ?   ?   ?  
1 1 1    3    1    2 o   3.9051   1.4520   0.1216   0.1513 
1 1 1    3    1    3 o   13.367   0.7729   1.7984   0.2066 
1 1 1    3    1    4 o   13.938   0.6649   1.9521   0.1854 
1 1 1    3    1    5 o   4.2572   1.2076   0.1890   0.1076 
1 1 1    3    1    6 o   5.3993   1.9808   0.2528   0.2802 
1 1 1    3    1    7 o   7.4832   0.7025   0.5634   0.1051 
1 1 1    3    1    8 o   10.898   1.1098   1.2076   0.2419 
1 1 1    3    1    9 o   8.9511   4.0906  -0.1264   1.6507 
1 1 1    3    2    0 o   7.2208   2.7314   0.7238   0.3683 
1 1 1    3    2    1 f   6.5364   1.2824   0.4491   0.1617 
1 1 1    3    2    2 o   10.915   1.0969   1.2070   0.2395 
1 1 1    3    2    3 o   19.097   0.6285   3.6630   0.2401 
1 1 1    3    2    4 o   10.926   0.7259   1.2009   0.1586 
1 1 1    3    2    5 f   4.3558   1.6387   0.1483   0.1939 
1 1 1    3    2    6 o   10.331   0.9560   1.0794   0.1975 
1 1 1    3    2    7 o   13.526   0.7144   1.8421   0.1933 
1 1 1    3    2    8 o   6.4558   0.8379   0.4212   0.1082 
1 1 1    3    2    9 f   9.8517   0.6046   0.9767   0.1191 
1 1 1    3    3    0 o   5.3994   3.7532  -0.7664   1.3529 
1 1 1    3    3    1 o   25.705   0.9174   6.6720   0.4716 
1 1 1    3    3    2 o   29.942   3.4770   10.240   2.0822 
1 1 1    3    3    3 x  ?   ?   ?   ?  
1 1 1    3    3    4 o   13.662   0.6451   1.8762   0.1763 
1 1 1    3    3    5 o   13.351   1.0265   1.8075   0.2741 
1 1 1    3    3    6 o   5.0139   2.0000   0.1562   0.3014 
1 1 1    3    3    7 o   9.1222   1.7445   0.8977   0.3069 
1 1 1    3    4    0 o   5.9934   4.1279  -0.5275   1.5431 
1 1 1    3    4    1 o   13.785   1.1309   1.9345   0.3118 
1 1 1    3    4    2 o   23.486   1.2771   5.6455   0.5999 
1 1 1    3    4    3 f   7.7195   2.1648   0.6576   0.3476 
1 1 1    3    4    4 f   8.0246   1.6321   0.6928   0.2528 
1 1 1    3    4    5 o   4.9698   1.5796   0.2553   0.1763 
#END OF REFLECTIONS
